diff --git a/parser/parser-cp2k/cp2kparser/generic/configurationreading.py b/parser/parser-cp2k/cp2kparser/generic/configurationreading.py
new file mode 100644
index 0000000000000000000000000000000000000000..e6e3d3f2edd38e98f1b8bd76e160b68ce1ea0e73
--- /dev/null
+++ b/parser/parser-cp2k/cp2kparser/generic/configurationreading.py
@@ -0,0 +1,19 @@
+import ase.io
+import logging
+logger = logging.getLogger("nomad")
+
+
+#===============================================================================
+def iread(filename, index=None, file_format=None):
+ """
+ """
+ try:
+ generator = ase.io.iread(filename, index, file_format)
+ except ValueError:
+ logger.error("ASE could not read the file '{}'.".format(filename))
+ raise
+
+ # Return the positions in a numpy array instead of the atoms object
+ for atoms in generator:
+ pos = atoms.positions
+ yield pos
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
index eeee6275fa9656d05fb6daffa4e9ada7ddd262ca..d4f41a8e9bbc6b8a4f14f410c8aae44ffa687acf 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py
@@ -423,3 +423,15 @@ class CommonMatcher(object):
for attr, callback in extractOnCloseTriggers(self).items():
onClose[attr] = [callback]
return onClose
+
+ #===========================================================================
+ def onclosecatcher(func):
+ """Used to catch exceptions in onClose
+ """
+ def dec():
+ try:
+ func()
+ except Exception, e:
+ print 'Decorator handled exception %s' % e
+ raise e
+ return dec
diff --git a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
index 04f154d77f0813782c8b9ebb717ae8a8ff7ceda3..c1a61e161cc9ef9675d0421128c1cc5677c89b8b 100644
--- a/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
+++ b/parser/parser-cp2k/cp2kparser/versions/cp2k262/geooptparser.py
@@ -1,6 +1,7 @@
from nomadcore.simple_parser import SimpleMatcher as SM
from nomadcore.baseclasses import MainHierarchicalParser
from commonmatcher import CommonMatcher
+from cp2kparser.generic.configurationreading import iread
from nomadcore.caching_backend import CachingLevel
import logging
import ase.io
@@ -28,21 +29,26 @@ class CP2KGeoOptParser(MainHierarchicalParser):
# Cache levels
self.caching_level_for_metaname.update({
'x_cp2k_optimization_energy': CachingLevel.ForwardAndCache,
+ 'x_cp2k_optimization_step_size_convergence_limit': CachingLevel.ForwardAndCache,
+ 'x_cp2k_section_geometry_optimization_information': CachingLevel.ForwardAndCache,
})
#=======================================================================
# SimpleMatchers
self.geo_opt = SM(
" *** STARTING GEOMETRY OPTIMIZATION ***".replace("*", "\*"),
- sections=["section_frame_sequence", "section_sampling_method"],
+ sections=["section_frame_sequence"],
subMatchers=[
- SM( " -------- Informations at step =\s+{}\s+------------".format(self.cm.regex_i),
+ SM( " *** CONJUGATE GRADIENTS ***".replace("*", "\*"),
+ adHoc=self.adHoc_conjugate_gradient()
+ ),
+ SM( " -------- Informations at step",
forwardMatch=True,
name="geooptstep",
repeats=True,
sections=["section_single_configuration_calculation", "section_system"],
subMatchers=[
- SM( " -------- Informations at step =\s+{}\s+------------".format(self.cm.regex_i),
+ SM( " -------- Informations at step",
sections=["x_cp2k_section_geometry_optimization_information"],
subMatchers=[
SM( " Optimization Method =\s+(?P<x_cp2k_optimization_method>{})".format(self.cm.regex_word)),
@@ -51,10 +57,12 @@ class CP2KGeoOptParser(MainHierarchicalParser):
SM( " Decrease in energy =\s+(?P<x_cp2k_optimization_energy_decrease>{})".format(self.cm.regex_word)),
SM( " Used time =\s+(?P<x_cp2k_optimization_used_time>{})".format(self.cm.regex_f)),
SM( " Max. step size =\s+(?P<x_cp2k_optimization_max_step_size__bohr>{})".format(self.cm.regex_f)),
+ SM( " Conv. limit for step size =\s+(?P<x_cp2k_optimization_step_size_convergence_limit__bohr>{})".format(self.cm.regex_f)),
SM( " Convergence in step size =\s+(?P<x_cp2k_optimization_step_size_convergence>{})".format(self.cm.regex_word)),
SM( " RMS step size =\s+(?P<x_cp2k_optimization_rms_step_size__bohr>{})".format(self.cm.regex_f)),
SM( " Convergence in RMS step =\s+(?P<x_cp2k_optimization_rms_step_size_convergence>{})".format(self.cm.regex_word)),
SM( " Max. gradient =\s+(?P<x_cp2k_optimization_max_gradient__bohr_1hartree>{})".format(self.cm.regex_f)),
+ SM( " Conv. limit for gradients =\s+(?P<x_cp2k_optimization_gradient_convergence_limit__bohr_1hartree>{})".format(self.cm.regex_f)),
SM( " Conv. for gradients =\s+(?P<x_cp2k_optimization_max_gradient_convergence>{})".format(self.cm.regex_word)),
SM( " RMS gradient =\s+(?P<x_cp2k_optimization_rms_gradient__bohr_1hartree>{})".format(self.cm.regex_f)),
SM( " Conv. in RMS gradients =\s+(?P<x_cp2k_optimization_rms_gradient_convergence>{})".format(self.cm.regex_word)),
@@ -73,7 +81,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
# computational time.
self.root_matcher = SM("",
forwardMatch=True,
- sections=["section_run"],
+ sections=["section_run", "section_sampling_method"],
subMatchers=[
SM( "",
forwardMatch=True,
@@ -93,18 +101,31 @@ class CP2KGeoOptParser(MainHierarchicalParser):
self.cache_service.push_value("number_of_frames_in_sequence")
self.cache_service.push_array_values("frame_sequence_potential_energy")
+ opt_section = section["x_cp2k_section_geometry_optimization_information"]
+ if opt_section is not None:
+ opt_section = opt_section[-1]
+ geo_limit = opt_section["x_cp2k_optimization_step_size_convergence_limit"]
+ if geo_limit is not None:
+ self.backend.addValue("geometry_optimization_geometry_change", geo_limit[0])
+ force_limit = opt_section["x_cp2k_optimization_gradient_convergence_limit"]
+ if force_limit is not None:
+ self.backend.addValue("geometry_optimization_threshold_force", force_limit[0])
+
+ def onClose_section_sampling_method(self, backend, gIndex, section):
+ self.backend.addValue("sampling_method", "geometry_optimization")
+
def onClose_x_cp2k_section_geometry_optimization_information(self, backend, gIndex, section):
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
+ if traj_file is not None:
+ try:
+ self.traj_iterator = iread(traj_file)
+ except ValueError:
+ # The format was not supported by ase
+ pass
#===========================================================================
# adHoc functions
@@ -122,6 +143,13 @@ class CP2KGeoOptParser(MainHierarchicalParser):
parser.backend.addValue("geometry_optimization_converged", False)
return wrapper
+ def adHoc_conjugate_gradient(self):
+ """Called when conjugate gradient method is used.
+ """
+ def wrapper(parser):
+ parser.backend.addValue("geometry_optimization_method", "conjugate_gradient")
+ return wrapper
+
def adHoc_step(self):
"""Called when all the step information has been retrieved from the
output file. Here further information is gathered from external files.
@@ -131,8 +159,7 @@ class CP2KGeoOptParser(MainHierarchicalParser):
# Get the next position from the trajectory file
if self.traj_iterator is not None:
- atoms = next(self.traj_iterator)
- pos = atoms.positions
+ pos = next(self.traj_iterator)
self.cache_service["atom_positions"] = pos
return wrapper
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/cg/H2O-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/cg/H2O-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..75ceb0fdf69e89336a6b94409d384f248a59c26d
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/cg/H2O-pos-1.xyz
@@ -0,0 +1,35 @@
+ 3
+ i = 1, E = -17.1534159246
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4175775999 2.2362362573 11.2616216864
+ H 11.9271436933 1.5723516602 10.0115134757
+ 3
+ i = 2, E = -17.1941015290
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4618486015 2.2314871691 11.3335607388
+ H 11.9990227122 1.5776813026 10.0384213366
+ 3
+ i = 3, E = -17.2092321965
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4884579626 2.2312983427 11.3362172362
+ H 11.9955329604 1.5759482262 10.0026671854
+ 3
+ i = 4, E = -17.2097667733
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4962705528 2.2308411983 11.3355758433
+ H 11.9975151486 1.5746309898 10.0054430868
+ 3
+ i = 5, E = -17.2097743028
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4957759240 2.2307207009 11.3354305795
+ H 11.9975745036 1.5747800582 10.0062718875
+ 3
+ i = 6, E = -17.2097743229
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4958168364 2.2307249171 11.3354322532
+ H 11.9975556812 1.5748088251 10.0062793864
+ 3
+ i = 7, E = -17.2097782066
+ O 12.2353220000 1.3766420000 10.8698800000
+ H 12.4958164689 2.2307248873 11.3354322515
+ H 11.9975558616 1.5748085240 10.0062792262
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
new file mode 100644
index 0000000000000000000000000000000000000000..37a1bb629c81711a8a029d43083f1e083183db60
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/cg/geo_opt.inp
@@ -0,0 +1,80 @@
+&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 100
+ 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/cg/unittest.out b/test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..a8d84bb8f6dc0b22ea40505d49875d2c86672f55
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/cg/unittest.out
@@ -0,0 +1,9143 @@
+ 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 2016-05-26 15:15:29.186
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11170
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/cg
+
+ 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 MEDIUM
+ 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 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 1205632 1205632 1205632 1205632
+ MEMORY| Buffers 282552 282552 282552 282552
+ MEMORY| Cached 3643784 3643784 3643784 3643784
+ MEMORY| Slab 220368 220368 220368 220368
+ MEMORY| SReclaimable 180024 180024 180024 180024
+ MEMORY| MemLikelyFree 5311992 5311992 5311992 5311992
+
+
+ *** 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
+
+ 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) **
+ ** **
+ *******************************************************************************
+
+ 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.]: 50.0
+ QS| Multi grid cutoff [a.u.]: 1) grid level 50.0
+ QS| 2) grid level 16.7
+ QS| 3) grid level 5.6
+ QS| 4) grid level 1.9
+ 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
+
+
+
+
+ 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.] 50.0
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -37 37 Points: 75
+ PW_GRID| Bounds 2 -37 37 Points: 75
+ PW_GRID| Bounds 3 -37 37 Points: 75
+ PW_GRID| Volume element (a.u.^3) 0.3060E-01 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 2
+ PW_GRID| Cutoff [a.u.] 16.7
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -22 22 Points: 45
+ PW_GRID| Bounds 2 -22 22 Points: 45
+ PW_GRID| Bounds 3 -22 22 Points: 45
+ PW_GRID| Volume element (a.u.^3) 0.1417 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 3
+ PW_GRID| Cutoff [a.u.] 5.6
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -12 12 Points: 25
+ PW_GRID| Bounds 2 -12 12 Points: 25
+ PW_GRID| Bounds 3 -12 12 Points: 25
+ PW_GRID| Volume element (a.u.^3) 0.8262 Volume (a.u.^3) 12909.5421
+ PW_GRID| Grid span FULLSPACE
+
+ PW_GRID| Information for grid number 4
+ PW_GRID| Cutoff [a.u.] 1.9
+ PW_GRID| spherical cutoff: NO
+ PW_GRID| Bounds 1 -7 7 Points: 15
+ PW_GRID| Bounds 2 -7 7 Points: 15
+ PW_GRID| Bounds 3 -7 7 Points: 15
+ PW_GRID| Volume element (a.u.^3) 3.825 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 -37 37 Points: 75
+ RS_GRID| Bounds 2 -37 37 Points: 75
+ RS_GRID| Bounds 3 -37 37 Points: 75
+
+ RS_GRID| Information for grid number 2
+ RS_GRID| Bounds 1 -22 22 Points: 45
+ RS_GRID| Bounds 2 -22 22 Points: 45
+ RS_GRID| Bounds 3 -22 22 Points: 45
+
+ RS_GRID| Information for grid number 3
+ RS_GRID| Bounds 1 -12 12 Points: 25
+ RS_GRID| Bounds 2 -12 12 Points: 25
+ RS_GRID| Bounds 3 -12 12 Points: 25
+
+ RS_GRID| Information for grid number 4
+ RS_GRID| Bounds 1 -7 7 Points: 15
+ RS_GRID| Bounds 2 -7 7 Points: 15
+ RS_GRID| Bounds 3 -7 7 Points: 15
+
+ 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
+
+ *******************************************************************************
+ *** STARTING GEOMETRY OPTIMIZATION ***
+ *** CONJUGATE GRADIENTS ***
+ *******************************************************************************
+
+ 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
+
+ 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: -8.0000036792 -0.0000036792
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0002780384
+ Total charge density g-space grids: 0.0002780384
+
+ 1 NoMix/Diag. 0.50E+00 0.2 1.13047649 -17.0019631348 -1.70E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998887767 0.0001112233
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0003929409
+ Total charge density g-space grids: 0.0003929409
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.38473426 -15.9278802655 1.07E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997670154 0.0002329846
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005147022
+ Total charge density g-space grids: 0.0005147022
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.07793383 -17.4323706972 -1.50E+00
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997731213 0.0002268787
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005085963
+ Total charge density g-space grids: 0.0005085963
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00860113 -17.1491094344 2.83E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997706989 0.0002293011
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005110188
+ Total charge density g-space grids: 0.0005110188
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00397228 -17.1763539146 -2.72E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997705264 0.0002294736
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005111912
+ Total charge density g-space grids: 0.0005111912
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00118787 -17.1538069467 2.25E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997700852 0.0002299148
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005116324
+ Total charge density g-space grids: 0.0005116324
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00058182 -17.1500462631 3.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697568 0.0002302432
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005119608
+ Total charge density g-space grids: 0.0005119608
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00051741 -17.1497234460 3.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696752 0.0002303248
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005120424
+ Total charge density g-space grids: 0.0005120424
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00020949 -17.1488945472 8.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696145 0.0002303855
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121031
+ Total charge density g-space grids: 0.0005121031
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00007913 -17.1490319035 -1.37E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696054 0.0002303946
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121122
+ Total charge density g-space grids: 0.0005121122
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00003440 -17.1488486191 1.83E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695916 0.0002304084
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121260
+ Total charge density g-space grids: 0.0005121260
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001646 -17.1488818860 -3.33E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695897 0.0002304103
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121279
+ Total charge density g-space grids: 0.0005121279
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000459 -17.1488284649 5.34E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -7.9997695897 0.0002304103
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121279
+ Total charge density g-space grids: 0.0005121279
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86724943365228
+ Hartree energy: 17.95658455742420
+ Exchange-correlation energy: -4.13977199794821
+
+ Total energy: -17.14882846488038
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.650970 -0.650970
+ 2 H 2 0.676279 0.323721
+ 3 H 2 0.672752 0.327248
+ # 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
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695888 0.0002304112
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121288
+ Total charge density g-space grids: 0.0005121288
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148823763526391
+
+
+ -------- Informations at step = 0 ------------
+ Optimization Method = SD
+ Total Energy = -17.1488237635
+ Used time = 2.769
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 1
+ --------------------------
+
+ 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
+
+ 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: -7.9997695888 0.0002304112
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121288
+ Total charge density g-space grids: 0.0005121288
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00000347 -17.1488237635 -1.71E+01
+
+ *** SCF run converged in 1 steps ***
+
+
+ Electronic density on regular grids: -7.9997695888 0.0002304112
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121288
+ Total charge density g-space grids: 0.0005121288
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86725544193982
+ Hartree energy: 17.95658438062815
+ Exchange-correlation energy: -4.13977312808572
+
+ Total energy: -17.14882376352639
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.650964 -0.650964
+ 2 H 2 0.676282 0.323718
+ 3 H 2 0.672755 0.327245
+ # 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148823763526394
+
+
+ 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
+
+ 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: -7.9997579383 0.0002420617
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008702485
+ Total charge density g-space grids: 0.0008702485
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.12145101 -17.1312295746 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997775900 0.0002224100
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008505968
+ Total charge density g-space grids: 0.0008505968
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.03175470 -17.0223034525 1.09E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997961675 0.0002038325
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008320193
+ Total charge density g-space grids: 0.0008320193
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01472258 -17.1492710110 -1.27E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997952342 0.0002047658
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008329526
+ Total charge density g-space grids: 0.0008329526
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00469377 -17.1207358040 2.85E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997953768 0.0002046232
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008328100
+ Total charge density g-space grids: 0.0008328100
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00051269 -17.1347756165 -1.40E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997953599 0.0002046401
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008328269
+ Total charge density g-space grids: 0.0008328269
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00016243 -17.1335791665 1.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997953516 0.0002046484
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008328352
+ Total charge density g-space grids: 0.0008328352
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00005727 -17.1332684376 3.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997953491 0.0002046509
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008328377
+ Total charge density g-space grids: 0.0008328377
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002319 -17.1332230758 4.54E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997953434 0.0002046566
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008328434
+ Total charge density g-space grids: 0.0008328434
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002007 -17.1332206431 2.43E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997953425 0.0002046575
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008328444
+ Total charge density g-space grids: 0.0008328444
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000677 -17.1332137852 6.86E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997953425 0.0002046575
+ Core density on regular grids: 8.0006281868 0.0006281868
+ Total charge density on r-space grids: 0.0008328444
+ Total charge density g-space grids: 0.0008328444
+
+ Overlap energy of the core charge distribution: 0.00000072922704
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.99254473955432
+ Hartree energy: 17.87968575238002
+ Exchange-correlation energy: -4.17255446047381
+
+ Total energy: -17.13321378522726
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.645414 -0.645414
+ 2 H 2 0.680490 0.319510
+ 3 H 2 0.674096 0.325904
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.545 -0.545
+ 2 H 2 1.000 0.714 0.286
+ 3 H 2 1.000 0.740 0.260
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.133213785227262
+
+
+ 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
+
+ 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: -7.9998953606 0.0001046394
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: -0.0000761062
+ Total charge density g-space grids: -0.0000761062
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.52294805 -17.1144949539 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998111317 0.0001888683
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000081226
+ Total charge density g-space grids: 0.0000081226
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.14549508 -17.6199469702 -5.05E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997388983 0.0002611017
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000803561
+ Total charge density g-space grids: 0.0000803561
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.06051442 -17.0005728752 6.19E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426889 0.0002573111
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000765655
+ Total charge density g-space grids: 0.0000765655
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01710346 -17.1782557440 -1.78E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997423366 0.0002576634
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000769178
+ Total charge density g-space grids: 0.0000769178
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00213141 -17.1386610792 3.96E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997424775 0.0002575225
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000767769
+ Total charge density g-space grids: 0.0000767769
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00066722 -17.1434161912 -4.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426095 0.0002573905
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000766449
+ Total charge density g-space grids: 0.0000766449
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00018024 -17.1451118242 -1.70E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426120 0.0002573880
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000766424
+ Total charge density g-space grids: 0.0000766424
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00008139 -17.1453800342 -2.68E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426581 0.0002573419
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000765962
+ Total charge density g-space grids: 0.0000765962
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00006821 -17.1453240346 5.60E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426627 0.0002573373
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000765917
+ Total charge density g-space grids: 0.0000765917
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00003065 -17.1453940807 -7.00E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426669 0.0002573331
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000765875
+ Total charge density g-space grids: 0.0000765875
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001015 -17.1453131123 8.10E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997426695 0.0002573305
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000765849
+ Total charge density g-space grids: 0.0000765849
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000643 -17.1453247763 -1.17E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9997426695 0.0002573305
+ Core density on regular grids: 7.9998192544 -0.0001807456
+ Total charge density on r-space grids: 0.0000765849
+ Total charge density g-space grids: 0.0000765849
+
+ Overlap energy of the core charge distribution: 0.00000011004855
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.72972618558615
+ Hartree energy: 18.05634434664654
+ Exchange-correlation energy: -4.09850487269383
+
+ Total energy: -17.14532477632743
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.645891 -0.645891
+ 2 H 2 0.669963 0.330037
+ 3 H 2 0.684146 0.315854
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.567 -0.567
+ 2 H 2 1.000 0.733 0.267
+ 3 H 2 1.000 0.700 0.300
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.145324776327428
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9995702795 0.0004297205
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0007114382
+ Total charge density g-space grids: 0.0007114382
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.67965058 -17.0604137380 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9996772578 0.0003227422
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0006044598
+ Total charge density g-space grids: 0.0006044598
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.21751174 -16.3843592939 6.76E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997742072 0.0002257928
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005075104
+ Total charge density g-space grids: 0.0005075104
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.10242506 -17.2759628633 -8.92E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997692915 0.0002307085
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005124261
+ Total charge density g-space grids: 0.0005124261
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.03148526 -17.0731936674 2.03E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997700622 0.0002299378
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005116554
+ Total charge density g-space grids: 0.0005116554
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00384844 -17.1625755225 -8.94E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997698324 0.0002301676
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005118852
+ Total charge density g-space grids: 0.0005118852
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00150305 -17.1527627464 9.81E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697131 0.0002302869
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005120045
+ Total charge density g-space grids: 0.0005120045
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00043080 -17.1492845243 3.48E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696664 0.0002303336
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005120512
+ Total charge density g-space grids: 0.0005120512
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00020806 -17.1489338057 3.51E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696068 0.0002303932
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121109
+ Total charge density g-space grids: 0.0005121109
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00013527 -17.1488161672 1.18E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997696013 0.0002303987
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121164
+ Total charge density g-space grids: 0.0005121164
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00005218 -17.1487485979 6.76E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695939 0.0002304061
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121237
+ Total charge density g-space grids: 0.0005121237
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00002429 -17.1488594322 -1.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695900 0.0002304100
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121276
+ Total charge density g-space grids: 0.0005121276
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00001199 -17.1488186096 4.08E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695889 0.0002304111
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121287
+ Total charge density g-space grids: 0.0005121287
+
+ 13 Pulay/Diag. 0.50E+00 0.2 0.00000585 -17.1488368774 -1.83E-05
+
+ *** SCF run converged in 13 steps ***
+
+
+ Electronic density on regular grids: -7.9997695889 0.0002304111
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121287
+ Total charge density g-space grids: 0.0005121287
+
+ Overlap energy of the core charge distribution: 0.00000008790619
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86724176947690
+ Hartree energy: 17.95658396360291
+ Exchange-correlation energy: -4.13977215249191
+
+ Total energy: -17.14883687742075
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.650967 -0.650967
+ 2 H 2 0.676280 0.323720
+ 3 H 2 0.672753 0.327247
+ # 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
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695883 0.0002304117
+ Core density on regular grids: 8.0002817176 0.0002817176
+ Total charge density on r-space grids: 0.0005121293
+ Total charge density g-space grids: 0.0005121293
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.148823763528661
+
+
+ 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
+
+ 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: -8.0000100993 -0.0000100993
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: -0.0000448278
+ Total charge density g-space grids: -0.0000448278
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.96307932 -17.0781770188 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998874923 0.0001125077
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0000777791
+ Total charge density g-space grids: 0.0000777791
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.11961836 -17.5668216862 -4.89E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997741228 0.0002258772
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001911486
+ Total charge density g-space grids: 0.0001911486
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.08274697 -17.1326195246 4.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997789521 0.0002210479
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001863193
+ Total charge density g-space grids: 0.0001863193
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.03626570 -17.2718287947 -1.39E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997783386 0.0002216614
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001869329
+ Total charge density g-space grids: 0.0001869329
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00336833 -17.1418069622 1.30E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784082 0.0002215918
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001868632
+ Total charge density g-space grids: 0.0001868632
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00054460 -17.1501585598 -8.35E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784562 0.0002215438
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001868152
+ Total charge density g-space grids: 0.0001868152
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00016582 -17.1511740833 -1.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784702 0.0002215298
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001868012
+ Total charge density g-space grids: 0.0001868012
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00010872 -17.1514047353 -2.31E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784933 0.0002215067
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001867782
+ Total charge density g-space grids: 0.0001867782
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00005412 -17.1514404459 -3.57E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784959 0.0002215041
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001867755
+ Total charge density g-space grids: 0.0001867755
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00002456 -17.1514299963 1.04E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997784982 0.0002215018
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001867732
+ Total charge density g-space grids: 0.0001867732
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00001196 -17.1513674981 6.25E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997785002 0.0002214998
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001867712
+ Total charge density g-space grids: 0.0001867712
+
+ 12 Pulay/Diag. 0.50E+00 0.2 0.00000736 -17.1513811126 -1.36E-05
+
+ *** SCF run converged in 12 steps ***
+
+
+ Electronic density on regular grids: -7.9997785002 0.0002214998
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001867712
+ Total charge density g-space grids: 0.0001867712
+
+ Overlap energy of the core charge distribution: 0.00000021397286
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.92571861981575
+ Hartree energy: 17.91118827227143
+ Exchange-correlation energy: -4.15539767272498
+
+ Total energy: -17.15138111257978
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.650650 -0.650650
+ 2 H 2 0.678489 0.321511
+ 3 H 2 0.670860 0.329140
+ # 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 0.718 0.282
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997785001 0.0002214999
+ Core density on regular grids: 7.9999652714 -0.0000347286
+ Total charge density on r-space grids: 0.0001867714
+ Total charge density g-space grids: 0.0001867714
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.151372220010536
+
+
+ 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
+
+ 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: -7.9997053754 0.0002946246
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0002362166
+ Total charge density g-space grids: 0.0002362166
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.27953885 -17.1442113989 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997414820 0.0002585180
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0002001100
+ Total charge density g-space grids: 0.0002001100
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.05043130 -16.9746933491 1.70E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997746950 0.0002253050
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001668970
+ Total charge density g-space grids: 0.0001668970
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.03361599 -17.1686923611 -1.94E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997733101 0.0002266899
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001682819
+ Total charge density g-space grids: 0.0001682819
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01298038 -17.1142986414 5.44E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997735696 0.0002264304
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001680224
+ Total charge density g-space grids: 0.0001680224
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00125970 -17.1576170159 -4.33E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997735084 0.0002264916
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001680836
+ Total charge density g-space grids: 0.0001680836
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00036160 -17.1543280779 3.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997734814 0.0002265186
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001681106
+ Total charge density g-space grids: 0.0001681106
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00011737 -17.1535208223 8.07E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997734718 0.0002265282
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001681202
+ Total charge density g-space grids: 0.0001681202
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00005656 -17.1534039177 1.17E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997734564 0.0002265436
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001681356
+ Total charge density g-space grids: 0.0001681356
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00003833 -17.1533765593 2.74E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997734549 0.0002265451
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001681371
+ Total charge density g-space grids: 0.0001681371
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001368 -17.1533724481 4.11E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997734533 0.0002265467
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001681387
+ Total charge density g-space grids: 0.0001681387
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000661 -17.1534012845 -2.88E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997734533 0.0002265467
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001681387
+ Total charge density g-space grids: 0.0001681387
+
+ Overlap energy of the core charge distribution: 0.00000013668337
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.89959352986295
+ Hartree energy: 17.92838877212972
+ Exchange-correlation energy: -4.14849317722285
+
+ Total energy: -17.15340128446164
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.651455 -0.651455
+ 2 H 2 0.677567 0.322433
+ 3 H 2 0.670978 0.329022
+ # 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 0.720 0.280
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997734529 0.0002265471
+ Core density on regular grids: 7.9999415920 -0.0000584080
+ Total charge density on r-space grids: 0.0001681391
+ Total charge density g-space grids: 0.0001681391
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153395116319221
+
+
+ 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
+
+ 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: -7.9997612610 0.0002387390
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001718247
+ Total charge density g-space grids: 0.0001718247
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02884314 -17.1532538373 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997680553 0.0002319447
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001650304
+ Total charge density g-space grids: 0.0001650304
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01569566 -17.1004101772 5.28E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997742517 0.0002257483
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001588339
+ Total charge density g-space grids: 0.0001588339
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00409618 -17.1668287576 -6.64E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738278 0.0002261722
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592579
+ Total charge density g-space grids: 0.0001592579
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00043511 -17.1524953932 1.43E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738596 0.0002261404
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592261
+ Total charge density g-space grids: 0.0001592261
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00008844 -17.1537891525 -1.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738506 0.0002261494
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592350
+ Total charge density g-space grids: 0.0001592350
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00005888 -17.1535294853 2.60E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738452 0.0002261548
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592404
+ Total charge density g-space grids: 0.0001592404
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00002079 -17.1534275387 1.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738436 0.0002261564
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592421
+ Total charge density g-space grids: 0.0001592421
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000657 -17.1534144190 1.31E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997738436 0.0002261564
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592421
+ Total charge density g-space grids: 0.0001592421
+
+ Overlap energy of the core charge distribution: 0.00000014201198
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90197755452690
+ Hartree energy: 17.92662097308316
+ Exchange-correlation energy: -4.14912254270133
+
+ Total energy: -17.15341441899412
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.651427 -0.651427
+ 2 H 2 0.677654 0.322346
+ 3 H 2 0.670919 0.329081
+ # 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 0.720 0.280
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738426 0.0002261574
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592431
+ Total charge density g-space grids: 0.0001592431
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153415924564712
+
+
+ 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
+
+ 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: -7.9997927121 0.0002072879
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001415325
+ Total charge density g-space grids: 0.0001415325
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.05709362 -17.1529422073 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997826030 0.0002173970
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001516417
+ Total charge density g-space grids: 0.0001516417
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01683075 -17.2113860845 -5.84E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997732954 0.0002267046
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001609493
+ Total charge density g-space grids: 0.0001609493
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00663270 -17.1421556213 6.92E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738108 0.0002261892
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001604339
+ Total charge density g-space grids: 0.0001604339
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00206932 -17.1585087190 -1.64E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997737544 0.0002262456
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001604903
+ Total charge density g-space grids: 0.0001604903
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00024235 -17.1526899457 5.82E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997737653 0.0002262347
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001604794
+ Total charge density g-space grids: 0.0001604794
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00008317 -17.1532400696 -5.50E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997737733 0.0002262267
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001604714
+ Total charge density g-space grids: 0.0001604714
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00002495 -17.1534009358 -1.61E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997737748 0.0002262252
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001604699
+ Total charge density g-space grids: 0.0001604699
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000914 -17.1534216971 -2.08E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997737748 0.0002262252
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001604699
+ Total charge density g-space grids: 0.0001604699
+
+ Overlap energy of the core charge distribution: 0.00000014117469
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90159002412039
+ Hartree energy: 17.92691026621192
+ Exchange-correlation energy: -4.14903158270559
+
+ Total energy: -17.15342169711342
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.651416 -0.651416
+ 2 H 2 0.677643 0.322357
+ 3 H 2 0.670941 0.329059
+ # 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 0.720 0.280
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997737766 0.0002262234
+ Core density on regular grids: 7.9999342447 -0.0000657553
+ Total charge density on r-space grids: 0.0001604681
+ Total charge density g-space grids: 0.0001604681
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153415536258890
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 1 ------------
+ Optimization Method = SD
+ Total Energy = -17.1534159246
+ Real energy change = -0.0045921610
+ Decrease in energy = YES
+ Used time = 13.405
+
+ Convergence check :
+ Max. step size = 0.0468031350
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0163064265
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.1647749228
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0574083375
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997671515 0.0002328485
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001659341
+ Total charge density g-space grids: 0.0001659341
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02114079 -17.1533529690 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997707220 0.0002292780
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001623637
+ Total charge density g-space grids: 0.0001623637
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00589732 -17.1330215310 2.03E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997740082 0.0002259918
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001590775
+ Total charge density g-space grids: 0.0001590775
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00246379 -17.1571649113 -2.41E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738294 0.0002261706
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592562
+ Total charge density g-space grids: 0.0001592562
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00079112 -17.1514286332 5.74E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738501 0.0002261499
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592356
+ Total charge density g-space grids: 0.0001592356
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00009100 -17.1536975956 -2.27E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738459 0.0002261541
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592398
+ Total charge density g-space grids: 0.0001592398
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00003139 -17.1534869518 2.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738430 0.0002261570
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592427
+ Total charge density g-space grids: 0.0001592427
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001042 -17.1534238411 6.31E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738424 0.0002261576
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592433
+ Total charge density g-space grids: 0.0001592433
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000416 -17.1534153406 8.50E-06
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997738424 0.0002261576
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592433
+ Total charge density g-space grids: 0.0001592433
+
+ Overlap energy of the core charge distribution: 0.00000014201198
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90197148560347
+ Hartree energy: 17.92662620697897
+ Exchange-correlation energy: -4.14912262930901
+
+ Total energy: -17.15341534062942
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.651424 -0.651424
+ 2 H 2 0.677654 0.322346
+ 3 H 2 0.670921 0.329079
+ # 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 0.720 0.280
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738417 0.0002261583
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592440
+ Total charge density g-space grids: 0.0001592440
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153415924579789
+
+
+ --------------------------
+ OPTIMIZATION STEP: 2
+ --------------------------
+
+ 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
+
+ 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: -7.9997751866 0.0002248134
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001578991
+ Total charge density g-space grids: 0.0001578991
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00421872 -17.1534134403 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997744667 0.0002255333
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001586190
+ Total charge density g-space grids: 0.0001586190
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00116278 -17.1574369728 -4.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738044 0.0002261956
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592812
+ Total charge density g-space grids: 0.0001592812
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00046452 -17.1526660402 4.77E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738422 0.0002261578
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592435
+ Total charge density g-space grids: 0.0001592435
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00015104 -17.1538026994 -1.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738383 0.0002261617
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592473
+ Total charge density g-space grids: 0.0001592473
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00001742 -17.1533614520 4.41E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997738393 0.0002261607
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592464
+ Total charge density g-space grids: 0.0001592464
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000640 -17.1534022348 -4.08E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997738393 0.0002261607
+ Core density on regular grids: 7.9999330857 -0.0000669143
+ Total charge density on r-space grids: 0.0001592464
+ Total charge density g-space grids: 0.0001592464
+
+ Overlap energy of the core charge distribution: 0.00000014201198
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90197779324447
+ Hartree energy: 17.92663482175705
+ Exchange-correlation energy: -4.14912444587877
+
+ Total energy: -17.15340223478010
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.651419 -0.651419
+ 2 H 2 0.677656 0.322344
+ 3 H 2 0.670925 0.329075
+ # 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 0.720 0.280
+ 3 H 2 1.000 0.726 0.274
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.153402234780099
+
+
+ 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
+
+ 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: -7.9997683570 0.0002316430
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002134553
+ Total charge density g-space grids: -0.0002134553
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01543906 -17.1588274969 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997702857 0.0002297143
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002153840
+ Total charge density g-space grids: -0.0002153840
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00245302 -17.1535042217 5.32E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997719218 0.0002280782
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002170201
+ Total charge density g-space grids: -0.0002170201
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00109277 -17.1585816513 -5.08E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997717864 0.0002282136
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002168847
+ Total charge density g-space grids: -0.0002168847
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00079796 -17.1556296880 2.95E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997717903 0.0002282097
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002168886
+ Total charge density g-space grids: -0.0002168886
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00006939 -17.1591163769 -3.49E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997717880 0.0002282120
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002168863
+ Total charge density g-space grids: -0.0002168863
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00001487 -17.1589199508 1.96E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997717848 0.0002282152
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002168830
+ Total charge density g-space grids: -0.0002168830
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000461 -17.1589001511 1.98E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997717848 0.0002282152
+ Core density on regular grids: 7.9995549017 -0.0004450983
+ Total charge density on r-space grids: -0.0002168830
+ Total charge density g-space grids: -0.0002168830
+
+ Overlap energy of the core charge distribution: 0.00000017080616
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.90727836655473
+ Hartree energy: 17.91709613493798
+ Exchange-correlation energy: -4.15038427752439
+
+ Total energy: -17.15890015114035
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.653631 -0.653631
+ 2 H 2 0.677235 0.322765
+ 3 H 2 0.669134 0.330866
+ # 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 0.718 0.282
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.158900151140354
+
+
+ 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
+
+ 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: -7.9997669827 0.0002330173
+ Core density on regular grids: 7.9985006655 -0.0014993345
+ Total charge density on r-space grids: -0.0012663172
+ Total charge density g-space grids: -0.0012663172
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00629461 -17.1743997178 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997664154 0.0002335846
+ Core density on regular grids: 7.9985006655 -0.0014993345
+ Total charge density on r-space grids: -0.0012657499
+ Total charge density g-space grids: -0.0012657499
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00022261 -17.1754156547 -1.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997659270 0.0002340730
+ Core density on regular grids: 7.9985006655 -0.0014993345
+ Total charge density on r-space grids: -0.0012652615
+ Total charge density g-space grids: -0.0012652615
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00035701 -17.1748272566 5.88E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997659177 0.0002340823
+ Core density on regular grids: 7.9985006655 -0.0014993345
+ Total charge density on r-space grids: -0.0012652523
+ Total charge density g-space grids: -0.0012652523
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00021617 -17.1750450354 -2.18E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997659116 0.0002340884
+ Core density on regular grids: 7.9985006655 -0.0014993345
+ Total charge density on r-space grids: -0.0012652461
+ Total charge density g-space grids: -0.0012652461
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00004316 -17.1742043011 8.41E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997659121 0.0002340879
+ Core density on regular grids: 7.9985006655 -0.0014993345
+ Total charge density on r-space grids: -0.0012652466
+ Total charge density g-space grids: -0.0012652466
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000742 -17.1744022224 -1.98E-04
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997659121 0.0002340879
+ Core density on regular grids: 7.9985006655 -0.0014993345
+ Total charge density on r-space grids: -0.0012652466
+ Total charge density g-space grids: -0.0012652466
+
+ Overlap energy of the core charge distribution: 0.00000024473332
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.91540590281862
+ Hartree energy: 17.89524522828890
+ Exchange-correlation energy: -4.15216305230524
+
+ Total energy: -17.17440222237924
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.657940 -0.657940
+ 2 H 2 0.675837 0.324163
+ 3 H 2 0.666223 0.333777
+ # 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 0.714 0.286
+ 3 H 2 1.000 0.731 0.269
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.174402222379239
+
+
+ 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
+
+ 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: -7.9997568773 0.0002431227
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027046575
+ Total charge density g-space grids: -0.0027046575
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01446792 -17.1937205084 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997583904 0.0002416096
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027061705
+ Total charge density g-space grids: -0.0027061705
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00173309 -17.1904084957 3.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596548 0.0002403452
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027074349
+ Total charge density g-space grids: -0.0027074349
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00097126 -17.1929706611 -2.56E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595880 0.0002404120
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073681
+ Total charge density g-space grids: -0.0027073681
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00069590 -17.1908171255 2.15E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595915 0.0002404085
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073717
+ Total charge density g-space grids: -0.0027073717
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00006068 -17.1939603483 -3.14E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595899 0.0002404101
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073701
+ Total charge density g-space grids: -0.0027073701
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00001107 -17.1937716589 1.89E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595883 0.0002404117
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073685
+ Total charge density g-space grids: -0.0027073685
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000375 -17.1937672284 4.43E-06
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997595883 0.0002404117
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073685
+ Total charge density g-space grids: -0.0027073685
+
+ Overlap energy of the core charge distribution: 0.00000046729756
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.92848937497255
+ Hartree energy: 17.86536347684840
+ Exchange-correlation energy: -4.15473000162833
+
+ Total energy: -17.19376722842465
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663408 -0.663408
+ 2 H 2 0.673493 0.326507
+ 3 H 2 0.663099 0.336901
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.736 0.264
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.193767228424655
+
+
+ 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
+
+ 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: -7.9997827913 0.0002172087
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001928695
+ Total charge density g-space grids: -0.0001928695
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.05517659 -17.1365091706 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997864816 0.0002135184
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001965599
+ Total charge density g-space grids: -0.0001965599
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00217936 -17.1292548413 7.25E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997897726 0.0002102274
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001998509
+ Total charge density g-space grids: -0.0001998509
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00265636 -17.1339472613 -4.69E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997898159 0.0002101841
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001998942
+ Total charge density g-space grids: -0.0001998942
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00169237 -17.1312993845 2.65E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997898702 0.0002101298
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001999485
+ Total charge density g-space grids: -0.0001999485
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00023947 -17.1379164521 -6.62E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997898711 0.0002101289
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001999494
+ Total charge density g-space grids: -0.0001999494
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00004496 -17.1368944159 1.02E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997898741 0.0002101259
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001999524
+ Total charge density g-space grids: -0.0001999524
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001761 -17.1369093899 -1.50E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997898756 0.0002101244
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001999539
+ Total charge density g-space grids: -0.0001999539
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000790 -17.1369143149 -4.93E-06
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997898756 0.0002101244
+ Core density on regular grids: 7.9995899217 -0.0004100783
+ Total charge density on r-space grids: -0.0001999539
+ Total charge density g-space grids: -0.0001999539
+
+ Overlap energy of the core charge distribution: 0.00000188501323
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.96159977379111
+ Hartree energy: 17.89477505562181
+ Exchange-correlation energy: -4.16040048346014
+
+ Total energy: -17.13691431494882
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.657457 -0.657457
+ 2 H 2 0.674955 0.325045
+ 3 H 2 0.667588 0.332412
+ # 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 0.698 0.302
+ 3 H 2 1.000 0.748 0.252
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.136914314948818
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9998077335 0.0001922665
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027555137
+ Total charge density g-space grids: -0.0027555137
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.28359412 -17.1795041010 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997815147 0.0002184853
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027292949
+ Total charge density g-space grids: -0.0027292949
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02329721 -17.2470072007 -6.75E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997591614 0.0002408386
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027069415
+ Total charge density g-space grids: -0.0027069415
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01603435 -17.2105000069 3.65E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597305 0.0002402695
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027075107
+ Total charge density g-space grids: -0.0027075107
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01182975 -17.2423049915 -3.18E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595645 0.0002404355
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073447
+ Total charge density g-space grids: -0.0027073447
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00113040 -17.1901248682 5.22E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595674 0.0002404326
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073475
+ Total charge density g-space grids: -0.0027073475
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00018845 -17.1938456583 -3.72E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595803 0.0002404197
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073605
+ Total charge density g-space grids: -0.0027073605
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00006865 -17.1937889714 5.67E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595811 0.0002404189
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073612
+ Total charge density g-space grids: -0.0027073612
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002942 -17.1937728139 1.62E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595861 0.0002404139
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073662
+ Total charge density g-space grids: -0.0027073662
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001373 -17.1937671459 5.67E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595867 0.0002404133
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073668
+ Total charge density g-space grids: -0.0027073668
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000923 -17.1937689050 -1.76E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997595867 0.0002404133
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073668
+ Total charge density g-space grids: -0.0027073668
+
+ Overlap energy of the core charge distribution: 0.00000046729756
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.92849316748188
+ Hartree energy: 17.86536005227664
+ Exchange-correlation energy: -4.15473204610750
+
+ Total energy: -17.19376890496627
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663406 -0.663406
+ 2 H 2 0.673491 0.326509
+ 3 H 2 0.663103 0.336897
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.736 0.264
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997595868 0.0002404132
+ Core density on regular grids: 7.9970522198 -0.0029477802
+ Total charge density on r-space grids: -0.0027073669
+ Total charge density g-space grids: -0.0027073669
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.193765471078375
+
+
+ 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
+
+ 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: -7.9997072546 0.0002927454
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0019961784
+ Total charge density g-space grids: -0.0019961784
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.39582759 -17.1448663136 -1.71E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997418142 0.0002581858
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020307380
+ Total charge density g-space grids: -0.0020307380
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.04483999 -17.0751385815 6.97E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997711388 0.0002288612
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020600626
+ Total charge density g-space grids: -0.0020600626
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02874552 -17.1578840035 -8.27E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997695683 0.0002304317
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020584921
+ Total charge density g-space grids: -0.0020584921
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01799432 -17.1009969179 5.69E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697917 0.0002302083
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020587155
+ Total charge density g-space grids: -0.0020587155
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00152549 -17.1813275956 -8.03E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697640 0.0002302360
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586878
+ Total charge density g-space grids: -0.0020586878
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00029560 -17.1766035731 4.72E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697458 0.0002302542
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586696
+ Total charge density g-space grids: -0.0020586696
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00010791 -17.1763635555 2.40E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697388 0.0002302612
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586626
+ Total charge density g-space grids: -0.0020586626
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00005057 -17.1763279648 3.56E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697283 0.0002302717
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586521
+ Total charge density g-space grids: -0.0020586521
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002376 -17.1763213783 6.59E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697274 0.0002302726
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586512
+ Total charge density g-space grids: -0.0020586512
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001103 -17.1763261039 -4.73E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697265 0.0002302735
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586503
+ Total charge density g-space grids: -0.0020586503
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000909 -17.1763303780 -4.27E-06
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997697265 0.0002302735
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586503
+ Total charge density g-space grids: -0.0020586503
+
+ Overlap energy of the core charge distribution: 0.00000096074449
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.94470911980034
+ Hartree energy: 17.86952477699860
+ Exchange-correlation energy: -4.15767468959591
+
+ Total energy: -17.17633037796731
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.662654 -0.662654
+ 2 H 2 0.673286 0.326714
+ 3 H 2 0.664060 0.335940
+ # 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 0.704 0.296
+ 3 H 2 1.000 0.742 0.258
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997697263 0.0002302737
+ Core density on regular grids: 7.9977110762 -0.0022889238
+ Total charge density on r-space grids: -0.0020586501
+ Total charge density g-space grids: -0.0020586501
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.176324819561849
+
+
+ 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
+
+ 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: -7.9998325050 0.0001674950
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0028489437
+ Total charge density g-space grids: -0.0028489437
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.37249395 -17.1686839978 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997926813 0.0002073187
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0028091201
+ Total charge density g-space grids: -0.0028091201
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02961221 -17.2476656312 -7.90E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997592798 0.0002407202
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027757185
+ Total charge density g-space grids: -0.0027757185
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01869830 -17.2164820084 3.12E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997599139 0.0002400861
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027763527
+ Total charge density g-space grids: -0.0027763527
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01508838 -17.2523290029 -3.58E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597514 0.0002402486
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027761901
+ Total charge density g-space grids: -0.0027761901
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00171599 -17.1878366716 6.45E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597507 0.0002402493
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027761894
+ Total charge density g-space grids: -0.0027761894
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00026539 -17.1942694171 -6.43E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597736 0.0002402264
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027762123
+ Total charge density g-space grids: -0.0027762123
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00009767 -17.1941273796 1.42E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597746 0.0002402254
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027762133
+ Total charge density g-space grids: -0.0027762133
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003574 -17.1941023196 2.51E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597815 0.0002402185
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027762202
+ Total charge density g-space grids: -0.0027762202
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001799 -17.1940959440 6.38E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597827 0.0002402173
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027762215
+ Total charge density g-space grids: -0.0027762215
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001175 -17.1941001017 -4.16E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597827 0.0002402173
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027762215
+ Total charge density g-space grids: -0.0027762215
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000569 -17.1941028063 -2.70E-06
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997597827 0.0002402173
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027762215
+ Total charge density g-space grids: -0.0027762215
+
+ Overlap energy of the core charge distribution: 0.00000051542522
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93053399686407
+ Hartree energy: 17.86336734813656
+ Exchange-correlation energy: -4.15511412077674
+
+ Total energy: -17.19410280626571
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663774 -0.663774
+ 2 H 2 0.673283 0.326717
+ 3 H 2 0.662943 0.337057
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597831 0.0002402169
+ Core density on regular grids: 7.9969835612 -0.0030164388
+ Total charge density on r-space grids: -0.0027762219
+ Total charge density g-space grids: -0.0027762219
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194095976360430
+
+
+ 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
+
+ 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: -7.9997235118 0.0002764882
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027332113
+ Total charge density g-space grids: -0.0027332113
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.22328281 -17.1835566777 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997437354 0.0002562646
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027534349
+ Total charge density g-space grids: -0.0027534349
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02847490 -17.1316239811 5.19E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997607498 0.0002392502
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027704493
+ Total charge density g-space grids: -0.0027704493
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01594947 -17.1858835564 -5.43E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596972 0.0002403028
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027693967
+ Total charge density g-space grids: -0.0027693967
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00992704 -17.1512904156 3.46E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597888 0.0002402112
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694883
+ Total charge density g-space grids: -0.0027694883
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00086086 -17.1968112865 -4.55E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597676 0.0002402324
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694671
+ Total charge density g-space grids: -0.0027694671
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00016117 -17.1942817701 2.53E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597483 0.0002402517
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694478
+ Total charge density g-space grids: -0.0027694478
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00005931 -17.1941356982 1.46E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597416 0.0002402584
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694411
+ Total charge density g-space grids: -0.0027694411
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00002679 -17.1941092560 2.64E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597348 0.0002402652
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694343
+ Total charge density g-space grids: -0.0027694343
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001116 -17.1941023463 6.91E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597335 0.0002402665
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694330
+ Total charge density g-space grids: -0.0027694330
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000701 -17.1941036090 -1.26E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997597335 0.0002402665
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694330
+ Total charge density g-space grids: -0.0027694330
+
+ Overlap energy of the core charge distribution: 0.00000050822789
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93025424217242
+ Hartree energy: 17.86359233789203
+ Exchange-correlation energy: -4.15506015140594
+
+ Total energy: -17.19410360902843
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663728 -0.663728
+ 2 H 2 0.673315 0.326685
+ 3 H 2 0.662957 0.337043
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597330 0.0002402670
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694325
+ Total charge density g-space grids: -0.0027694325
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194101529018724
+
+
+ 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
+
+ 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: -7.9997784047 0.0002215953
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027803895
+ Total charge density g-space grids: -0.0027803895
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.10013803 -17.1920866850 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997680630 0.0002319370
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027700479
+ Total charge density g-space grids: -0.0027700479
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01020240 -17.2140358553 -2.19E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997593786 0.0002406214
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027613635
+ Total charge density g-space grids: -0.0027613635
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00624550 -17.2000801383 1.40E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597119 0.0002402881
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616968
+ Total charge density g-space grids: -0.0027616968
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00457525 -17.2130158797 -1.29E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596717 0.0002403283
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616566
+ Total charge density g-space grids: -0.0027616566
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00042484 -17.1926924429 2.03E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596760 0.0002403240
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616609
+ Total charge density g-space grids: -0.0027616609
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00007951 -17.1940880915 -1.40E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596840 0.0002403160
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616689
+ Total charge density g-space grids: -0.0027616689
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00002749 -17.1940893017 -1.21E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596856 0.0002403144
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616705
+ Total charge density g-space grids: -0.0027616705
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001039 -17.1940894515 -1.50E-07
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596882 0.0002403118
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616731
+ Total charge density g-space grids: -0.0027616731
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00000514 -17.1940892098 2.42E-07
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -7.9997596882 0.0002403118
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616731
+ Total charge density g-space grids: -0.0027616731
+
+ Overlap energy of the core charge distribution: 0.00000050119851
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.92995556157286
+ Hartree energy: 17.86385027114802
+ Exchange-correlation energy: -4.15500499785159
+
+ Total energy: -17.19408920984703
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663682 -0.663682
+ 2 H 2 0.673338 0.326662
+ 3 H 2 0.662980 0.337020
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997596882 0.0002403118
+ Core density on regular grids: 7.9969980151 -0.0030019849
+ Total charge density on r-space grids: -0.0027616731
+ Total charge density g-space grids: -0.0027616731
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194089368316956
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 2 ------------
+ Optimization Method = CG
+ Total Energy = -17.1941015290
+ Real energy change = -0.0406856045
+ Decrease in energy = YES
+ Used time = 16.949
+
+ Convergence check :
+ Max. step size = 0.1372409652
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0726830863
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0644073456
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0341102575
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997546130 0.0002453870
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027643125
+ Total charge density g-space grids: -0.0027643125
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02827852 -17.1939365119 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997574551 0.0002425449
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027671546
+ Total charge density g-space grids: -0.0027671546
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00315680 -17.1877401777 6.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997598411 0.0002401589
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027695406
+ Total charge density g-space grids: -0.0027695406
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00186885 -17.1925573236 -4.82E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597277 0.0002402723
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694272
+ Total charge density g-space grids: -0.0027694272
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00131213 -17.1885842606 3.97E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597384 0.0002402616
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694379
+ Total charge density g-space grids: -0.0027694379
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00011623 -17.1944792968 -5.90E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597364 0.0002402636
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694359
+ Total charge density g-space grids: -0.0027694359
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00001881 -17.1941124829 3.67E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597339 0.0002402661
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694334
+ Total charge density g-space grids: -0.0027694334
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000693 -17.1941041933 8.29E-06
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997597339 0.0002402661
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694334
+ Total charge density g-space grids: -0.0027694334
+
+ Overlap energy of the core charge distribution: 0.00000050822789
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93024918307904
+ Hartree energy: 17.86359553556598
+ Exchange-correlation energy: -4.15505887426868
+
+ Total energy: -17.19410419331060
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663730 -0.663730
+ 2 H 2 0.673314 0.326686
+ 3 H 2 0.662957 0.337043
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597337 0.0002402663
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694332
+ Total charge density g-space grids: -0.0027694332
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194101529011327
+
+
+ --------------------------
+ OPTIMIZATION STEP: 3
+ --------------------------
+
+ 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
+
+ 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: -7.9997609335 0.0002390665
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027706330
+ Total charge density g-space grids: -0.0027706330
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00619674 -17.1940935486 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997602640 0.0002397360
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027699635
+ Total charge density g-space grids: -0.0027699635
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00068193 -17.1953821054 -1.29E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597051 0.0002402949
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694046
+ Total charge density g-space grids: -0.0027694046
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00038017 -17.1944561314 9.26E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597325 0.0002402675
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694320
+ Total charge density g-space grids: -0.0027694320
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00029036 -17.1953173025 -8.61E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597307 0.0002402693
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694302
+ Total charge density g-space grids: -0.0027694302
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00002589 -17.1940179809 1.30E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997597311 0.0002402689
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694306
+ Total charge density g-space grids: -0.0027694306
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000545 -17.1941002532 -8.23E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997597311 0.0002402689
+ Core density on regular grids: 7.9969903005 -0.0030096995
+ Total charge density on r-space grids: -0.0027694306
+ Total charge density g-space grids: -0.0027694306
+
+ Overlap energy of the core charge distribution: 0.00000050822789
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.93025065511839
+ Hartree energy: 17.86359830925305
+ Exchange-correlation energy: -4.15505917989882
+
+ Total energy: -17.19410025321433
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.663728 -0.663728
+ 2 H 2 0.673313 0.326687
+ 3 H 2 0.662959 0.337041
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.737 0.263
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.194100253214327
+
+
+ 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
+
+ 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: -7.9997846012 0.0002153988
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0025157222
+ Total charge density g-space grids: -0.0025157222
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.09700620 -17.1945696149 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997657797 0.0002342203
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024969006
+ Total charge density g-space grids: -0.0024969006
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.04597992 -17.3481673737 -1.54E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997494461 0.0002505539
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024805671
+ Total charge density g-space grids: -0.0024805671
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01397579 -17.1550176035 1.93E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997498334 0.0002501666
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809543
+ Total charge density g-space grids: -0.0024809543
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00242556 -17.2007082916 -4.57E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497155 0.0002502845
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808364
+ Total charge density g-space grids: -0.0024808364
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00042008 -17.1947502116 5.96E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497477 0.0002502523
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808687
+ Total charge density g-space grids: -0.0024808687
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00018545 -17.1959551044 -1.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497633 0.0002502367
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808842
+ Total charge density g-space grids: -0.0024808842
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00005406 -17.1963528954 -3.98E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497663 0.0002502337
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808872
+ Total charge density g-space grids: -0.0024808872
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001744 -17.1964232427 -7.03E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497756 0.0002502244
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808965
+ Total charge density g-space grids: -0.0024808965
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002357 -17.1964062830 1.70E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497771 0.0002502229
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808981
+ Total charge density g-space grids: -0.0024808981
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000729 -17.1964253571 -1.91E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997497771 0.0002502229
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808981
+ Total charge density g-space grids: -0.0024808981
+
+ Overlap energy of the core charge distribution: 0.00000004762985
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.77744571546447
+ Hartree energy: 17.97287129298203
+ Exchange-correlation energy: -4.11385186729358
+
+ Total energy: -17.19642535713207
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669154 -0.669154
+ 2 H 2 0.668797 0.331203
+ 3 H 2 0.662050 0.337950
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 H 2 1.000 0.709 0.291
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.196425357132075
+
+
+ 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
+
+ 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: -7.9997268107 0.0002731893
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022053068
+ Total charge density g-space grids: -0.0022053068
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.06527051 -17.1806865592 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997394157 0.0002605843
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022179118
+ Total charge density g-space grids: -0.0022179118
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.04587358 -17.0462653280 1.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997472847 0.0002527153
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022257808
+ Total charge density g-space grids: -0.0022257808
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01423058 -17.2362375925 -1.90E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997465849 0.0002534151
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022250810
+ Total charge density g-space grids: -0.0022250810
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00081907 -17.1812768305 5.50E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997466851 0.0002533149
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022251812
+ Total charge density g-space grids: -0.0022251812
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00022255 -17.1823931382 -1.12E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997466416 0.0002533584
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022251377
+ Total charge density g-space grids: -0.0022251377
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00012519 -17.1816787401 7.14E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997466239 0.0002533761
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022251200
+ Total charge density g-space grids: -0.0022251200
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00004571 -17.1814522244 2.27E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997466201 0.0002533799
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022251162
+ Total charge density g-space grids: -0.0022251162
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001831 -17.1813911447 6.11E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997466131 0.0002533869
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022251092
+ Total charge density g-space grids: -0.0022251092
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001083 -17.1814019203 -1.08E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997466126 0.0002533874
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022251087
+ Total charge density g-space grids: -0.0022251087
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000388 -17.1813943138 7.61E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997466126 0.0002533874
+ Core density on regular grids: 7.9975215039 -0.0024784961
+ Total charge density on r-space grids: -0.0022251087
+ Total charge density g-space grids: -0.0022251087
+
+ Overlap energy of the core charge distribution: 0.00000000224574
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.57588137691367
+ Hartree energy: 18.13010304066450
+ Exchange-correlation energy: -4.05448818772823
+
+ Total energy: -17.18139431381915
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.665498 -0.665498
+ 2 H 2 0.667960 0.332040
+ 3 H 2 0.666542 0.333458
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.588 -0.588
+ 2 H 2 1.000 0.710 0.290
+ 3 H 2 1.000 0.701 0.299
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.181394313819155
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9996596491 0.0003403509
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0023907700
+ Total charge density g-space grids: -0.0023907700
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.33385841 -17.1792249548 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997078544 0.0002921456
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024389754
+ Total charge density g-space grids: -0.0024389754
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.11395955 -16.8154118758 3.64E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997499967 0.0002500033
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024811176
+ Total charge density g-space grids: -0.0024811176
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.04923256 -17.2825854229 -4.67E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497350 0.0002502650
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024808559
+ Total charge density g-space grids: -0.0024808559
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01165096 -17.1726593109 1.10E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997500039 0.0002499961
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024811248
+ Total charge density g-space grids: -0.0024811248
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00164018 -17.2030539560 -3.04E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997498824 0.0002501176
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024810033
+ Total charge density g-space grids: -0.0024810033
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00056013 -17.1982725595 4.78E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997498381 0.0002501619
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809590
+ Total charge density g-space grids: -0.0024809590
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00015771 -17.1967049570 1.57E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997498237 0.0002501763
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809447
+ Total charge density g-space grids: -0.0024809447
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00006338 -17.1964467144 2.58E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497911 0.0002502089
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809121
+ Total charge density g-space grids: -0.0024809121
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00007956 -17.1964388774 7.84E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497856 0.0002502144
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809065
+ Total charge density g-space grids: -0.0024809065
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00002378 -17.1963674502 7.14E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497819 0.0002502181
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809029
+ Total charge density g-space grids: -0.0024809029
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000971 -17.1964232242 -5.58E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997497819 0.0002502181
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809029
+ Total charge density g-space grids: -0.0024809029
+
+ Overlap energy of the core charge distribution: 0.00000004762985
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.77745644290965
+ Hartree energy: 17.97286074122230
+ Exchange-correlation energy: -4.11384990999867
+
+ Total energy: -17.19642322415170
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669165 -0.669165
+ 2 H 2 0.668793 0.331207
+ 3 H 2 0.662042 0.337958
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.570 -0.570
+ 2 H 2 1.000 0.709 0.291
+ 3 H 2 1.000 0.721 0.279
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997497811 0.0002502189
+ Core density on regular grids: 7.9972688791 -0.0027311209
+ Total charge density on r-space grids: -0.0024809020
+ Total charge density g-space grids: -0.0024809020
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.196410491875106
+
+
+ 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
+
+ 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: -7.9998851073 0.0001148927
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0035234370
+ Total charge density g-space grids: -0.0035234370
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.54232971 -17.1802800644 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9998147004 0.0001852996
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0034530302
+ Total charge density g-space grids: -0.0034530302
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.11255649 -17.6143759909 -4.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997491399 0.0002508601
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874696
+ Total charge density g-space grids: -0.0033874696
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.05795223 -17.1414655090 4.73E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997494226 0.0002505774
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033877523
+ Total charge density g-space grids: -0.0033877523
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.01717681 -17.2602587143 -1.19E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997489691 0.0002510309
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033872988
+ Total charge density g-space grids: -0.0033872988
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00178949 -17.2026539013 5.76E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997490648 0.0002509352
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033873946
+ Total charge density g-space grids: -0.0033873946
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00052729 -17.2077210443 -5.07E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997490906 0.0002509094
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874204
+ Total charge density g-space grids: -0.0033874204
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00016112 -17.2089829199 -1.26E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997490972 0.0002509028
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874269
+ Total charge density g-space grids: -0.0033874269
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00005857 -17.2092850367 -3.02E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997491202 0.0002508798
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874499
+ Total charge density g-space grids: -0.0033874499
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00007484 -17.2092540909 3.09E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997491262 0.0002508738
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874559
+ Total charge density g-space grids: -0.0033874559
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00002454 -17.2092822261 -2.81E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997491286 0.0002508714
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874583
+ Total charge density g-space grids: -0.0033874583
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000885 -17.2092310643 5.12E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997491286 0.0002508714
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874583
+ Total charge density g-space grids: -0.0033874583
+
+ Overlap energy of the core charge distribution: 0.00000015581117
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85054156175999
+ Hartree energy: 17.90695781086149
+ Exchange-correlation energy: -4.13384004680239
+
+ Total energy: -17.20923106428458
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669305 -0.669305
+ 2 H 2 0.670383 0.329617
+ 3 H 2 0.660312 0.339688
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997491291 0.0002508709
+ Core density on regular grids: 7.9963616703 -0.0036383297
+ Total charge density on r-space grids: -0.0033874588
+ Total charge density g-space grids: -0.0033874588
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209230480854647
+
+
+ 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
+
+ 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: -7.9996946988 0.0003053012
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033371647
+ Total charge density g-space grids: -0.0033371647
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.22211825 -17.2030290666 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997231149 0.0002768851
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033655808
+ Total charge density g-space grids: -0.0033655808
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.05898231 -17.0033468193 2.00E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997490673 0.0002509327
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033915332
+ Total charge density g-space grids: -0.0033915332
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02951217 -17.2453789293 -2.42E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997490836 0.0002509164
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033915495
+ Total charge density g-space grids: -0.0033915495
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00785880 -17.1890459072 5.63E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997493159 0.0002506841
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917818
+ Total charge density g-space grids: -0.0033917818
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00092272 -17.2129621459 -2.39E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492604 0.0002507396
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917263
+ Total charge density g-space grids: -0.0033917263
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00030178 -17.2101987950 2.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492458 0.0002507542
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917117
+ Total charge density g-space grids: -0.0033917117
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00008999 -17.2093899845 8.09E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492399 0.0002507601
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917058
+ Total charge density g-space grids: -0.0033917058
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003585 -17.2092419078 1.48E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492250 0.0002507750
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916909
+ Total charge density g-space grids: -0.0033916909
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00004441 -17.2092351648 6.74E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492220 0.0002507780
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916879
+ Total charge density g-space grids: -0.0033916879
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001308 -17.2092082402 2.69E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492204 0.0002507796
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916863
+ Total charge density g-space grids: -0.0033916863
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000550 -17.2092361775 -2.79E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997492204 0.0002507796
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916863
+ Total charge density g-space grids: -0.0033916863
+
+ Overlap energy of the core charge distribution: 0.00000015948588
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85203834535367
+ Hartree energy: 17.90585612023095
+ Exchange-correlation energy: -4.13424025666034
+
+ Total energy: -17.20923617750467
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669270 -0.669270
+ 2 H 2 0.670424 0.329576
+ 3 H 2 0.660306 0.339694
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492200 0.0002507800
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916859
+ Total charge density g-space grids: -0.0033916859
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196499052
+
+
+ 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
+
+ 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: -7.9997521079 0.0002478921
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033963903
+ Total charge density g-space grids: -0.0033963903
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.04366808 -17.2091551331 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997508674 0.0002491326
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033951499
+ Total charge density g-space grids: -0.0033951499
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00378256 -17.2129125777 -3.76E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997493408 0.0002506592
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033936233
+ Total charge density g-space grids: -0.0033936233
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00234528 -17.2097158398 3.20E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492643 0.0002507357
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033935468
+ Total charge density g-space grids: -0.0033935468
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00019752 -17.2091196046 5.96E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492616 0.0002507384
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033935441
+ Total charge density g-space grids: -0.0033935441
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00013189 -17.2096253721 -5.06E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492657 0.0002507343
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033935482
+ Total charge density g-space grids: -0.0033935482
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00002622 -17.2090982990 5.27E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492650 0.0002507350
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033935474
+ Total charge density g-space grids: -0.0033935474
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000733 -17.2092108601 -1.13E-04
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997492650 0.0002507350
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033935474
+ Total charge density g-space grids: -0.0033935474
+
+ Overlap energy of the core charge distribution: 0.00000016135745
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85280291028104
+ Hartree energy: 17.90532345502841
+ Exchange-correlation energy: -4.13444684083375
+
+ Total energy: -17.20921086008169
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669234 -0.669234
+ 2 H 2 0.670453 0.329547
+ 3 H 2 0.660312 0.339688
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492650 0.0002507350
+ Core density on regular grids: 7.9963557176 -0.0036442824
+ Total charge density on r-space grids: -0.0033935475
+ Total charge density g-space grids: -0.0033935475
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209228492354200
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 3 ------------
+ Optimization Method = SD
+ Total Energy = -17.2092321965
+ Real energy change = -0.0151306675
+ Decrease in energy = YES
+ Used time = 13.158
+
+ Convergence check :
+ Max. step size = 0.0687620785
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0285037522
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.2630616568
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.1090462134
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997546613 0.0002453387
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033971272
+ Total charge density g-space grids: -0.0033971272
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01237987 -17.2091958557 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517152 0.0002482848
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033941811
+ Total charge density g-space grids: -0.0033941811
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00669835 -17.2314764179 -2.23E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997491104 0.0002508896
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033915763
+ Total charge density g-space grids: -0.0033915763
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00190078 -17.2035312765 2.79E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492272 0.0002507728
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916931
+ Total charge density g-space grids: -0.0033916931
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00025527 -17.2097529700 -6.22E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492106 0.0002507894
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916765
+ Total charge density g-space grids: -0.0033916765
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00004986 -17.2090242887 7.29E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492145 0.0002507855
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916804
+ Total charge density g-space grids: -0.0033916804
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00002635 -17.2091753568 -1.51E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492166 0.0002507834
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916825
+ Total charge density g-space grids: -0.0033916825
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000769 -17.2092259163 -5.06E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997492166 0.0002507834
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916825
+ Total charge density g-space grids: -0.0033916825
+
+ Overlap energy of the core charge distribution: 0.00000015948588
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85204555602664
+ Hartree energy: 17.90586250965169
+ Exchange-correlation energy: -4.13424359559237
+
+ Total energy: -17.20922591634299
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669259 -0.669259
+ 2 H 2 0.670428 0.329572
+ 3 H 2 0.660313 0.339687
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492171 0.0002507829
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916830
+ Total charge density g-space grids: -0.0033916830
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196489950
+
+
+ --------------------------
+ OPTIMIZATION STEP: 4
+ --------------------------
+
+ 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
+
+ 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: -7.9997475347 0.0002524653
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033900006
+ Total charge density g-space grids: -0.0033900006
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00426704 -17.2092282077 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997484358 0.0002515642
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033909017
+ Total charge density g-space grids: -0.0033909017
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00199927 -17.2024759920 6.75E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492409 0.0002507591
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917068
+ Total charge density g-space grids: -0.0033917068
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00059346 -17.2108459276 -8.37E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492159 0.0002507841
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916818
+ Total charge density g-space grids: -0.0033916818
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00011678 -17.2089849233 1.86E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492215 0.0002507785
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916874
+ Total charge density g-space grids: -0.0033916874
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00001893 -17.2093078049 -3.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492202 0.0002507798
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916861
+ Total charge density g-space grids: -0.0033916861
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000861 -17.2092528325 5.50E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997492202 0.0002507798
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916861
+ Total charge density g-space grids: -0.0033916861
+
+ Overlap energy of the core charge distribution: 0.00000015948588
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85202547970662
+ Hartree energy: 17.90585089504854
+ Exchange-correlation energy: -4.13423882077900
+
+ Total energy: -17.20925283245280
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669268 -0.669268
+ 2 H 2 0.670424 0.329576
+ 3 H 2 0.660307 0.339693
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209252832452798
+
+
+ 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
+
+ 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: -7.9997511410 0.0002488590
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032253914
+ Total charge density g-space grids: -0.0032253914
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.04532154 -17.2041096446 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997572354 0.0002427646
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032314859
+ Total charge density g-space grids: -0.0032314859
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00592531 -17.1851200758 1.90E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997626898 0.0002373102
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032369403
+ Total charge density g-space grids: -0.0032369403
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00254561 -17.2065587225 -2.14E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623325 0.0002376675
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032365829
+ Total charge density g-space grids: -0.0032365829
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00112338 -17.1998109192 6.75E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623573 0.0002376427
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032366078
+ Total charge density g-space grids: -0.0032366078
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00010063 -17.2046101015 -4.80E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623525 0.0002376475
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032366030
+ Total charge density g-space grids: -0.0032366030
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00003703 -17.2043647409 2.45E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623492 0.0002376508
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032365996
+ Total charge density g-space grids: -0.0032365996
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001093 -17.2043140750 5.07E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997623485 0.0002376515
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032365989
+ Total charge density g-space grids: -0.0032365989
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000538 -17.2043061546 7.92E-06
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997623485 0.0002376515
+ Core density on regular grids: 7.9965257495 -0.0034742505
+ Total charge density on r-space grids: -0.0032365989
+ Total charge density g-space grids: -0.0032365989
+
+ Overlap energy of the core charge distribution: 0.00000026855235
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.87499851995493
+ Hartree energy: 17.89354123024141
+ Exchange-correlation energy: -4.13995562745025
+
+ Total energy: -17.20430615461640
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.668489 -0.668489
+ 2 H 2 0.671937 0.328063
+ 3 H 2 0.659574 0.340426
+ # 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 0.707 0.293
+ 3 H 2 1.000 0.732 0.268
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.204306154616400
+
+
+ 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
+
+ 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: -7.9997913945 0.0002086055
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018735498
+ Total charge density g-space grids: -0.0018735498
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.20788973 -17.1820284781 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997642044 0.0002357956
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018463596
+ Total charge density g-space grids: -0.0018463596
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.03571909 -17.2967592540 -1.15E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997401799 0.0002598201
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018223352
+ Total charge density g-space grids: -0.0018223352
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01306262 -17.1630750592 1.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997419363 0.0002580637
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240916
+ Total charge density g-space grids: -0.0018240916
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00500162 -17.2019724291 -3.89E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997418701 0.0002581299
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240254
+ Total charge density g-space grids: -0.0018240254
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00052176 -17.1847547344 1.72E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997419015 0.0002580985
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240568
+ Total charge density g-space grids: -0.0018240568
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00014659 -17.1859627412 -1.21E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997419257 0.0002580743
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240809
+ Total charge density g-space grids: -0.0018240809
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00003801 -17.1862360542 -2.73E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997419318 0.0002580682
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240871
+ Total charge density g-space grids: -0.0018240871
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001935 -17.1862787833 -4.27E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997419409 0.0002580591
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240962
+ Total charge density g-space grids: -0.0018240962
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001420 -17.1862883661 -9.58E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997419419 0.0002580581
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240972
+ Total charge density g-space grids: -0.0018240972
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000647 -17.1862942972 -5.93E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997419419 0.0002580581
+ Core density on regular grids: 7.9979178447 -0.0020821553
+ Total charge density on r-space grids: -0.0018240972
+ Total charge density g-space grids: -0.0018240972
+
+ Overlap energy of the core charge distribution: 0.00000007119376
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.81617777007765
+ Hartree energy: 17.95544303776094
+ Exchange-correlation energy: -4.12502463032352
+
+ Total energy: -17.18629429720600
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.665603 -0.665603
+ 2 H 2 0.671017 0.328983
+ 3 H 2 0.663381 0.336619
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.565 -0.565
+ 2 H 2 1.000 0.712 0.288
+ 3 H 2 1.000 0.723 0.277
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.186294297206000
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9996615111 0.0003384889
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033039770
+ Total charge density g-space grids: -0.0033039770
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.37354496 -17.1957094017 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997099983 0.0002900017
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033524642
+ Total charge density g-space grids: -0.0033524642
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.06463643 -17.0147602062 1.81E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526217 0.0002473783
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033950876
+ Total charge density g-space grids: -0.0033950876
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.02361038 -17.2476973501 -2.33E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492063 0.0002507937
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916721
+ Total charge density g-space grids: -0.0033916721
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00878746 -17.1816959403 6.60E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997493452 0.0002506548
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033918111
+ Total charge density g-space grids: -0.0033918111
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00095589 -17.2123120599 -3.06E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492974 0.0002507026
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917632
+ Total charge density g-space grids: -0.0033917632
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00026769 -17.2099800046 2.33E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492555 0.0002507445
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917214
+ Total charge density g-space grids: -0.0033917214
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00007601 -17.2093568343 6.23E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492428 0.0002507572
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033917087
+ Total charge density g-space grids: -0.0033917087
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00004134 -17.2092620897 9.47E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492252 0.0002507748
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916911
+ Total charge density g-space grids: -0.0033916911
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002963 -17.2092249653 3.71E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492234 0.0002507766
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916893
+ Total charge density g-space grids: -0.0033916893
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00001153 -17.2092149251 1.00E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492208 0.0002507792
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916867
+ Total charge density g-space grids: -0.0033916867
+
+ 11 Pulay/Diag. 0.50E+00 0.2 0.00000642 -17.2092423175 -2.74E-05
+
+ *** SCF run converged in 11 steps ***
+
+
+ Electronic density on regular grids: -7.9997492208 0.0002507792
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916867
+ Total charge density g-space grids: -0.0033916867
+
+ Overlap energy of the core charge distribution: 0.00000015948588
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85203104501863
+ Hartree energy: 17.90585771120605
+ Exchange-correlation energy: -4.13424068733386
+
+ Total energy: -17.20924231753813
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669270 -0.669270
+ 2 H 2 0.670425 0.329575
+ 3 H 2 0.660305 0.339695
+ # 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 0.709 0.291
+ 3 H 2 1.000 0.728 0.272
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997492204 0.0002507796
+ Core density on regular grids: 7.9963575341 -0.0036424659
+ Total charge density on r-space grids: -0.0033916863
+ Total charge density g-space grids: -0.0033916863
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209232196495172
+
+
+ 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
+
+ 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: -7.9998434255 0.0001565745
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0035399783
+ Total charge density g-space grids: -0.0035399783
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.30592639 -17.1996929831 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997951564 0.0002048436
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034917092
+ Total charge density g-space grids: -0.0034917092
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.03765238 -17.3308547108 -1.31E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997519691 0.0002480309
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034485219
+ Total charge density g-space grids: -0.0034485219
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.01634218 -17.1965359270 1.34E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997548440 0.0002451560
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034513967
+ Total charge density g-space grids: -0.0034513967
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00798305 -17.2423197391 -4.58E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997546868 0.0002453132
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034512396
+ Total charge density g-space grids: -0.0034512396
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00064882 -17.2072258702 3.51E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997547201 0.0002452799
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034512729
+ Total charge density g-space grids: -0.0034512729
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00021530 -17.2088090832 -1.58E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997547469 0.0002452531
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034512997
+ Total charge density g-space grids: -0.0034512997
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00004988 -17.2090520382 -2.43E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997547528 0.0002452472
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034513055
+ Total charge density g-space grids: -0.0034513055
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00003287 -17.2090918843 -3.98E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997547628 0.0002452372
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034513156
+ Total charge density g-space grids: -0.0034513156
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00002220 -17.2090996330 -7.75E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997547638 0.0002452362
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034513165
+ Total charge density g-space grids: -0.0034513165
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000966 -17.2091003711 -7.38E-07
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997547638 0.0002452362
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034513165
+ Total charge density g-space grids: -0.0034513165
+
+ Overlap energy of the core charge distribution: 0.00000020675766
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86337026771457
+ Hartree energy: 17.89750641259775
+ Exchange-correlation energy: -4.13708671223969
+
+ Total energy: -17.20910037108454
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669237 -0.669237
+ 2 H 2 0.670944 0.329056
+ 3 H 2 0.659820 0.340180
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997547645 0.0002452355
+ Core density on regular grids: 7.9963034473 -0.0036965527
+ Total charge density on r-space grids: -0.0034513172
+ Total charge density g-space grids: -0.0034513172
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209083132790983
+
+
+ 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
+
+ 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: -7.9997223322 0.0002776678
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034263169
+ Total charge density g-space grids: -0.0034263169
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.10944334 -17.2086180346 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997384265 0.0002615735
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034424112
+ Total charge density g-space grids: -0.0034424112
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01618188 -17.1613588771 4.73E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526852 0.0002473148
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034566700
+ Total charge density g-space grids: -0.0034566700
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00615817 -17.2180212694 -5.67E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515557 0.0002484443
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555404
+ Total charge density g-space grids: -0.0034555404
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00263208 -17.2003759737 1.76E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515948 0.0002484052
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555795
+ Total charge density g-space grids: -0.0034555795
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00025183 -17.2105646823 -1.02E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515820 0.0002484180
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555668
+ Total charge density g-space grids: -0.0034555668
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00006926 -17.2099391849 6.25E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515697 0.0002484303
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555544
+ Total charge density g-space grids: -0.0034555544
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001917 -17.2097974103 1.42E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515663 0.0002484337
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555511
+ Total charge density g-space grids: -0.0034555511
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001100 -17.2097735141 2.39E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515616 0.0002484384
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555463
+ Total charge density g-space grids: -0.0034555463
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00000782 -17.2097640007 9.51E-06
+
+ *** SCF run converged in 9 steps ***
+
+
+ Electronic density on regular grids: -7.9997515616 0.0002484384
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555463
+ Total charge density g-space grids: -0.0034555463
+
+ Overlap energy of the core charge distribution: 0.00000018003965
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85732778053447
+ Hartree energy: 17.90136702502736
+ Exchange-correlation energy: -4.13556844039267
+
+ Total energy: -17.20976400070603
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669351 -0.669351
+ 2 H 2 0.670606 0.329394
+ 3 H 2 0.660043 0.339957
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515615 0.0002484385
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555463
+ Total charge density g-space grids: -0.0034555463
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766773265887
+
+
+ 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
+
+ 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: -7.9997494826 0.0002505174
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034537617
+ Total charge density g-space grids: -0.0034537617
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01128110 -17.2097518243 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997506039 0.0002493961
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034548831
+ Total charge density g-space grids: -0.0034548831
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00204230 -17.2025925571 7.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516056 0.0002483944
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034558848
+ Total charge density g-space grids: -0.0034558848
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00088680 -17.2107511781 -8.16E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515784 0.0002484216
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034558575
+ Total charge density g-space grids: -0.0034558575
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00033022 -17.2085132222 2.24E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515878 0.0002484122
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034558669
+ Total charge density g-space grids: -0.0034558669
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00003261 -17.2098579504 -1.34E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515863 0.0002484137
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034558654
+ Total charge density g-space grids: -0.0034558654
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00001452 -17.2097860557 7.19E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515859 0.0002484141
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034558651
+ Total charge density g-space grids: -0.0034558651
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000496 -17.2097681640 1.79E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997515859 0.0002484141
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034558651
+ Total charge density g-space grids: -0.0034558651
+
+ Overlap energy of the core charge distribution: 0.00000018025862
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85737931280771
+ Hartree energy: 17.90132407327627
+ Exchange-correlation energy: -4.13558118440758
+
+ Total energy: -17.20976816397982
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669347 -0.669347
+ 2 H 2 0.670609 0.329391
+ 3 H 2 0.660044 0.339956
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515860 0.0002484140
+ Core density on regular grids: 7.9962957209 -0.0037042791
+ Total charge density on r-space grids: -0.0034558651
+ Total charge density g-space grids: -0.0034558651
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766758940550
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 4 ------------
+ Optimization Method = CG
+ Total Energy = -17.2097667733
+ Real energy change = -0.0005345768
+ Decrease in energy = YES
+ Used time = 12.392
+
+ Convergence check :
+ Max. step size = 0.0141230188
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0053384022
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = NO
+ Max. gradient = 0.0602356082
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0227686381
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997573688 0.0002426312
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034613536
+ Total charge density g-space grids: -0.0034613536
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.02333760 -17.2097123999 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997542003 0.0002457997
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034581851
+ Total charge density g-space grids: -0.0034581851
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00354708 -17.2211486380 -1.14E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997513784 0.0002486216
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034553632
+ Total charge density g-space grids: -0.0034553632
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00142063 -17.2079946177 1.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515656 0.0002484344
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555503
+ Total charge density g-space grids: -0.0034555503
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00058012 -17.2118851838 -3.89E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515534 0.0002484466
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555381
+ Total charge density g-space grids: -0.0034555381
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00005621 -17.2096025400 2.28E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515562 0.0002484438
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555409
+ Total charge density g-space grids: -0.0034555409
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00001905 -17.2097345625 -1.32E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515582 0.0002484418
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555430
+ Total charge density g-space grids: -0.0034555430
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000522 -17.2097630978 -2.85E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997515582 0.0002484418
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555430
+ Total charge density g-space grids: -0.0034555430
+
+ Overlap energy of the core charge distribution: 0.00000018003965
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85732936985438
+ Hartree energy: 17.90136857523752
+ Exchange-correlation energy: -4.13557067697158
+
+ Total energy: -17.20976309775486
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669342 -0.669342
+ 2 H 2 0.670607 0.329393
+ 3 H 2 0.660050 0.339950
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515584 0.0002484416
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555431
+ Total charge density g-space grids: -0.0034555431
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766773269081
+
+
+ --------------------------
+ OPTIMIZATION STEP: 5
+ --------------------------
+
+ 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
+
+ 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: -7.9997495713 0.0002504287
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034535560
+ Total charge density g-space grids: -0.0034535560
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00791997 -17.2097605563 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997506580 0.0002493420
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034546427
+ Total charge density g-space grids: -0.0034546427
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00120323 -17.2059398828 3.82E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516248 0.0002483752
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034556096
+ Total charge density g-space grids: -0.0034556096
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00047089 -17.2103776692 -4.44E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515581 0.0002484419
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555429
+ Total charge density g-space grids: -0.0034555429
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00019339 -17.2090630263 1.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515621 0.0002484379
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555469
+ Total charge density g-space grids: -0.0034555469
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00001873 -17.2098232356 -7.60E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515611 0.0002484389
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555459
+ Total charge density g-space grids: -0.0034555459
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000645 -17.2097785448 4.47E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997515611 0.0002484389
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555459
+ Total charge density g-space grids: -0.0034555459
+
+ Overlap energy of the core charge distribution: 0.00000018003965
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85731826018416
+ Hartree energy: 17.90136140351566
+ Exchange-correlation energy: -4.13556784259830
+
+ Total energy: -17.20977854477366
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669347 -0.669347
+ 2 H 2 0.670606 0.329394
+ 3 H 2 0.660047 0.339953
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209778544773656
+
+
+ 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
+
+ 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: -7.9997501124 0.0002498876
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034710278
+ Total charge density g-space grids: -0.0034710278
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00708949 -17.2094950854 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515747 0.0002484253
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034724901
+ Total charge density g-space grids: -0.0034724901
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00353366 -17.1974163314 1.21E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997528913 0.0002471087
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034738066
+ Total charge density g-space grids: -0.0034738066
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00106208 -17.2123485864 -1.49E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997528620 0.0002471380
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034737774
+ Total charge density g-space grids: -0.0034737774
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00017899 -17.2091670919 3.18E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997528729 0.0002471271
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034737883
+ Total charge density g-space grids: -0.0034737883
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00003155 -17.2096372630 -4.70E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997528709 0.0002471291
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034737863
+ Total charge density g-space grids: -0.0034737863
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00001363 -17.2095408440 9.64E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997528704 0.0002471296
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034737858
+ Total charge density g-space grids: -0.0034737858
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00000423 -17.2095103087 3.05E-05
+
+ *** SCF run converged in 7 steps ***
+
+
+ Electronic density on regular grids: -7.9997528704 0.0002471296
+ Core density on regular grids: 7.9962790846 -0.0037209154
+ Total charge density on r-space grids: -0.0034737858
+ Total charge density g-space grids: -0.0034737858
+
+ Overlap energy of the core charge distribution: 0.00000021647140
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.87043283420424
+ Hartree energy: 17.89205841350013
+ Exchange-correlation energy: -4.13911122696925
+
+ Total energy: -17.20951030870832
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.668747 -0.668747
+ 2 H 2 0.670977 0.329023
+ 3 H 2 0.660277 0.339723
+ # 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 0.708 0.292
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209510308708317
+
+
+ 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
+
+ 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: -7.9997640879 0.0002359121
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033579006
+ Total charge density g-space grids: -0.0033579006
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.03480250 -17.2084566730 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997565437 0.0002434563
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033503564
+ Total charge density g-space grids: -0.0033503564
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.01739448 -17.2672297787 -5.88E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997498433 0.0002501567
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033436560
+ Total charge density g-space grids: -0.0033436560
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00509642 -17.1940065745 7.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997500342 0.0002499658
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033438468
+ Total charge density g-space grids: -0.0033438468
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00083503 -17.2101782097 -1.62E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997499844 0.0002500156
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033437970
+ Total charge density g-space grids: -0.0033437970
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00015140 -17.2080571102 2.12E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997499956 0.0002500044
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033438082
+ Total charge density g-space grids: -0.0033438082
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00006751 -17.2085188535 -4.62E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997499993 0.0002500007
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033438119
+ Total charge density g-space grids: -0.0033438119
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001976 -17.2086668030 -1.48E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997500007 0.0002499993
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033438133
+ Total charge density g-space grids: -0.0033438133
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000746 -17.2086923770 -2.56E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997500007 0.0002499993
+ Core density on regular grids: 7.9964061874 -0.0035938126
+ Total charge density on r-space grids: -0.0033438133
+ Total charge density g-space grids: -0.0033438133
+
+ Overlap energy of the core charge distribution: 0.00000013343424
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.83647525223562
+ Hartree energy: 17.91763504843997
+ Exchange-correlation energy: -4.12991226517780
+
+ Total energy: -17.20869237698281
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669997 -0.669997
+ 2 H 2 0.670056 0.329944
+ 3 H 2 0.659947 0.340053
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.564 -0.564
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.727 0.273
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.208692376982810
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9997265625 0.0002734375
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034305472
+ Total charge density g-space grids: -0.0034305472
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.06007165 -17.2090247535 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997399357 0.0002600643
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034439205
+ Total charge density g-space grids: -0.0034439205
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.03095793 -17.1047414801 1.04E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518699 0.0002481301
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034558546
+ Total charge density g-space grids: -0.0034558546
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00901570 -17.2349559483 -1.30E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515075 0.0002484925
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034554922
+ Total charge density g-space grids: -0.0034554922
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00150323 -17.2070748204 2.79E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515956 0.0002484044
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555804
+ Total charge density g-space grids: -0.0034555804
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00027454 -17.2109319286 -3.86E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515761 0.0002484239
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555609
+ Total charge density g-space grids: -0.0034555609
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00012511 -17.2100902333 8.42E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515700 0.0002484300
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555547
+ Total charge density g-space grids: -0.0034555547
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00003820 -17.2098118485 2.78E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515672 0.0002484328
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555520
+ Total charge density g-space grids: -0.0034555520
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001492 -17.2097645281 4.73E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515619 0.0002484381
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555466
+ Total charge density g-space grids: -0.0034555466
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001650 -17.2097707206 -6.19E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515610 0.0002484390
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555457
+ Total charge density g-space grids: -0.0034555457
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000489 -17.2097586523 1.21E-05
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997515610 0.0002484390
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555457
+ Total charge density g-space grids: -0.0034555457
+
+ Overlap energy of the core charge distribution: 0.00000018003965
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85733882822205
+ Hartree energy: 17.90136117329999
+ Exchange-correlation energy: -4.13556828793535
+
+ Total energy: -17.20975865228849
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669348 -0.669348
+ 2 H 2 0.670606 0.329394
+ 3 H 2 0.660046 0.339954
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515607 0.0002484393
+ Core density on regular grids: 7.9962960152 -0.0037039848
+ Total charge density on r-space grids: -0.0034555454
+ Total charge density g-space grids: -0.0034555454
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766773275753
+
+
+ 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
+
+ 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: -7.9997735590 0.0002264410
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034910800
+ Total charge density g-space grids: -0.0034910800
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.05213538 -17.2092083526 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997621632 0.0002378368
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034796842
+ Total charge density g-space grids: -0.0034796842
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.02538656 -17.2959625909 -8.68E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997519138 0.0002480862
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034694347
+ Total charge density g-space grids: -0.0034694347
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00744270 -17.1889423367 1.07E-01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997522184 0.0002477816
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034697393
+ Total charge density g-space grids: -0.0034697393
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00127965 -17.2121477277 -2.32E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521444 0.0002478556
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696653
+ Total charge density g-space grids: -0.0034696653
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00022506 -17.2087985387 3.35E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521598 0.0002478402
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696808
+ Total charge density g-space grids: -0.0034696808
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00009891 -17.2094819293 -6.83E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521649 0.0002478351
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696858
+ Total charge density g-space grids: -0.0034696858
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00002901 -17.2096978042 -2.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521670 0.0002478330
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696880
+ Total charge density g-space grids: -0.0034696880
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00001087 -17.2097342496 -3.64E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521714 0.0002478286
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696923
+ Total charge density g-space grids: -0.0034696923
+
+ 9 Pulay/Diag. 0.50E+00 0.2 0.00001262 -17.2097268539 7.40E-06
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521721 0.0002478279
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696931
+ Total charge density g-space grids: -0.0034696931
+
+ 10 Pulay/Diag. 0.50E+00 0.2 0.00000378 -17.2097355242 -8.67E-06
+
+ *** SCF run converged in 10 steps ***
+
+
+ Electronic density on regular grids: -7.9997521721 0.0002478279
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696931
+ Total charge density g-space grids: -0.0034696931
+
+ Overlap energy of the core charge distribution: 0.00000019743430
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.86385028863937
+ Hartree energy: 17.89664204537259
+ Exchange-correlation energy: -4.13733750970625
+
+ Total energy: -17.20973552417484
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669061 -0.669061
+ 2 H 2 0.670791 0.329209
+ 3 H 2 0.660148 0.339852
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.730 0.270
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997521723 0.0002478277
+ Core density on regular grids: 7.9962824791 -0.0037175209
+ Total charge density on r-space grids: -0.0034696933
+ Total charge density g-space grids: -0.0034696933
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209728117947677
+
+
+ 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
+
+ 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: -7.9997446073 0.0002553927
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034534956
+ Total charge density g-space grids: -0.0034534956
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.01671417 -17.2097165694 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997484185 0.0002515815
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034573068
+ Total charge density g-space grids: -0.0034573068
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00857463 -17.1807237720 2.90E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518279 0.0002481721
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034607163
+ Total charge density g-space grids: -0.0034607163
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00248222 -17.2167907388 -3.61E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517178 0.0002482822
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034606061
+ Total charge density g-space grids: -0.0034606061
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00041375 -17.2090166760 7.77E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517415 0.0002482585
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034606299
+ Total charge density g-space grids: -0.0034606299
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00007536 -17.2100950035 -1.08E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517361 0.0002482639
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034606245
+ Total charge density g-space grids: -0.0034606245
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00003436 -17.2098622913 2.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517343 0.0002482657
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034606226
+ Total charge density g-space grids: -0.0034606226
+
+ 7 Pulay/Diag. 0.50E+00 0.2 0.00001036 -17.2097862817 7.60E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517335 0.0002482665
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034606218
+ Total charge density g-space grids: -0.0034606218
+
+ 8 Pulay/Diag. 0.50E+00 0.2 0.00000419 -17.2097734525 1.28E-05
+
+ *** SCF run converged in 8 steps ***
+
+
+ Electronic density on regular grids: -7.9997517335 0.0002482665
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034606218
+ Total charge density g-space grids: -0.0034606218
+
+ Overlap energy of the core charge distribution: 0.00000018485775
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85919858600586
+ Hartree energy: 17.89999055959869
+ Exchange-correlation energy: -4.13607223703777
+
+ Total energy: -17.20977345249030
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669273 -0.669273
+ 2 H 2 0.670657 0.329343
+ 3 H 2 0.660070 0.339930
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517327 0.0002482673
+ Core density on regular grids: 7.9962911117 -0.0037088883
+ Total charge density on r-space grids: -0.0034606210
+ Total charge density g-space grids: -0.0034606210
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302363783
+
+
+ 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
+
+ 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: -7.9997504412 0.0002495588
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034593744
+ Total charge density g-space grids: -0.0034593744
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00349881 -17.2097721427 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997511268 0.0002488732
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034600601
+ Total charge density g-space grids: -0.0034600601
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00165370 -17.2041283718 5.64E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517418 0.0002482582
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606751
+ Total charge density g-space grids: -0.0034606751
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00051734 -17.2111134904 -6.99E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517292 0.0002482708
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606625
+ Total charge density g-space grids: -0.0034606625
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00008855 -17.2096126587 1.50E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517347 0.0002482653
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606680
+ Total charge density g-space grids: -0.0034606680
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00001520 -17.2098349158 -2.22E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517338 0.0002482662
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606671
+ Total charge density g-space grids: -0.0034606671
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000645 -17.2097905773 4.43E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997517338 0.0002482662
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606671
+ Total charge density g-space grids: -0.0034606671
+
+ Overlap energy of the core charge distribution: 0.00000018490659
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85919872508206
+ Hartree energy: 17.89997824235553
+ Exchange-correlation energy: -4.13607718374848
+
+ Total energy: -17.20979057731914
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669270 -0.669270
+ 2 H 2 0.670658 0.329342
+ 3 H 2 0.660072 0.339928
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517337 0.0002482663
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606670
+ Total charge density g-space grids: -0.0034606670
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302818658
+
+
+ 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
+
+ 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: -7.9997536887 0.0002463113
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034626673
+ Total charge density g-space grids: -0.0034626673
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00490533 -17.2097697334 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997526476 0.0002473524
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034616262
+ Total charge density g-space grids: -0.0034616262
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00240429 -17.2179466958 -8.18E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517145 0.0002482855
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034606931
+ Total charge density g-space grids: -0.0034606931
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00071901 -17.2078122415 1.01E-02
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517396 0.0002482604
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034607182
+ Total charge density g-space grids: -0.0034607182
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00012214 -17.2099994285 -2.19E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517323 0.0002482677
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034607109
+ Total charge density g-space grids: -0.0034607109
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00002159 -17.2096861395 3.13E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517338 0.0002482662
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034607124
+ Total charge density g-space grids: -0.0034607124
+
+ 6 Pulay/Diag. 0.50E+00 0.2 0.00000941 -17.2097507385 -6.46E-05
+
+ *** SCF run converged in 6 steps ***
+
+
+ Electronic density on regular grids: -7.9997517338 0.0002482662
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034607124
+ Total charge density g-space grids: -0.0034607124
+
+ Overlap energy of the core charge distribution: 0.00000018495593
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85924706010839
+ Hartree energy: 17.89997890329746
+ Exchange-correlation energy: -4.13608634093396
+
+ Total energy: -17.20975073848702
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669264 -0.669264
+ 2 H 2 0.670662 0.329338
+ 3 H 2 0.660075 0.339925
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517340 0.0002482660
+ Core density on regular grids: 7.9962910214 -0.0037089786
+ Total charge density on r-space grids: -0.0034607126
+ Total charge density g-space grids: -0.0034607126
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774301761090
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ -------- Informations at step = 5 ------------
+ Optimization Method = CG
+ Total Energy = -17.2097743028
+ Real energy change = -0.0000075296
+ Decrease in energy = YES
+ Used time = 12.427
+
+ Convergence check :
+ Max. step size = 0.0016088584
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = NO
+ RMS step size = 0.0006171628
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0070934263
+ Conv. limit for gradients = 0.0010000000
+ Conv. for gradients = NO
+ RMS gradient = 0.0027210592
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. for gradients = NO
+ ---------------------------------------------------
+
+ 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
+
+ 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: -7.9997510887 0.0002489113
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034600220
+ Total charge density g-space grids: -0.0034600220
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00160788 -17.2097738117 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997514326 0.0002485674
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034603659
+ Total charge density g-space grids: -0.0034603659
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00078531 -17.2071066160 2.67E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517407 0.0002482593
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606739
+ Total charge density g-space grids: -0.0034606739
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00023230 -17.2104150878 -3.31E-03
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517318 0.0002482682
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606650
+ Total charge density g-space grids: -0.0034606650
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00003947 -17.2097017401 7.13E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517341 0.0002482659
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606673
+ Total charge density g-space grids: -0.0034606673
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000706 -17.2098036862 -1.02E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997517341 0.0002482659
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606673
+ Total charge density g-space grids: -0.0034606673
+
+ Overlap energy of the core charge distribution: 0.00000018490659
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85918759052927
+ Hartree energy: 17.89997629385252
+ Exchange-correlation energy: -4.13607720955677
+
+ Total energy: -17.20980368618323
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669268 -0.669268
+ 2 H 2 0.670659 0.329341
+ 3 H 2 0.660073 0.339927
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517335 0.0002482665
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606668
+ Total charge density g-space grids: -0.0034606668
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302817610
+
+
+ --------------------------
+ OPTIMIZATION STEP: 6
+ --------------------------
+
+ 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
+
+ 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: -7.9997518022 0.0002481978
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034607355
+ Total charge density g-space grids: -0.0034607355
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00017707 -17.2097742977 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517651 0.0002482349
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606983
+ Total charge density g-space grids: -0.0034606983
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00006772 -17.2100070155 -2.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517316 0.0002482684
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606649
+ Total charge density g-space grids: -0.0034606649
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00002303 -17.2097204989 2.87E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517331 0.0002482669
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606664
+ Total charge density g-space grids: -0.0034606664
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00000345 -17.2097830773 -6.26E-05
+
+ *** SCF run converged in 4 steps ***
+
+
+ Electronic density on regular grids: -7.9997517331 0.0002482669
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606664
+ Total charge density g-space grids: -0.0034606664
+
+ Overlap energy of the core charge distribution: 0.00000018490659
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85919989209266
+ Hartree energy: 17.89998633076409
+ Exchange-correlation energy: -4.13607893915248
+
+ Total energy: -17.20978307730398
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669268 -0.669268
+ 2 H 2 0.670659 0.329341
+ 3 H 2 0.660073 0.339927
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209783077303982
+
+
+ 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
+
+ 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: -7.9997518223 0.0002481777
+ Core density on regular grids: 7.9962907556 -0.0037092444
+ Total charge density on r-space grids: -0.0034610667
+ Total charge density g-space grids: -0.0034610667
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00074359 -17.2097703943 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518471 0.0002481529
+ Core density on regular grids: 7.9962907556 -0.0037092444
+ Total charge density on r-space grids: -0.0034610915
+ Total charge density g-space grids: -0.0034610915
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00006833 -17.2099809624 -2.11E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518707 0.0002481293
+ Core density on regular grids: 7.9962907556 -0.0037092444
+ Total charge density on r-space grids: -0.0034611151
+ Total charge density g-space grids: -0.0034611151
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00003078 -17.2097482063 2.33E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518671 0.0002481329
+ Core density on regular grids: 7.9962907556 -0.0037092444
+ Total charge density on r-space grids: -0.0034611115
+ Total charge density g-space grids: -0.0034611115
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00001778 -17.2098404964 -9.23E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518675 0.0002481325
+ Core density on regular grids: 7.9962907556 -0.0037092444
+ Total charge density on r-space grids: -0.0034611119
+ Total charge density g-space grids: -0.0034611119
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000092 -17.2097663523 7.41E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997518675 0.0002481325
+ Core density on regular grids: 7.9962907556 -0.0037092444
+ Total charge density on r-space grids: -0.0034611119
+ Total charge density g-space grids: -0.0034611119
+
+ Overlap energy of the core charge distribution: 0.00000018520951
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85905807039085
+ Hartree energy: 17.90009849737601
+ Exchange-correlation energy: -4.13603255931544
+
+ Total energy: -17.20976635225392
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669206 -0.669206
+ 2 H 2 0.670704 0.329296
+ 3 H 2 0.660090 0.339910
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209766352253915
+
+
+ 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
+
+ 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: -7.9997517324 0.0002482676
+ Core density on regular grids: 7.9962927370 -0.0037072630
+ Total charge density on r-space grids: -0.0034589954
+ Total charge density g-space grids: -0.0034589954
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00339679 -17.2097600222 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516091 0.0002483909
+ Core density on regular grids: 7.9962927370 -0.0037072630
+ Total charge density on r-space grids: -0.0034588721
+ Total charge density g-space grids: -0.0034588721
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00021059 -17.2091255692 6.34E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997514946 0.0002485054
+ Core density on regular grids: 7.9962927370 -0.0037072630
+ Total charge density on r-space grids: -0.0034587576
+ Total charge density g-space grids: -0.0034587576
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00014279 -17.2097162098 -5.91E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515078 0.0002484922
+ Core density on regular grids: 7.9962927370 -0.0037072630
+ Total charge density on r-space grids: -0.0034587708
+ Total charge density g-space grids: -0.0034587708
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00010434 -17.2093424678 3.74E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997515054 0.0002484946
+ Core density on regular grids: 7.9962927370 -0.0037072630
+ Total charge density on r-space grids: -0.0034587684
+ Total charge density g-space grids: -0.0034587684
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000527 -17.2097842856 -4.42E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997515054 0.0002484946
+ Core density on regular grids: 7.9962927370 -0.0037072630
+ Total charge density on r-space grids: -0.0034587684
+ Total charge density g-space grids: -0.0034587684
+
+ Overlap energy of the core charge distribution: 0.00000018441389
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85944370907787
+ Hartree energy: 17.89981547412563
+ Exchange-correlation energy: -4.13615310731418
+
+ Total energy: -17.20978428561163
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669365 -0.669365
+ 2 H 2 0.670588 0.329412
+ 3 H 2 0.660048 0.339952
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209784285611629
+
+
+ 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
+
+ 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: -7.9997512443 0.0002487557
+ Core density on regular grids: 7.9962917847 -0.0037082153
+ Total charge density on r-space grids: -0.0034594596
+ Total charge density g-space grids: -0.0034594596
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00545212 -17.2097659439 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997514419 0.0002485581
+ Core density on regular grids: 7.9962917847 -0.0037082153
+ Total charge density on r-space grids: -0.0034596572
+ Total charge density g-space grids: -0.0034596572
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00031696 -17.2107240445 -9.58E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516243 0.0002483757
+ Core density on regular grids: 7.9962917847 -0.0037082153
+ Total charge density on r-space grids: -0.0034598396
+ Total charge density g-space grids: -0.0034598396
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00022878 -17.2098744175 8.50E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516040 0.0002483960
+ Core density on regular grids: 7.9962917847 -0.0037082153
+ Total charge density on r-space grids: -0.0034598193
+ Total charge density g-space grids: -0.0034598193
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00017180 -17.2104635615 -5.89E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997516079 0.0002483921
+ Core density on regular grids: 7.9962917847 -0.0037082153
+ Total charge density on r-space grids: -0.0034598232
+ Total charge density g-space grids: -0.0034598232
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000848 -17.2097338796 7.30E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997516079 0.0002483921
+ Core density on regular grids: 7.9962917847 -0.0037082153
+ Total charge density on r-space grids: -0.0034598232
+ Total charge density g-space grids: -0.0034598232
+
+ Overlap energy of the core charge distribution: 0.00000018464200
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85937599515363
+ Hartree energy: 17.89990007319934
+ Exchange-correlation energy: -4.13611958667999
+
+ Total energy: -17.20973387959985
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669320 -0.669320
+ 2 H 2 0.670621 0.329379
+ 3 H 2 0.660059 0.339941
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209733879599849
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ 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
+
+ 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: -7.9997519729 0.0002480271
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034609061
+ Total charge density g-space grids: -0.0034609061
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00357933 -17.2097723660 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997518435 0.0002481565
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034607767
+ Total charge density g-space grids: -0.0034607767
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00020435 -17.2091736790 5.99E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517238 0.0002482762
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606571
+ Total charge density g-space grids: -0.0034606571
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00014899 -17.2096989324 -5.25E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517365 0.0002482635
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606698
+ Total charge density g-space grids: -0.0034606698
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00011357 -17.2093141461 3.85E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517339 0.0002482661
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606672
+ Total charge density g-space grids: -0.0034606672
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000516 -17.2097983941 -4.84E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997517339 0.0002482661
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606672
+ Total charge density g-space grids: -0.0034606672
+
+ Overlap energy of the core charge distribution: 0.00000018490659
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85919107802393
+ Hartree energy: 17.89997939313412
+ Exchange-correlation energy: -4.13607850427185
+
+ Total energy: -17.20979839412205
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669268 -0.669268
+ 2 H 2 0.670659 0.329341
+ 3 H 2 0.660073 0.339927
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517338 0.0002482662
+ Core density on regular grids: 7.9962910667 -0.0037089333
+ Total charge density on r-space grids: -0.0034606670
+ Total charge density g-space grids: -0.0034606670
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774302816719
+
+
+ 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
+
+ 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: -7.9997517393 0.0002482607
+ Core density on regular grids: 7.9962908425 -0.0037091575
+ Total charge density on r-space grids: -0.0034608968
+ Total charge density g-space grids: -0.0034608968
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00089282 -17.2097733728 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517684 0.0002482316
+ Core density on regular grids: 7.9962908425 -0.0037091575
+ Total charge density on r-space grids: -0.0034609260
+ Total charge density g-space grids: -0.0034609260
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00004820 -17.2098834328 -1.10E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517954 0.0002482046
+ Core density on regular grids: 7.9962908425 -0.0037091575
+ Total charge density on r-space grids: -0.0034609529
+ Total charge density g-space grids: -0.0034609529
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00003542 -17.2098057632 7.77E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517931 0.0002482069
+ Core density on regular grids: 7.9962908425 -0.0037091575
+ Total charge density on r-space grids: -0.0034609506
+ Total charge density g-space grids: -0.0034609506
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00002984 -17.2098974786 -9.17E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517938 0.0002482062
+ Core density on regular grids: 7.9962908425 -0.0037091575
+ Total charge density on r-space grids: -0.0034609514
+ Total charge density g-space grids: -0.0034609514
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000109 -17.2097676716 1.30E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997517938 0.0002482062
+ Core density on regular grids: 7.9962908425 -0.0037091575
+ Total charge density on r-space grids: -0.0034609514
+ Total charge density g-space grids: -0.0034609514
+
+ Overlap energy of the core charge distribution: 0.00000018505820
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85913756448732
+ Hartree energy: 17.90004079039641
+ Exchange-correlation energy: -4.13605566558927
+
+ Total energy: -17.20976767156217
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669237 -0.669237
+ 2 H 2 0.670682 0.329318
+ 3 H 2 0.660081 0.339919
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517938 0.0002482062
+ Core density on regular grids: 7.9962908425 -0.0037091575
+ Total charge density on r-space grids: -0.0034609514
+ Total charge density g-space grids: -0.0034609514
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209773492806463
+
+
+ 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
+
+ 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: -7.9997517752 0.0002482248
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607467
+ Total charge density g-space grids: -0.0034607467
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00055486 -17.2097742765 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517581 0.0002482419
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607297
+ Total charge density g-space grids: -0.0034607297
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00003123 -17.2097122654 6.20E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517422 0.0002482578
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607137
+ Total charge density g-space grids: -0.0034607137
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00002179 -17.2097526057 -4.03E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517435 0.0002482565
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607150
+ Total charge density g-space grids: -0.0034607150
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00001875 -17.2096960334 5.66E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517430 0.0002482570
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607145
+ Total charge density g-space grids: -0.0034607145
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000064 -17.2097779466 -8.19E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997517430 0.0002482570
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607145
+ Total charge density g-space grids: -0.0034607145
+
+ Overlap energy of the core charge distribution: 0.00000018492704
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85919713563054
+ Hartree energy: 17.89999086754633
+ Exchange-correlation energy: -4.13607558876482
+
+ Total energy: -17.20977794657574
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669263 -0.669263
+ 2 H 2 0.670662 0.329338
+ 3 H 2 0.660074 0.339926
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517430 0.0002482570
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607145
+ Total charge density g-space grids: -0.0034607145
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774322915759
+
+
+ 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
+
+ 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: -7.9997516867 0.0002483133
+ Core density on regular grids: 7.9962910281 -0.0037089719
+ Total charge density on r-space grids: -0.0034606586
+ Total charge density g-space grids: -0.0034606586
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00088263 -17.2097742053 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517169 0.0002482831
+ Core density on regular grids: 7.9962910281 -0.0037089719
+ Total charge density on r-space grids: -0.0034606888
+ Total charge density g-space grids: -0.0034606888
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00004875 -17.2099117936 -1.38E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517450 0.0002482550
+ Core density on regular grids: 7.9962910281 -0.0037089719
+ Total charge density on r-space grids: -0.0034607169
+ Total charge density g-space grids: -0.0034607169
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00003617 -17.2097960882 1.16E-04
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517421 0.0002482579
+ Core density on regular grids: 7.9962910281 -0.0037089719
+ Total charge density on r-space grids: -0.0034607140
+ Total charge density g-space grids: -0.0034607140
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00002829 -17.2098900812 -9.40E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517428 0.0002482572
+ Core density on regular grids: 7.9962910281 -0.0037089719
+ Total charge density on r-space grids: -0.0034607147
+ Total charge density g-space grids: -0.0034607147
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000116 -17.2097685718 1.22E-04
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997517428 0.0002482572
+ Core density on regular grids: 7.9962910281 -0.0037089719
+ Total charge density on r-space grids: -0.0034607147
+ Total charge density g-space grids: -0.0034607147
+
+ Overlap energy of the core charge distribution: 0.00000018492725
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85920470530318
+ Hartree energy: 17.89999274053693
+ Exchange-correlation energy: -4.13607565670246
+
+ Total energy: -17.20976857184992
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669263 -0.669263
+ 2 H 2 0.670662 0.329338
+ 3 H 2 0.660074 0.339926
+ # Total charge 8.000000 0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517428 0.0002482572
+ Core density on regular grids: 7.9962910281 -0.0037089719
+ Total charge density on r-space grids: -0.0034607147
+ Total charge density g-space grids: -0.0034607147
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209774322913653
+
+
+ *******************************************************************************
+ *** BRENT - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ -------- Informations at step = 6 ------------
+ Optimization Method = CG
+ Total Energy = -17.2097743229
+ Real energy change = -0.0000000201
+ Decrease in energy = YES
+ Used time = 8.501
+
+ Convergence check :
+ Max. step size = 0.0000687583
+ Conv. limit for step size = 0.0010000000
+ Convergence in step size = YES
+ RMS step size = 0.0000332829
+ Conv. limit for RMS step = 0.0010000000
+ Convergence in RMS step = YES
+ Max. gradient = 0.0002773434
+ Conv. limit for gradients = 0.0010000000
+ Conv. in gradients = YES
+ RMS gradient = 0.0001342497
+ Conv. limit for RMS grad. = 0.0010000000
+ Conv. in RMS gradients = YES
+ ---------------------------------------------------
+
+ *******************************************************************************
+ *** GEOMETRY OPTIMIZATION COMPLETED ***
+ *******************************************************************************
+
+ Reevaluating energy at the minimum
+
+ 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
+
+ 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: -7.9997517811 0.0002482189
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607526
+ Total charge density g-space grids: -0.0034607526
+
+ 1 Pulay/Diag. 0.50E+00 0.1 0.00059474 -17.2097742695 -1.72E+01
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517606 0.0002482394
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607321
+ Total charge density g-space grids: -0.0034607321
+
+ 2 Pulay/Diag. 0.50E+00 0.2 0.00003341 -17.2096794028 9.49E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517415 0.0002482585
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607130
+ Total charge density g-space grids: -0.0034607130
+
+ 3 Pulay/Diag. 0.50E+00 0.2 0.00002443 -17.2097605686 -8.12E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517435 0.0002482565
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607150
+ Total charge density g-space grids: -0.0034607150
+
+ 4 Pulay/Diag. 0.50E+00 0.2 0.00001894 -17.2096969501 6.36E-05
+
+ Trace(PS): 8.0000000000
+ Electronic density on regular grids: -7.9997517430 0.0002482570
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607145
+ Total charge density g-space grids: -0.0034607145
+
+ 5 Pulay/Diag. 0.50E+00 0.2 0.00000078 -17.2097782066 -8.13E-05
+
+ *** SCF run converged in 5 steps ***
+
+
+ Electronic density on regular grids: -7.9997517430 0.0002482570
+ Core density on regular grids: 7.9962910285 -0.0037089715
+ Total charge density on r-space grids: -0.0034607145
+ Total charge density g-space grids: -0.0034607145
+
+ Overlap energy of the core charge distribution: 0.00000018492704
+ Self energy of the core charge distribution: -43.83289054591484
+ Core Hamiltonian energy: 12.85919697600899
+ Hartree energy: 17.89999074431566
+ Exchange-correlation energy: -4.13607556595935
+
+ Total energy: -17.20977820662249
+
+
+ MULLIKEN POPULATION ANALYSIS
+
+ # Atom Element Kind Atomic population Net charge
+ 1 O 1 6.669263 -0.669263
+ 2 H 2 0.670662 0.329338
+ 3 H 2 0.660074 0.339926
+ # Total charge 8.000000 -0.000000
+
+
+ !-----------------------------------------------------------------------------!
+ Hirschfeld Charges
+
+ #Atom Element Kind Ref Charge Population Net charge
+ 1 O 1 6.000 6.562 -0.562
+ 2 H 2 1.000 0.708 0.292
+ 3 H 2 1.000 0.729 0.271
+
+ Total Charge 0.000
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.209778206622488
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 2928 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 5010 0 0.0
+ flops 5 x 4 x 5 164800 0 0.0
+ flops 13 x 4 x 5 214240 0 0.0
+ flops 5 x 4 x 13 214240 0 0.0
+ flops 13 x 5 x 4 273520 0 0.0
+ flops 5 x 13 x 4 273520 0 0.0
+ flops 13 x 4 x 13 278512 0 0.0
+ flops 5 x 5 x 4 315600 0 0.0
+ flops 13 x 13 x 4 711152 0 0.0
+ flops total 2445584 0 0.0
+ marketing flops 3097824
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 8481 cutoff [a.u.] 50.00
+ count for grid 2: 2242 cutoff [a.u.] 16.67
+ count for grid 3: 229 cutoff [a.u.] 5.56
+ count for grid 4: 0 cutoff [a.u.] 1.85
+ total gridlevel count : 10952
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 481 0.020 4. 0.10
+ MP_Allreduce 6575 0.008 16. 13.32
+ MP_Sync 4 0.000
+ MP_Alltoall 11719 0.008 809. 1227.81
+ MP_Wait 17568 0.005
+ MP_ISend 5856 0.006 1305. 1183.80
+ MP_IRecv 5856 0.003 1305. 2682.68
+ MP_Memory 16744 0.006
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 0.019 0.019 81.046 81.046
+ cp_geo_opt 1 2.0 0.023 0.023 80.565 80.565
+ geoopt_cg 1 3.0 0.000 0.000 80.542 80.542
+ cp_cg_main 1 4.0 0.025 0.025 80.542 80.542
+ cp_eval_at 55 8.5 0.003 0.003 80.510 80.510
+ qs_energies_scf 55 10.1 0.004 0.004 77.994 77.994
+ cg_linmin 6 5.0 0.000 0.000 70.295 70.295
+ linmin_gold 6 6.0 0.000 0.000 70.295 70.295
+ scf_env_do_scf 55 11.1 0.003 0.003 70.106 70.106
+ scf_env_do_scf_inner_loop 439 12.2 0.064 0.064 70.102 70.102
+ qs_forces 33 9.3 0.002 0.002 53.603 53.603
+ fft_wrap_pw1pw2 5269 17.0 0.051 0.051 47.613 47.613
+ cg_dbrent 6 7.0 0.000 0.000 44.331 44.331
+ cg_deval1d 27 8.0 0.000 0.000 44.331 44.331
+ fft_wrap_pw1pw2_50 2371 17.4 2.426 2.426 43.960 43.960
+ rebuild_ks_matrix 472 14.0 0.001 0.001 36.187 36.187
+ qs_ks_build_kohn_sham_matrix 472 15.0 0.081 0.081 36.186 36.186
+ qs_ks_update_qs_env 439 13.2 0.007 0.007 33.721 33.721
+ fft3d_s 5270 19.0 29.924 29.924 30.000 30.000
+ cg_mnbrak 6 7.0 0.000 0.000 25.964 25.964
+ cg_eval1d 21 8.0 0.000 0.000 25.964 25.964
+ qs_rho_update_rho 494 13.3 0.002 0.002 24.338 24.338
+ calculate_rho_elec 494 14.3 1.893 1.893 24.336 24.336
+ density_rs2pw 494 15.3 0.011 0.011 22.209 22.209
+ gspace_mixing 384 13.2 0.834 0.834 14.172 14.172
+ sum_up_and_integrate 472 16.0 0.311 0.311 13.941 13.941
+ integrate_v_rspace 472 17.0 1.320 1.320 13.629 13.629
+ potential_pw2rs 472 18.0 0.052 0.052 12.269 12.269
+ qs_vxc_create 472 16.0 0.016 0.016 8.861 8.861
+ xc_vxc_pw_create 472 17.0 0.998 0.998 8.846 8.846
+ xc_rho_set_and_dset_create 472 18.0 0.010 0.010 7.847 7.847
+ pw_gather_s 2503 18.7 7.758 7.758 7.758 7.758
+ xc_functional_eval 472 19.0 7.502 7.502 7.502 7.502
+ pw_scatter_s 2766 19.3 7.221 7.221 7.221 7.221
+ pulay_mixing 384 14.2 6.702 6.702 6.712 6.712
+ init_scf_run 55 11.1 0.014 0.014 6.102 6.102
+ scf_env_initial_rho_setup 55 12.1 0.002 0.002 6.038 6.038
+ pw_poisson_solve 472 16.0 2.554 2.554 3.770 3.770
+ fft_wrap_pw1pw2_20 966 18.6 0.174 0.174 3.253 3.253
+ mixing_init 55 13.1 3.000 3.000 3.000 3.000
+ wfi_extrapolate 55 13.1 0.005 0.005 2.835 2.835
+ pw_copy 3776 18.1 2.645 2.645 2.645 2.645
+ qs_ks_update_qs_env_forces 33 10.3 0.000 0.000 2.483 2.483
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-26 15:16:50.874
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 11170
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/cg
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/filename/H2O-customname-pos-1.xyz b/test/unittests/cp2k_2.6.2/geo_opt/filename/H2O-customname-pos-1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..bce84df00adc4ba84de0a0a71fced3c0304b3ae1
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/filename/H2O-customname-pos-1.xyz
@@ -0,0 +1,60 @@
+ 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/filename/geo_opt.inp b/test/unittests/cp2k_2.6.2/geo_opt/filename/geo_opt.inp
new file mode 100644
index 0000000000000000000000000000000000000000..c73e34c1f9de9de90728b5730b8fb5ae1b40c934
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/filename/geo_opt.inp
@@ -0,0 +1,85 @@
+&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
+ &PRINT
+ &TRAJECTORY
+ FILENAME customname
+ &END TRAJECTORY
+ &END PRINT
+&END MOTION
diff --git a/test/unittests/cp2k_2.6.2/geo_opt/filename/unittest.out b/test/unittests/cp2k_2.6.2/geo_opt/filename/unittest.out
new file mode 100644
index 0000000000000000000000000000000000000000..c16102b76d129e7d1b8d933f51f4667c485c8c09
--- /dev/null
+++ b/test/unittests/cp2k_2.6.2/geo_opt/filename/unittest.out
@@ -0,0 +1,14972 @@
+ 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 2016-05-26 17:11:53.637
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 12726
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/filename
+
+ 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 MEDIUM
+ 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 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 1201940 1201940 1201940 1201940
+ MEMORY| Buffers 295208 295208 295208 295208
+ MEMORY| Cached 3678104 3678104 3678104 3678104
+ MEMORY| Slab 226008 226008 226008 226008
+ MEMORY| SReclaimable 185124 185124 185124 185124
+ MEMORY| MemLikelyFree 5360376 5360376 5360376 5360376
+
+
+ *** 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
+
+ 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
+
+
+ ********************************************
+ *** ERROR in open_file (MODULE cp_files) ***
+ ********************************************
+
+ *** The specified OLD file <../BASIS_SET> cannot be opened. It does not ***
+ *** exist. ***
+
+ *** Program stopped at line number 398 of MODULE cp_files ***
+
+ ===== Routine Calling Stack =====
+
+ 4 read_qs_kind
+ 3 create_qs_kind_set
+ 2 quickstep_create_force_env
+ 1 CP2K
+ 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 2016-05-26 17:12:09.072
+ ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM STARTED BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 12831
+ **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/filename
+
+ 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 MEDIUM
+ 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 8070360 8070360 8070360 8070360
+ MEMORY| MemFree 1135752 1135752 1135752 1135752
+ MEMORY| Buffers 295284 295284 295284 295284
+ MEMORY| Cached 3688104 3688104 3688104 3688104
+ MEMORY| Slab 226504 226504 226504 226504
+ MEMORY| SReclaimable 185280 185280 185280 185280
+ MEMORY| MemLikelyFree 5304420 5304420 5304420 5304420
+
+
+ *** 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
+
+ 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) **
+ ** **
+ *******************************************************************************
+
+ 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
+
+
+
+
+ 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
+
+ *******************************************************************************
+ *** STARTING GEOMETRY OPTIMIZATION ***
+ *** CONJUGATE GRADIENTS ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 NoMix/Diag. 0.50E+00 0.3 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.6 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ 12 Pulay/Diag. 0.50E+00 0.5 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
+
+ 13 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16367247523646
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526786
+
+
+ -------- Informations at step = 0 ------------
+ Optimization Method = SD
+ Total Energy = -17.1636670825
+ Used time = 7.900
+ ---------------------------------------------------
+
+ --------------------------
+ OPTIMIZATION STEP: 1
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ Total energy: -17.16366708252678
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526779
+
+
+ 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
+
+ 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
+
+ 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16147383217080
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161473832170799
+
+
+ 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
+
+ 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
+
+ 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.13287409651727
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.132874096517270
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16367464971554
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163667082526253
+
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.6 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ 12 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16412532973675
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164119921466465
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16434669463202
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344232801540
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16431849293279
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750827542
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16434329272365
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344686958586
+
+
+ *******************************************************************************
+ *** 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 = 42.477
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16433646061822
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750825506
+
+
+ --------------------------
+ OPTIMIZATION STEP: 2
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16438746951314
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164387469513144
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16429244688525
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164292446885248
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16389276108396
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163892761083957
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16434943148064
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164344750795276
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16435063751866
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164352299703616
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16436123393284
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357819318923
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16435918805248
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356635
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16434791161160
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357822016591
+
+
+ *******************************************************************************
+ *** 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 = 38.692
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16436126201934
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164357823356227
+
+
+ --------------------------
+ OPTIMIZATION STEP: 3
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16436285448985
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164362854489852
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16439632314768
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164396323147685
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16436646824638
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164366468246378
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16434826497350
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164370582764302
+
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ Total energy: -17.16438771599313
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164375831954100
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16434890539333
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376681917435
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ Total energy: -17.16440324780374
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683335348
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16438168675704
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376680781903
+
+
+ *******************************************************************************
+ *** 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 = 28.904
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16437275284122
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164376683342120
+
+
+ --------------------------
+ OPTIMIZATION STEP: 4
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ Total energy: -17.16439264330315
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164392643303152
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ Total energy: -17.16439490368307
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164394903683075
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.6 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ Total energy: -17.16444363056124
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164443630561237
+
+
+ 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
+
+ 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
+
+ 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
+
+ 2 Pulay/Diag. 0.50E+00 0.6 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.6 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16444673469903
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164446734699034
+
+
+ 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
+
+ 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
+
+ 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
+
+ 2 Pulay/Diag. 0.50E+00 0.6 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
+
+ 3 Pulay/Diag. 0.50E+00 0.6 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
+
+ 4 Pulay/Diag. 0.50E+00 0.6 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16446695369218
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164466953692177
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 5 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16444006036541
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164453496303821
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16447949550003
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456475671784
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16446580937167
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476236
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16444139391236
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456555343321
+
+
+ *******************************************************************************
+ *** 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 = 33.325
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16448315962563
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561476662
+
+
+ --------------------------
+ OPTIMIZATION STEP: 5
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16446337402054
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164463374020535
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16380517178456
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.163805171784556
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16112705059183
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.161127050591833
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ 12 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16444802645662
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164456561472825
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ 12 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16444950126144
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164438492138260
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16451550089851
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520255195118
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16452458035960
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335011893
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16451547216570
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520329800343
+
+
+ *******************************************************************************
+ *** 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 = 44.727
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16452254742056
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164520335018658
+
+
+ --------------------------
+ OPTIMIZATION STEP: 6
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16451246603554
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164512466035539
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ Total energy: -17.16454976525591
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164549765255909
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ Total energy: -17.16460339698160
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603396981597
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16445728234539
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164457282345392
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461125746974
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164589943296924
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16459265729736
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164603243182238
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16462635775807
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031240083
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461287388996
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619024126488
+
+
+ *******************************************************************************
+ *** 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 = 34.829
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16463437882922
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031250194
+
+
+ --------------------------
+ OPTIMIZATION STEP: 7
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461611193766
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164616111937661
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ Total energy: -17.16403267537918
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164032675379183
+
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16299323010906
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.162993230109059
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16463184199246
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619031245362
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 11 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16448161389157
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164486006851885
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ 9 Pulay/Diag. 0.50E+00 0.5 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
+
+ 10 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461218079801
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844525824
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16462084838644
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844622784
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ 8 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461956193009
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844558686
+
+
+ *******************************************************************************
+ *** 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 = 45.966
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ 7 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16462612193830
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619844627950
+
+
+ --------------------------
+ OPTIMIZATION STEP: 8
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16459863064997
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164598630649969
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461748307201
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164617483072014
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16459699449569
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164596994495689
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16463258243385
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620168163019
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16459970490146
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620302933969
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16463502430324
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329384711
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16461687103234
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329344920
+
+
+ *******************************************************************************
+ *** 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 = 25.033
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16460949384729
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620329364851
+
+
+ --------------------------
+ OPTIMIZATION STEP: 9
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16461505672354
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615056723537
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16463046217122
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164630462171225
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461520601429
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164615206014290
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ Total energy: -17.16458508182784
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620403247099
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 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
+
+ Total energy: -17.16463478552599
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620450993201
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16460032029475
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454671550
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16461744657568
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454658035
+
+
+ *******************************************************************************
+ *** 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 = 22.542
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16459842498717
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620454673440
+
+
+ --------------------------
+ OPTIMIZATION STEP: 10
+ --------------------------
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16459382717001
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164593827170009
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16461456210602
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614562106017
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 4 Pulay/Diag. 0.50E+00 0.6 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ Total energy: -17.16462190663904
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164621906639038
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16463287063236
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164632870632364
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 4 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16460451871686
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164619926985644
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16463143010088
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620240586132
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.6 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
+
+ Total energy: -17.16461347413670
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620349906528
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16462278303133
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620392715186
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ Total energy: -17.16464544201157
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620411153415
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16461133090337
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620419635455
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16463238442483
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690280
+
+
+ *******************************************************************************
+ *** 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 = 32.228
+
+ 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
+ ---------------------------------------------------
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16460923032148
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620423690330
+
+
+ --------------------------
+ OPTIMIZATION STEP: 11
+ --------------------------
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ Total energy: -17.16460068066278
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164600680662783
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16463193011796
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164631930117956
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16461408226613
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164614082266134
+
+
+ *******************************************************************************
+ *** MNBRACK - NUMBER OF ENERGY EVALUATIONS : 3 ***
+ *******************************************************************************
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16460951321670
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620324279014
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ 6 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16463531695820
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620470222584
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 2 Pulay/Diag. 0.50E+00 0.5 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
+
+ 3 Pulay/Diag. 0.50E+00 0.5 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
+
+ 4 Pulay/Diag. 0.50E+00 0.5 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
+
+ 5 Pulay/Diag. 0.50E+00 0.5 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
+
+ Total energy: -17.16459517577734
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476604888
+
+
+ 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
+
+ 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
+
+ 1 Pulay/Diag. 0.50E+00 0.2 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
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16462607059717
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ 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
+
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164620476603673
+
+
+ *******************************************************************************
+ *** 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 = 23.214
+
+ 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 ***
+ *******************************************************************************
+
+ Reevaluating energy at the minimum
+
+ 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
+
+ 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
+
+ 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
+
+ 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
+
+ Total energy: -17.16463477110439
+
+
+ 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
+ !-----------------------------------------------------------------------------!
+
+ ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.164634771104389
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - DBCSR STATISTICS -
+ - -
+ -------------------------------------------------------------------------------
+ COUNTER CPU ACC ACC%
+ number of processed stacks 4732 0 0.0
+ matmuls inhomo. stacks 0 0 0.0
+ matmuls total 8268 0 0.0
+ flops 5 x 4 x 5 312000 0 0.0
+ flops 13 x 4 x 5 405600 0 0.0
+ flops 5 x 4 x 13 405600 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 5 x 4 475800 0 0.0
+ flops 13 x 4 x 13 527280 0 0.0
+ flops 13 x 13 x 4 1072136 0 0.0
+ flops total 4023136 0 0.0
+ marketing flops 5006456
+ -------------------------------------------------------------------------------
+
+ -------------------------------------------------------------------------------
+ ---- MULTIGRID INFO ----
+ -------------------------------------------------------------------------------
+ count for grid 1: 10394 cutoff [a.u.] 100.00
+ count for grid 2: 5544 cutoff [a.u.] 33.33
+ count for grid 3: 1678 cutoff [a.u.] 11.11
+ count for grid 4: 48 cutoff [a.u.] 3.70
+ total gridlevel count : 17664
+
+ -------------------------------------------------------------------------------
+ - -
+ - MESSAGE PASSING PERFORMANCE -
+ - -
+ -------------------------------------------------------------------------------
+
+ ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
+ MP_Group 5 0.000
+ MP_Bcast 699 0.001 4. 4.24
+ MP_Allreduce 10245 0.013 17. 14.07
+ MP_Sync 4 0.000
+ MP_Alltoall 18935 0.012 775. 1263.04
+ MP_Wait 28392 0.007
+ MP_ISend 9464 0.010 1392. 1272.04
+ MP_IRecv 9464 0.005 1392. 2757.46
+ MP_Memory 26832 0.011
+ -------------------------------------------------------------------------------
+
+
+ -------------------------------------------------------------------------------
+ - -
+ - 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 0.006 0.006 381.700 381.700
+ cp_geo_opt 1 2.0 0.000 0.000 381.216 381.216
+ geoopt_cg 1 3.0 0.000 0.000 381.216 381.216
+ cp_cg_main 1 4.0 0.001 0.001 381.216 381.216
+ cp_eval_at 101 8.5 0.006 0.006 381.204 381.204
+ qs_energies_scf 101 10.1 0.003 0.003 365.936 365.936
+ cg_linmin 11 5.0 0.000 0.000 338.994 338.994
+ linmin_gold 11 6.0 0.000 0.000 338.994 338.994
+ scf_env_do_scf 101 11.1 0.006 0.006 322.052 322.052
+ scf_env_do_scf_inner_loop 630 12.2 0.054 0.054 322.046 322.046
+ qs_forces 63 9.3 0.003 0.003 257.125 257.125
+ fft_wrap_pw1pw2 7750 17.1 0.097 0.097 246.838 246.838
+ fft_wrap_pw1pw2_100 3478 17.4 10.389 10.389 230.594 230.594
+ cg_dbrent 11 7.0 0.000 0.000 216.298 216.298
+ cg_deval1d 52 8.0 0.000 0.000 216.297 216.297
+ rebuild_ks_matrix 693 14.0 0.001 0.001 168.958 168.958
+ qs_ks_build_kohn_sham_matrix 693 15.0 0.097 0.097 168.957 168.957
+ fft3d_s 7751 19.1 166.012 166.012 166.049 166.049
+ qs_ks_update_qs_env 630 13.2 0.009 0.009 153.775 153.775
+ cg_mnbrak 11 7.0 0.000 0.000 122.696 122.696
+ cg_eval1d 37 8.0 0.000 0.000 122.696 122.696
+ qs_rho_update_rho 731 13.4 0.004 0.004 121.111 121.111
+ calculate_rho_elec 731 14.4 6.165 6.165 121.106 121.106
+ density_rs2pw 731 15.4 0.022 0.022 113.857 113.857
+ sum_up_and_integrate 693 16.0 1.408 1.408 63.575 63.575
+ gspace_mixing 529 13.3 3.327 3.327 62.932 62.932
+ integrate_v_rspace 693 17.0 2.553 2.553 62.166 62.166
+ potential_pw2rs 693 18.0 0.234 0.234 59.549 59.549
+ qs_vxc_create 693 16.0 0.010 0.010 38.222 38.222
+ xc_vxc_pw_create 693 17.0 4.363 4.363 38.212 38.212
+ pw_scatter_s 4032 19.4 36.123 36.123 36.123 36.123
+ init_scf_run 101 11.1 0.005 0.005 33.979 33.979
+ scf_env_initial_rho_setup 101 12.1 0.002 0.002 33.958 33.958
+ xc_rho_set_and_dset_create 693 18.0 0.016 0.016 33.847 33.847
+ pw_gather_s 3718 18.8 33.134 33.134 33.134 33.134
+ xc_functional_eval 693 19.0 32.441 32.441 32.441 32.441
+ pulay_mixing 529 14.3 25.891 25.891 25.904 25.904
+ mixing_init 101 13.1 17.117 17.117 17.117 17.117
+ wfi_extrapolate 101 13.1 0.008 0.008 16.623 16.623
+ pw_poisson_solve 693 16.0 11.041 11.041 16.383 16.383
+ qs_ks_update_qs_env_forces 63 10.3 0.000 0.000 15.208 15.208
+ fft_wrap_pw1pw2_40 1424 18.6 0.881 0.881 13.280 13.280
+ pw_copy 5544 18.1 11.605 11.605 11.605 11.605
+ qs_energies_init_hamiltonians 101 11.1 0.001 0.001 8.086 8.086
+ qs_env_update_s_mstruct 101 12.1 0.001 0.001 8.015 8.015
+ calculate_rho_core 101 13.1 0.649 0.649 7.979 7.979
+ -------------------------------------------------------------------------------
+
+ **** **** ****** ** PROGRAM ENDED AT 2016-05-26 17:18:30.823
+ ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70
+ ** **** ****** PROGRAM RAN BY lauri
+ ***** ** ** ** ** PROGRAM PROCESS ID 12831
+ **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l
+ ab-base/parsers/cp2k/test/unittests/c
+ p2k_2.6.2/geo_opt/filename
diff --git a/test/unittests/cp2k_2.6.2/run_tests.py b/test/unittests/cp2k_2.6.2/run_tests.py
index c0aa499a9d72be75a80476f0dcfae5b8a3dab127..cd52dfb540e7298aba9d156850a0ccb5e1e291b0 100644
--- a/test/unittests/cp2k_2.6.2/run_tests.py
+++ b/test/unittests/cp2k_2.6.2/run_tests.py
@@ -458,6 +458,46 @@ class TestGeoOpt(unittest.TestCase):
result = self.results["number_of_frames_in_sequence"]
self.assertEqual(result, 7)
+ def test_sampling_method(self):
+ result = self.results["sampling_method"]
+ self.assertEqual(result, "geometry_optimization")
+
+ def test_geometry_optimization_method(self):
+ result = self.results["geometry_optimization_method"]
+ self.assertEqual(result, "conjugate_gradient")
+
+ def test_geometry_optimization_geometry_change(self):
+ result = self.results["geometry_optimization_geometry_change"]
+ expected_result = convert_unit(
+ 0.0010000000,
+ "bohr"
+ )
+ self.assertEqual(result, expected_result)
+
+ def test_geometry_optimization_threshold_force(self):
+ result = self.results["geometry_optimization_threshold_force"]
+ expected_result = convert_unit(
+ 0.0010000000,
+ "bohr^-1*hartree"
+ )
+ self.assertEqual(result, expected_result)
+
+ def test_frame_sequence_potential_energy(self):
+ result = self.results["frame_sequence_potential_energy"]
+ expected_result = convert_unit(
+ np.array([
+ -17.1488237635,
+ -17.1534159246,
+ -17.1941015290,
+ -17.2092321965,
+ -17.2097667733,
+ -17.2097743028,
+ -17.2097743229,
+ ]),
+ "hartree"
+ )
+ self.assertTrue(np.array_equal(result, expected_result))
+
def test_atom_positions(self):
result = self.results["atom_positions"]
expected_start = convert_unit(