diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
index 5f2a581190e54fca12f9e9e97ad2a3c5aef807da..46a922130b17e45f55fb06a18caf8391a5faf3ff 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/commonparser.py
@@ -1,8 +1,10 @@
 import re
 import logging
 import datetime
+import numpy as np
 from nomadcore.baseclasses import CommonParser
 from nomadcore.simple_parser import SimpleMatcher as SM
+from nomadcore.unit_conversion.unit_conversion import convert_unit
 from .inputparser import CPMDInputParser
 logger = logging.getLogger("nomad")
 
@@ -17,6 +19,10 @@ class CPMDCommonParser(CommonParser):
     def __init__(self, parser_context):
         super(CPMDCommonParser, self).__init__(parser_context)
 
+        #=======================================================================
+        # Globally cached values
+        self.cache_service.add("initial_positions")
+
     #===========================================================================
     # Common SimpleMatchers
     def header(self):
@@ -27,13 +33,133 @@ class CPMDCommonParser(CommonParser):
             forwardMatch=True,
             sections=["x_cpmd_section_start_information"],
             subMatchers=[
-                SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
+                SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.eol)),
                 SM( "\s+VERSION (?P<program_version>\d+\.\d+)"),
                 SM( r"\s+\*\*\*  (?P<x_cpmd_compilation_date>[\s\w\-:\d]+)  \*\*\*$"),
-                SM( " THE INPUT FILE IS:\s+(?P<x_cpmd_input_filename>{})".format(self.regexs.regex_eol)),
-                SM( " THIS JOB RUNS ON:\s+(?P<x_cpmd_run_host_name>{})".format(self.regexs.regex_eol)),
-                SM( " THE PROCESS ID IS:\s+(?P<x_cpmd_process_id>{})".format(self.regexs.regex_i)),
-                SM( " THE JOB WAS SUBMITTED BY:\s+(?P<x_cpmd_run_user_name>{})".format(self.regexs.regex_eol)),
+                SM( " THE INPUT FILE IS:\s+(?P<x_cpmd_input_filename>{})".format(self.regexs.eol)),
+                SM( " THIS JOB RUNS ON:\s+(?P<x_cpmd_run_host_name>{})".format(self.regexs.eol)),
+                SM( " THE PROCESS ID IS:\s+(?P<x_cpmd_process_id>{})".format(self.regexs.int)),
+                SM( " THE JOB WAS SUBMITTED BY:\s+(?P<x_cpmd_run_user_name>{})".format(self.regexs.eol)),
+            ]
+        )
+
+    def method(self):
+        """Returns the simplematcher that parses informatio about the method
+        used. Common to all run types.
+        """
+        return SM( "(?: SINGLE POINT DENSITY OPTIMIZATION)|(?: OPTIMIZATION OF IONIC POSITIONS)",
+            subMatchers=[
+                SM( " USING SEED",
+                    forwardMatch=True,
+                    sections=["x_cpmd_section_run_type_information"],
+                    subMatchers=[
+                        SM( " USING SEED\s+{}\s+TO INIT. PSEUDO RANDOM NUMBER GEN.".format(self.regexs.int)),
+                        SM( " PATH TO THE RESTART FILES:\s+{}".format(self.regexs.eol)),
+                        SM( " GRAM-SCHMIDT ORTHOGONALIZATION"),
+                        SM( " MAXIMUM NUMBER OF STEPS:\s+{} STEPS".format(self.regexs.int)),
+                        SM( " MAXIMUM NUMBER OF ITERATIONS FOR SC:\s+(?P<scf_max_iteration>{}) STEPS".format(self.regexs.int)),
+                        SM( " PRINT INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.int)),
+                        SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.int)),
+                        SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} SELF-CONSISTENT STEPS".format(self.regexs.int)),
+                        SM( " NUMBER OF DISTINCT RESTART FILES:\s+{}".format(self.regexs.int)),
+                        SM( " TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR"),
+                        SM( " FICTITIOUS ELECTRON MASS:\s+{}".format(self.regexs.float)),
+                        SM( " TIME STEP FOR ELECTRONS:\s+{}".format(self.regexs.float)),
+                        SM( " TIME STEP FOR IONS:\s+{}".format(self.regexs.float)),
+                        SM( " CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:\s+(?P<scf_threshold_energy_change__hartree>{})".format(self.regexs.float)),
+                        SM( " WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS"),
+                        SM( " THRESHOLD FOR THE WF-HESSIAN IS\s+{}".format(self.regexs.float)),
+                        SM( " MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:\s+{}".format(self.regexs.int)),
+                        SM( " STEPS UNTIL DIIS RESET ON POOR PROGRESS:\s+{}".format(self.regexs.int)),
+                        SM( " FULL ELECTRONIC GRADIENT IS USED".format(self.regexs.int)),
+
+                        SM( " CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:\s+(?P<geometry_optimization_threshold_force__hartree_bohr_1>{})".format(self.regexs.float)),
+                        SM( " GEOMETRY OPTIMIZATION BY (?P<x_cpmd_geo_opt_method>(?:GDIIS/BFGS)|(?:LOW-MEMORY BFGS)|(?:CONJUGATE GRADIENT)|(?:STEEPEST DESCENT))"),
+                        SM( "   SIZE OF GDIIS MATRIX:\s+{}".format(self.regexs.int)),
+                        SM( "GEOMETRY OPTIMIZATION IS SAVED ON FILE {}".format(self.regexs.eol)),
+                        SM( " EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)"),
+
+                        SM( " SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS",
+                            subMatchers=[
+                                SM( "    NUMBER OF SPLINE POINTS:\s+{}".format(self.regexs.int)),
+                            ]
+                        ),
+                    ]
+                ),
+                SM( " EXCHANGE CORRELATION FUNCTIONALS",
+                    sections=["x_cpmd_section_xc_information"],
+                    subMatchers=[
+                        # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.eol)),
+                    ]
+                ),
+            ]
+        )
+
+    def atoms(self):
+        """Returns the simplematcher that parses system information including
+        the atom labels, positions, and pseudopotentials. Common to all run
+        types.
+        """
+        return SM( re.escape(" ***************************** ATOMS ****************************"),
+            forwardMatch=True,
+            subMatchers=[
+                SM( re.escape(" ***************************** ATOMS ****************************"),
+                    sections=["x_cpmd_section_system_information"],
+                    subMatchers=[
+                        SM( "   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL".replace("(", "\(").replace(")", "\)"),
+                            adHoc=self.ad_hoc_atom_information()
+                        ),
+                        SM( " CHARGE:\s+(?P<total_charge>{})".format(self.regexs.int)),
+                    ]
+                ),
+                SM( re.escape("    |    Pseudopotential Report"),
+                    sections=["x_cpmd_section_pseudopotential_information"],
+                ),
+                SM( re.escape(" *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *"),
+                    sections=["x_cpmd_section_atom_kinds"],
+                    subMatchers=[
+                        SM( " \*\s+(?P<x_cpmd_atom_kind_label>{0})\s+(?P<x_cpmd_atom_kind_mass>{1})\s+(?P<x_cpmd_atom_kind_raggio>{1})\s+(?P<x_cpmd_atom_kind_nlcc>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_l>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_type>{0})\s+\*".format(self.regexs.word, self.regexs.float),
+                            sections=["x_cpmd_section_atom_kind"],
+                            repeats=True,
+                        ),
+                    ]
+                ),
+            ]
+        )
+
+    def cell(self):
+        """Returns the simplematcher that parser the cell information. Common to all run types.
+        """
+        return SM( re.escape(" ************************** SUPERCELL ***************************"),
+            sections=["x_cpmd_section_supercell"],
+            subMatchers=[
+                SM( " SYMMETRY:\s+(?P<x_cpmd_cell_symmetry>{})".format(self.regexs.eol)),
+                SM( " LATTICE CONSTANT\(a\.u\.\):\s+(?P<x_cpmd_cell_lattice_constant>{})".format(self.regexs.float)),
+                SM( " CELL DIMENSION:\s+(?P<x_cpmd_cell_dimension>{})".format(self.regexs.eol)),
+                SM( " VOLUME\(OMEGA IN BOHR\^3\):\s+(?P<x_cpmd_cell_volume>{})".format(self.regexs.float)),
+                SM( " LATTICE VECTOR A1\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A1>{})".format(self.regexs.eol)),
+                SM( " LATTICE VECTOR A2\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A2>{})".format(self.regexs.eol)),
+                SM( " LATTICE VECTOR A3\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A3>{})".format(self.regexs.eol)),
+                SM( " RECIP\. LAT\. VEC\. B1\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B1>{})".format(self.regexs.eol)),
+                SM( " RECIP\. LAT\. VEC\. B2\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B2>{})".format(self.regexs.eol)),
+                SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.eol)),
+                SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.eol)),
+                SM( " REAL SPACE MESH:\s+(?P<x_cpmd_real_space_mesh>{})".format(self.regexs.eol)),
+                SM( " WAVEFUNCTION CUTOFF\(RYDBERG\):\s+(?P<x_cpmd_wave_function_cutoff>{})".format(self.regexs.float)),
+                SM( " DENSITY CUTOFF\(RYDBERG\):          \(DUAL= 4\.00\)\s+(?P<x_cpmd_density_cutoff>{})".format(self.regexs.float)),
+                SM( " NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_wave_function>{})".format(self.regexs.int)),
+                SM( " NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_density>{})".format(self.regexs.int)),
+            ]
+        )
+
+    def initialization(self):
+        """Returns the simplematcher that parser the atom initialization
+        information. Common to all run types.
+        """
+        return SM(" GENERATE ATOMIC BASIS SET",
+            forwardMatch=True,
+            sections=["x_cpmd_section_wave_function_initialization"],
+            subMatchers=[
             ]
         )
 
@@ -53,7 +179,7 @@ class CPMDCommonParser(CommonParser):
                     forwardMatch=True,
                     sections=["x_cpmd_section_end_information"],
                     subMatchers=[
-                        # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
+                        # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.eol)),
                     ]
                 )
             ]
@@ -72,6 +198,15 @@ class CPMDCommonParser(CommonParser):
         backend.addValue("mapping_section_method_basis_set_cell_associated", 0)
         backend.closeSection("section_method_basis_set", basis_id)
 
+    def onClose_x_cpmd_section_atom_kind(self, backend, gIndex, section):
+        # Atomic kinds
+        label = section.get_latest_value("x_cpmd_atom_kind_label")
+        number = self.get_atom_number(label)
+        id_kind = backend.openSection("section_method_atom_kind")
+        backend.addValue("method_atom_kind_atom_number", number)
+        backend.addValue("method_atom_kind_label", label)
+        backend.closeSection("section_method_atom_kind", id_kind)
+
     def onClose_x_cpmd_section_start_information(self, backend, gIndex, section):
         # Starting date and time
         start_datetime = section.get_latest_value("x_cpmd_start_datetime")
@@ -89,7 +224,119 @@ class CPMDCommonParser(CommonParser):
             logger.warning("The input file for the calculation could not be found.")
 
         # Compilation date
-        date = section.get_latest_value("x_cpmd_compilation_date")
+        # date = section.get_latest_value("x_cpmd_compilation_date")
+
+    def onClose_x_cpmd_section_supercell(self, backend, gIndex, section):
+        # Simulation cell
+        A1 = section.get_latest_value("x_cpmd_lattice_vector_A1")
+        A2 = section.get_latest_value("x_cpmd_lattice_vector_A2")
+        A3 = section.get_latest_value("x_cpmd_lattice_vector_A3")
+        A1_array = self.vector_from_string(A1)
+        A2_array = self.vector_from_string(A2)
+        A3_array = self.vector_from_string(A3)
+        cell = np.vstack((A1_array, A2_array, A3_array))
+        backend.addArrayValues("simulation_cell", cell, unit="bohr")
+
+        # Plane wave basis
+        cutoff = section.get_latest_value("x_cpmd_wave_function_cutoff")
+        si_cutoff = convert_unit(cutoff, "rydberg")
+        basis_id = backend.openSection("section_basis_set_cell_dependent")
+        backend.addValue("basis_set_cell_dependent_kind", "plane_waves")
+        backend.addValue("basis_set_cell_dependent_name", "PW_{}".format(cutoff))
+        backend.addValue("basis_set_planewave_cutoff", si_cutoff)
+        backend.closeSection("section_basis_set_cell_dependent", basis_id)
+
+    def onClose_x_cpmd_section_run_type_information(self, backend, gIndex, section):
+        geo_opt_method = section.get_latest_value("x_cpmd_geo_opt_method")
+        geo_opt_method_mapping = {
+            "GDIIS/BFGS": "bfgs",
+            "LOW-MEMORY BFGS": "bfgs",
+            "CONJUGATE GRADIENT": "conjugate_gradient",
+            "STEEPEST DESCENT": "steepest_descent",
+        }
+        geo_opt_method = geo_opt_method_mapping.get(geo_opt_method)
+        if geo_opt_method is not None:
+            backend.addValue("geometry_optimization_method", "bfgs")
+
+    #===========================================================================
+    # adHoc functions
+    def ad_hoc_atom_information(self):
+        """Parses the atom labels and coordinates.
+        """
+        def wrapper(parser):
+            # Define the regex that extracts the information
+            regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({0})".format(self.regexs.int, self.regexs.word, self.regexs.float)
+            regex_compiled = re.compile(regex_string)
+
+            match = True
+            coordinates = []
+            labels = []
+
+            while match:
+                line = parser.fIn.readline()
+                result = regex_compiled.match(line)
+
+                if result:
+                    match = True
+                    label = result.groups()[1]
+                    labels.append(label)
+                    coordinate = [float(x) for x in result.groups()[2:5]]
+                    coordinates.append(coordinate)
+                else:
+                    match = False
+
+            coordinates = np.array(coordinates)
+            labels = np.array(labels)
+
+            # If anything found, push the results to the correct section
+            if len(coordinates) != 0:
+                self.cache_service["initial_positions"] = coordinates
+                # parser.backend.addArrayValues("atom_positions", coordinates, unit="bohr")
+                parser.backend.addArrayValues("atom_labels", labels)
+                parser.backend.addValue("number_of_atoms", coordinates.shape[0])
+
+        return wrapper
+
+    def ad_hoc_positions_forces(self, coord_metaname, force_metaname, coord_unit, force_unit):
+        """Parses multiple lines with atom coordinates and forces.
+        """
+        def wrapper(parser):
+            # Define the regex that extracts the information
+            regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.int, self.regexs.word, self.regexs.float)
+            regex_compiled = re.compile(regex_string)
+
+            match = True
+            coordinates = []
+            forces = []
+
+            while match:
+                line = parser.fIn.readline()
+                result = regex_compiled.match(line)
+                # print(line)
+
+                if result:
+                    match = True
+                    coordinate = [float(x) for x in result.groups()[2:5]]
+                    force = [float(x) for x in result.groups()[5:8]]
+                    coordinates.append(coordinate)
+                    forces.append(force)
+                else:
+                    match = False
+
+            coordinates = np.array(coordinates)
+            forces = -np.array(forces)
+
+            # If anything found, push the results to the correct section
+            if len(coordinates) == len(forces) and len(coordinates) != 0:
+                parser.backend.addArrayValues(coord_metaname, coordinates, unit=coord_unit)
+                parser.backend.addArrayValues(force_metaname, forces, unit=force_unit)
+
+        return wrapper
+
+    def debug(self):
+        def wrapper(parser):
+            print("DEBUG")
+        return wrapper
 
     #===========================================================================
     # Misc. functions
@@ -122,3 +369,50 @@ class CPMDCommonParser(CommonParser):
 
         wall_time = hour*3600+minute*60+second+0.001*msec
         return date_timestamp, wall_time
+
+    def get_atom_number(self, symbol):
+        """ Returns the atomic number when given the atomic symbol.
+
+        Args:
+            symbol: atomic symbol as string
+
+        Returns:
+            The atomic number (number of protons) for the given symbol.
+        """
+        chemical_symbols = [
+            'X',  'H',  'He', 'Li', 'Be',
+            'B',  'C',  'N',  'O',  'F',
+            'Ne', 'Na', 'Mg', 'Al', 'Si',
+            'P',  'S',  'Cl', 'Ar', 'K',
+            'Ca', 'Sc', 'Ti', 'V',  'Cr',
+            'Mn', 'Fe', 'Co', 'Ni', 'Cu',
+            'Zn', 'Ga', 'Ge', 'As', 'Se',
+            'Br', 'Kr', 'Rb', 'Sr', 'Y',
+            'Zr', 'Nb', 'Mo', 'Tc', 'Ru',
+            'Rh', 'Pd', 'Ag', 'Cd', 'In',
+            'Sn', 'Sb', 'Te', 'I',  'Xe',
+            'Cs', 'Ba', 'La', 'Ce', 'Pr',
+            'Nd', 'Pm', 'Sm', 'Eu', 'Gd',
+            'Tb', 'Dy', 'Ho', 'Er', 'Tm',
+            'Yb', 'Lu', 'Hf', 'Ta', 'W',
+            'Re', 'Os', 'Ir', 'Pt', 'Au',
+            'Hg', 'Tl', 'Pb', 'Bi', 'Po',
+            'At', 'Rn', 'Fr', 'Ra', 'Ac',
+            'Th', 'Pa', 'U',  'Np', 'Pu',
+            'Am', 'Cm', 'Bk', 'Cf', 'Es',
+            'Fm', 'Md', 'No', 'Lr'
+        ]
+
+        atom_numbers = {}
+        for Z, name in enumerate(chemical_symbols):
+            atom_numbers[name] = Z
+
+        return atom_numbers[symbol]
+
+    def vector_from_string(self, vectorstr):
+        """Returns a numpy array from a string comprising of floating
+        point numbers.
+        """
+        vectorstr = vectorstr.strip().split()
+        vec_array = np.array([float(x) for x in vectorstr])
+        return vec_array
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
index e69de29bb2d1d6434b8b29ae775ad8c2e48c5391..75b7d0f154d42c13244ef6d005bc403c54613a08 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/geooptparser.py
@@ -0,0 +1,133 @@
+from __future__ import absolute_import
+from nomadcore.simple_parser import SimpleMatcher as SM
+from nomadcore.baseclasses import MainHierarchicalParser
+# from nomadcore.unit_conversion.unit_conversion import convert_unit
+# from nomadcore.caching_backend import CachingLevel
+import numpy as np
+from .commonparser import CPMDCommonParser
+import re
+import logging
+LOGGER = logging.getLogger("nomad")
+
+
+#===============================================================================
+class CPMDGeoOptParser(MainHierarchicalParser):
+    """The main parser class that is called for all run types. Parses the CPMD
+    output file.
+    """
+    def __init__(self, file_path, parser_context):
+        """
+        """
+        super(CPMDGeoOptParser, self).__init__(file_path, parser_context)
+        self.setup_common_matcher(CPMDCommonParser(parser_context))
+        self.n_frames = 0
+        self.sampling_method_gid = None
+        self.frame_refs = []
+        self.energies = []
+
+        #=======================================================================
+        # Cache levels
+        # self.caching_levels.update({
+            # 'section_run': CachingLevel.ForwardAndCache,
+        # })
+
+        #=======================================================================
+        # Main structure
+        self.root_matcher = SM("",
+            forwardMatch=True,
+            sections=['section_run', "section_frame_sequence", "section_sampling_method", "section_system", "section_method"],
+            subMatchers=[
+                self.cm.header(),
+                self.cm.method(),
+                self.cm.atoms(),
+                self.cm.cell(),
+                self.cm.initialization(),
+                SM( " INITIALIZE EMPIRICAL HESSIAN",
+                    sections=["x_cpmd_section_geo_opt_initialization"],
+                    subMatchers=[
+                        SM("                           <<<<< ASSUMED BONDS >>>>>"),
+                        SM("\s+{0}\s+<-->\s+{0}".format(self.regexs.int),
+                            repeats=True
+                        ),
+                        SM(" TOTAL NUMBER OF MOLECULAR STRUCTURES:\s+(?P<x_cpmd_total_number_of_molecular_structures>{})".format(self.regexs.int)),
+                        SM(re.escape("   ATOM          COORDINATES            GRADIENTS (-FORCES)"),
+                            adHoc=self.cm.ad_hoc_positions_forces("x_cpmd_initialized_positions", "x_cpmd_initialized_forces", "bohr", "hartree/bohr"),
+                        ),
+                        SM(" CPU TIME FOR INITIALIZATION\s+(?P<x_cpmd_geo_opt_initialization_time>{}) SECONDS".format(self.regexs.float)),
+                    ]
+                ),
+                SM( re.escape(" =                  GEOMETRY OPTIMIZATION                       ="),
+                    endReStr=re.escape(" =              END OF GEOMETRY OPTIMIZATION                    ="),
+                    subMatchers=[
+                        SM(" NFI      GEMAX       CNORM           ETOT        DETOT      TCPU"),
+                        SM(" EWALD\| SUM IN REAL SPACE OVER"),
+                        SM("\s+{0}\s+{1}\s+{1}\s+{1}\s+{1}\s+{1}".format(self.regexs.int, self.regexs.float),
+                            forwardMatch=True,
+                            endReStr=re.escape(" *** CNSTR="),
+                            repeats=True,
+                            sections=["section_single_configuration_calculation", "x_cpmd_section_geo_opt_step"],
+                            subMatchers=[
+                                SM( "\s+(?P<x_cpmd_geo_opt_scf_nfi>{0})\s+(?P<x_cpmd_geo_opt_scf_gemax>{1})\s+(?P<x_cpmd_geo_opt_scf_cnorm>{1})\s+(?P<x_cpmd_geo_opt_scf_etot__hartree>{1})\s+(?P<x_cpmd_geo_opt_scf_detot__hartree>{1})\s+(?P<x_cpmd_geo_opt_scf_tcpu__s>{1})".format(self.regexs.int, self.regexs.float),
+                                    sections=["x_cpmd_section_geo_opt_scf_iteration"],
+                                    repeats=True,
+                                ),
+                                SM(" RESTART INFORMATION WRITTEN ON FILE\s+{}".format(self.regexs.eol)),
+                                SM( re.escape("   ATOM          COORDINATES            GRADIENTS (-FORCES)"),
+                                    adHoc=self.cm.ad_hoc_positions_forces("x_cpmd_geo_opt_step_positions", "x_cpmd_geo_opt_step_forces", "bohr", "hartree/bohr"),
+                                ),
+                                SM(" *** TOTAL STEP NR\.\s+(?P<x_cpmd_geo_opt_step_total_number_of_scf_steps>{0})\s+GEOMETRY STEP NR\.\s+(?P<x_cpmd_geo_opt_step_number>{0})  ***".replace("*", "\*").format(self.regexs.int)),
+                                SM(" *** GNMAX=\s+(?P<x_cpmd_geo_opt_step_gnmax>{0})(?:\s+\[{0}\])?\s+ETOT=\s+(?P<x_cpmd_geo_opt_step_etot__hartree>{0})  ***".replace("*", "\*").format(self.regexs.float)),
+                                SM(" *** GNORM=\s+(?P<x_cpmd_geo_opt_step_gnorm>{0})\s+DETOT=\s+(?P<x_cpmd_geo_opt_step_detot>{0})  ***".replace("*", "\*").format(self.regexs.float)),
+                                SM(" *** CNSTR=\s+(?P<x_cpmd_geo_opt_step_cnstr>{0})\s+TCPU=\s+(?P<x_cpmd_geo_opt_step_tcpu>{0})  ***".replace("*", "\*").format(self.regexs.float)),
+                            ]
+                        ),
+                    ]
+                ),
+                self.cm.footer(),
+            ]
+        )
+
+    #=======================================================================
+    # onClose triggers
+    def onClose_x_cpmd_section_geo_opt_scf_iteration(self, backend, gIndex, section):
+        # SCF step energy and energy change
+        scf_id = backend.openSection("section_scf_iteration")
+        energy = section.get_latest_value("x_cpmd_geo_opt_scf_etot")
+        backend.addValue("energy_total_scf_iteration", energy)
+        denergy = section.get_latest_value("x_cpmd_geo_opt_scf_detot")
+        backend.addValue("energy_change_scf_iteration", denergy)
+        backend.closeSection("section_scf_iteration", scf_id)
+
+    def onClose_x_cpmd_section_geo_opt_step(self, backend, gIndex, section):
+        total_energy = section.get_latest_value("x_cpmd_geo_opt_step_etot")
+        if total_energy:
+            backend.addValue("energy_total", total_energy)
+            self.energies.append(total_energy)
+        forces = section.get_latest_value("x_cpmd_geo_opt_step_forces")
+        backend.addArrayValues("atom_forces", forces)
+        positions = section.get_latest_value("x_cpmd_geo_opt_step_positions")
+        backend.addArrayValues("atom_positions", positions)
+        self.n_frames += 1
+
+    def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
+        # For single point calculations there is only one method and system.
+        backend.addValue("single_configuration_calculation_to_system_ref", 0)
+        backend.addValue("single_configuration_to_calculation_method_ref", 0)
+        self.frame_refs.append(gIndex)
+
+    def onClose_section_frame_sequence(self, backend, gIndex, section):
+        backend.addValue("number_of_frames_in_sequence", self.n_frames)
+        if self.sampling_method_gid is not None:
+            backend.addValue("frame_sequence_to_sampling_ref", self.sampling_method_gid)
+        if self.frame_refs:
+            backend.addArrayValues("frame_sequence_local_frames_ref", np.array(self.frame_refs))
+        if self.energies:
+            backend.addArrayValues("frame_sequence_potential_energy", np.array(self.energies))
+
+    def onClose_section_sampling_method(self, backend, gIndex, section):
+        # For single point calculations there is only one method and system.
+        self.sampling_method_gid = gIndex
+        backend.addValue("sampling_method", "geometry_optimization")
+
+    #=======================================================================
+    # adHoc
diff --git a/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py b/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py
index 1c56120418395a20aea823ab84910087055634af..829f6f3e674364e6bb1d0fce2297e882269de869 100644
--- a/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py
+++ b/parser/parser-cpmd/cpmdparser/versions/cpmd41/singlepointparser.py
@@ -1,13 +1,12 @@
 from __future__ import absolute_import
 from nomadcore.simple_parser import SimpleMatcher as SM
 from nomadcore.baseclasses import MainHierarchicalParser
-from nomadcore.unit_conversion.unit_conversion import convert_unit
-from nomadcore.caching_backend import CachingLevel
+# from nomadcore.caching_backend import CachingLevel
 from .commonparser import CPMDCommonParser
 import re
 import logging
 import numpy as np
-logger = logging.getLogger("nomad")
+LOGGER = logging.getLogger("nomad")
 
 
 #===============================================================================
@@ -35,92 +34,14 @@ class CPMDSinglePointParser(MainHierarchicalParser):
             sections=['section_run', "section_single_configuration_calculation", "section_system", "section_method"],
             subMatchers=[
                 self.cm.header(),
-                SM( " SINGLE POINT DENSITY OPTIMIZATION",
-                    sections=["x_cpmd_section_run_type_information"],
-                    subMatchers=[
-                        SM( " USING SEED\s+{}\s+TO INIT. PSEUDO RANDOM NUMBER GEN.".format(self.regexs.regex_i)),
-                        SM( " PATH TO THE RESTART FILES:\s+{}".format(self.regexs.regex_eol)),
-                        SM( " GRAM-SCHMIDT ORTHOGONALIZATION"),
-                        SM( " MAXIMUM NUMBER OF STEPS:\s+{} STEPS".format(self.regexs.regex_i)),
-                        SM( " MAXIMUM NUMBER OF ITERATIONS FOR SC:\s+(?P<scf_max_iteration>{}) STEPS".format(self.regexs.regex_i)),
-                        SM( " PRINT INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.regex_i)),
-                        SM( " STORE INTERMEDIATE RESULTS EVERY\s+{} STEPS".format(self.regexs.regex_i)),
-                        SM( " NUMBER OF DISTINCT RESTART FILES:\s+{}".format(self.regexs.regex_i)),
-                        SM( " TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR"),
-                        SM( " FICTITIOUS ELECTRON MASS:\s+{}".format(self.regexs.regex_f)),
-                        SM( " TIME STEP FOR ELECTRONS:\s+{}".format(self.regexs.regex_f)),
-                        SM( " TIME STEP FOR IONS:\s+{}".format(self.regexs.regex_f)),
-                        SM( " CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:\s+(?P<scf_threshold_energy_change__hartree>{})".format(self.regexs.regex_f)),
-                        SM( " WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS"),
-                        SM( " THRESHOLD FOR THE WF-HESSIAN IS\s+{}".format(self.regexs.regex_f)),
-                        SM( " MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:\s+{}".format(self.regexs.regex_i)),
-                        SM( " STEPS UNTIL DIIS RESET ON POOR PROGRESS:\s+{}".format(self.regexs.regex_i)),
-                        SM( " FULL ELECTRONIC GRADIENT IS USED".format(self.regexs.regex_i)),
-                        SM( " SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS",
-                            subMatchers=[
-                                SM( "    NUMBER OF SPLINE POINTS:\s+{}".format(self.regexs.regex_i)),
-                            ]
-                        ),
-                    ]
-                ),
-                SM( " EXCHANGE CORRELATION FUNCTIONALS",
-                    sections=["x_cpmd_section_xc_information"],
-                    subMatchers=[
-                        # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
-                    ]
-                ),
-                SM( re.escape(" ***************************** ATOMS ****************************"),
-                    sections=["x_cpmd_section_system_information"],
-                    subMatchers=[
-                        SM( "   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL".replace("(", "\(").replace(")", "\)"),
-                            adHoc=self.ad_hoc_atom_information()
-                        ),
-                        SM( " CHARGE:\s+(?P<total_charge>{})".format(self.regexs.regex_i)),
-                    ]
-                ),
-                SM( re.escape("    |    Pseudopotential Report"),
-                    sections=["x_cpmd_section_pseudopotential_information"],
-                ),
-                SM( re.escape(" *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *"),
-                    sections=["x_cpmd_section_atom_kinds"],
-                    subMatchers=[
-                        SM( " \*\s+(?P<x_cpmd_atom_kind_label>{0})\s+(?P<x_cpmd_atom_kind_mass>{1})\s+(?P<x_cpmd_atom_kind_raggio>{1})\s+(?P<x_cpmd_atom_kind_nlcc>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_l>{0})\s+(?P<x_cpmd_atom_kind_pseudopotential_type>{0})\s+\*".format(self.regexs.regex_word, self.regexs.regex_f),
-                            sections=["x_cpmd_section_atom_kind"],
-                            repeats=True,
-                        ),
-                    ]
-                ),
-                SM( re.escape(" ************************** SUPERCELL ***************************"),
-                    sections=["x_cpmd_section_supercell"],
-                    subMatchers=[
-                        SM( " SYMMETRY:\s+(?P<x_cpmd_cell_symmetry>{})".format(self.regexs.regex_eol)),
-                        SM( " LATTICE CONSTANT\(a\.u\.\):\s+(?P<x_cpmd_cell_lattice_constant>{})".format(self.regexs.regex_f)),
-                        SM( " CELL DIMENSION:\s+(?P<x_cpmd_cell_dimension>{})".format(self.regexs.regex_eol)),
-                        SM( " VOLUME\(OMEGA IN BOHR\^3\):\s+(?P<x_cpmd_cell_volume>{})".format(self.regexs.regex_f)),
-                        SM( " LATTICE VECTOR A1\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A1>{})".format(self.regexs.regex_eol)),
-                        SM( " LATTICE VECTOR A2\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A2>{})".format(self.regexs.regex_eol)),
-                        SM( " LATTICE VECTOR A3\(BOHR\):\s+(?P<x_cpmd_lattice_vector_A3>{})".format(self.regexs.regex_eol)),
-                        SM( " RECIP\. LAT\. VEC\. B1\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B1>{})".format(self.regexs.regex_eol)),
-                        SM( " RECIP\. LAT\. VEC\. B2\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B2>{})".format(self.regexs.regex_eol)),
-                        SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.regex_eol)),
-                        SM( " RECIP\. LAT\. VEC\. B3\(2Pi/BOHR\):\s+(?P<x_cpmd_reciprocal_lattice_vector_B3>{})".format(self.regexs.regex_eol)),
-                        SM( " REAL SPACE MESH:\s+(?P<x_cpmd_real_space_mesh>{})".format(self.regexs.regex_eol)),
-                        SM( " WAVEFUNCTION CUTOFF\(RYDBERG\):\s+(?P<x_cpmd_wave_function_cutoff>{})".format(self.regexs.regex_f)),
-                        SM( " DENSITY CUTOFF\(RYDBERG\):          \(DUAL= 4\.00\)\s+(?P<x_cpmd_density_cutoff>{})".format(self.regexs.regex_f)),
-                        SM( " NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_wave_function>{})".format(self.regexs.regex_i)),
-                        SM( " NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:\s+(?P<x_cpmd_number_of_planewaves_density>{})".format(self.regexs.regex_i)),
-                    ]
-                ),
-                SM( " GENERATE ATOMIC BASIS SET",
-                    sections=["x_cpmd_section_wave_function_initialization"],
-                    subMatchers=[
-                        # SM( " PROGRAM CPMD STARTED AT: (?P<x_cpmd_start_datetime>{})".format(self.regexs.regex_eol)),
-                    ]
-                ),
+                self.cm.method(),
+                self.cm.atoms(),
+                self.cm.cell(),
+                self.cm.initialization(),
                 SM( " NFI      GEMAX       CNORM           ETOT        DETOT      TCPU",
                     sections=["x_cpmd_section_scf"],
                     subMatchers=[
-                        SM( "\s+(?P<x_cpmd_scf_nfi>{0})\s+(?P<x_cpmd_scf_gemax>{1})\s+(?P<x_cpmd_scf_cnorm>{1})\s+(?P<x_cpmd_scf_etot__hartree>{1})\s+(?P<x_cpmd_scf_detot__hartree>{1})\s+(?P<x_cpmd_scf_tcpu__s>{1})".format(self.regexs.regex_i, self.regexs.regex_f),
+                        SM( "\s+(?P<x_cpmd_scf_nfi>{0})\s+(?P<x_cpmd_scf_gemax>{1})\s+(?P<x_cpmd_scf_cnorm>{1})\s+(?P<x_cpmd_scf_etot__hartree>{1})\s+(?P<x_cpmd_scf_detot__hartree>{1})\s+(?P<x_cpmd_scf_tcpu__s>{1})".format(self.regexs.int, self.regexs.float),
                             sections=["x_cpmd_section_scf_iteration"],
                             repeats=True,
                         ),
@@ -132,9 +53,9 @@ class CPMDSinglePointParser(MainHierarchicalParser):
                         SM( "   ATOM          COORDINATES            GRADIENTS \(-FORCES\)",
                             adHoc=self.ad_hoc_atom_forces(),
                         ),
-                        SM( " \(K\+E1\+L\+N\+X\)           TOTAL ENERGY =\s+(?P<energy_total__hartree>{}) A\.U\.".format(self.regexs.regex_f)),
-                        SM( " \(E1=A-S\+R\)     ELECTROSTATIC ENERGY =\s+(?P<energy_electrostatic__hartree>{}) A\.U\.".format(self.regexs.regex_f)),
-                        SM( " \(X\)     EXCHANGE-CORRELATION ENERGY =\s+(?P<energy_XC_potential__hartree>{}) A\.U\.".format(self.regexs.regex_f)),
+                        SM( " \(K\+E1\+L\+N\+X\)           TOTAL ENERGY =\s+(?P<energy_total__hartree>{}) A\.U\.".format(self.regexs.float)),
+                        SM( " \(E1=A-S\+R\)     ELECTROSTATIC ENERGY =\s+(?P<energy_electrostatic__hartree>{}) A\.U\.".format(self.regexs.float)),
+                        SM( " \(X\)     EXCHANGE-CORRELATION ENERGY =\s+(?P<energy_XC_potential__hartree>{}) A\.U\.".format(self.regexs.float)),
                     ]
                 ),
                 self.cm.footer(),
@@ -143,27 +64,6 @@ class CPMDSinglePointParser(MainHierarchicalParser):
 
     #=======================================================================
     # onClose triggers
-
-    def onClose_x_cpmd_section_supercell(self, backend, gIndex, section):
-        # Simulation cell
-        A1 = section.get_latest_value("x_cpmd_lattice_vector_A1")
-        A2 = section.get_latest_value("x_cpmd_lattice_vector_A2")
-        A3 = section.get_latest_value("x_cpmd_lattice_vector_A3")
-        A1_array = self.vector_from_string(A1)
-        A2_array = self.vector_from_string(A2)
-        A3_array = self.vector_from_string(A3)
-        cell = np.vstack((A1_array, A2_array, A3_array))
-        backend.addArrayValues("simulation_cell", cell, unit="bohr")
-
-        # Plane wave basis
-        cutoff = section.get_latest_value("x_cpmd_wave_function_cutoff")
-        si_cutoff = convert_unit(cutoff, "rydberg")
-        basis_id = backend.openSection("section_basis_set_cell_dependent")
-        backend.addValue("basis_set_cell_dependent_kind", "plane_waves")
-        backend.addValue("basis_set_cell_dependent_name", "PW_{}".format(cutoff))
-        backend.addValue("basis_set_planewave_cutoff", si_cutoff)
-        backend.closeSection("section_basis_set_cell_dependent", basis_id)
-
     def onClose_x_cpmd_section_scf_iteration(self, backend, gIndex, section):
         # SCF step energy and energy change
         scf_id = backend.openSection("section_scf_iteration")
@@ -177,69 +77,23 @@ class CPMDSinglePointParser(MainHierarchicalParser):
     def onClose_x_cpmd_section_scf(self, backend, gIndex, section):
         backend.addValue("number_of_scf_iterations", self.n_scf_iterations)
 
-    def onClose_x_cpmd_section_atom_kind(self, backend, gIndex, section):
-        # Atomic kinds
-        label = section.get_latest_value("x_cpmd_atom_kind_label")
-        number = self.get_atom_number(label)
-        id_kind = backend.openSection("section_method_atom_kind")
-        backend.addValue("method_atom_kind_atom_number", number)
-        backend.addValue("method_atom_kind_label", label)
-        backend.closeSection("section_method_atom_kind", id_kind)
-
     def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
         # For single point calculations there is only one method and system.
         backend.addValue("single_configuration_calculation_to_system_ref", 0)
         backend.addValue("single_configuration_to_calculation_method_ref", 0)
 
+    def onClose_section_system(self, backend, gIndex, section):
+        self.cache_service.addArrayValues("atom_positions", "initial_positions", unit="bohr")
+
     #=======================================================================
     # adHoc
-    def debug(self):
-        def wrapper(parser):
-            print("DEBUG")
-        return wrapper
-
-    def ad_hoc_atom_information(self):
-        """Parses the atom labels and coordinates.
-        """
-        def wrapper(parser):
-            # Define the regex that extracts the information
-            regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({0})".format(self.regexs.regex_i, self.regexs.regex_word, self.regexs.regex_f)
-            regex_compiled = re.compile(regex_string)
-
-            match = True
-            coordinates = []
-            labels = []
-
-            while match:
-                line = parser.fIn.readline()
-                result = regex_compiled.match(line)
-
-                if result:
-                    match = True
-                    label = result.groups()[1]
-                    labels.append(label)
-                    coordinate = [float(x) for x in result.groups()[2:5]]
-                    coordinates.append(coordinate)
-                else:
-                    match = False
-
-            coordinates = np.array(coordinates)
-            labels = np.array(labels)
-
-            # If anything found, push the results to the correct section
-            if len(coordinates) != 0:
-                parser.backend.addArrayValues("atom_positions", coordinates, unit="bohr")
-                parser.backend.addArrayValues("atom_labels", labels)
-                parser.backend.addValue("number_of_atoms", coordinates.shape[0])
-
-        return wrapper
 
     def ad_hoc_atom_forces(self):
         """Parses the atomic forces from the final results.
         """
         def wrapper(parser):
             # Define the regex that extracts the information
-            regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.regex_i, self.regexs.regex_word, self.regexs.regex_f)
+            regex_string = r"\s+({0})\s+({1})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})\s+({2})".format(self.regexs.int, self.regexs.word, self.regexs.float)
             regex_compiled = re.compile(regex_string)
 
             match = True
@@ -266,49 +120,3 @@ class CPMDSinglePointParser(MainHierarchicalParser):
 
     #=======================================================================
     # Misc. functions
-    def vector_from_string(self, vectorstr):
-        """Returns a numpy array from a string comprising of floating
-        point numbers.
-        """
-        vectorstr = vectorstr.strip().split()
-        vec_array = np.array([float(x) for x in vectorstr])
-        return vec_array
-
-    def get_atom_number(self, symbol):
-        """ Returns the atomic number when given the atomic symbol.
-
-        Args:
-            symbol: atomic symbol as string
-
-        Returns:
-            The atomic number (number of protons) for the given symbol.
-        """
-        chemical_symbols = [
-            'X',  'H',  'He', 'Li', 'Be',
-            'B',  'C',  'N',  'O',  'F',
-            'Ne', 'Na', 'Mg', 'Al', 'Si',
-            'P',  'S',  'Cl', 'Ar', 'K',
-            'Ca', 'Sc', 'Ti', 'V',  'Cr',
-            'Mn', 'Fe', 'Co', 'Ni', 'Cu',
-            'Zn', 'Ga', 'Ge', 'As', 'Se',
-            'Br', 'Kr', 'Rb', 'Sr', 'Y',
-            'Zr', 'Nb', 'Mo', 'Tc', 'Ru',
-            'Rh', 'Pd', 'Ag', 'Cd', 'In',
-            'Sn', 'Sb', 'Te', 'I',  'Xe',
-            'Cs', 'Ba', 'La', 'Ce', 'Pr',
-            'Nd', 'Pm', 'Sm', 'Eu', 'Gd',
-            'Tb', 'Dy', 'Ho', 'Er', 'Tm',
-            'Yb', 'Lu', 'Hf', 'Ta', 'W',
-            'Re', 'Os', 'Ir', 'Pt', 'Au',
-            'Hg', 'Tl', 'Pb', 'Bi', 'Po',
-            'At', 'Rn', 'Fr', 'Ra', 'Ac',
-            'Th', 'Pa', 'U',  'Np', 'Pu',
-            'Am', 'Cm', 'Bk', 'Cf', 'Es',
-            'Fm', 'Md', 'No', 'Lr'
-        ]
-
-        atom_numbers = {}
-        for Z, name in enumerate(chemical_symbols):
-            atom_numbers[name] = Z
-
-        return atom_numbers[symbol]
diff --git a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
index 668e64df8cf3e1daf5d6fde676fd2885092db817..f08a7c5ba9b05fbbc97f385628d4b3d005dac24c 100644
--- a/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
+++ b/src/test/scala/eu/nomad_lab/parsers/CpmdParserSpec.scala
@@ -12,4 +12,7 @@ object CpmdParserSpec extends Specification {
   "test energy_force with json" >> {
     ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/single_point/output.out", "json") must_== ParseResult.ParseSuccess
   }
+  "test energy_force with json" >> {
+    ParserRun.parse(CpmdParser, "parsers/cpmd/test/examples/geo_opt/output.out", "json") must_== ParseResult.ParseSuccess
+  }
 }
diff --git a/test/unittests/cpmd_4.1/geo_opt/GEOMETRY b/test/examples/geo_opt/GEOMETRY
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/GEOMETRY
rename to test/examples/geo_opt/GEOMETRY
diff --git a/test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz b/test/examples/geo_opt/GEOMETRY.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/GEOMETRY.xyz
rename to test/examples/geo_opt/GEOMETRY.xyz
diff --git a/test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz b/test/examples/geo_opt/GEO_OPT.xyz
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/GEO_OPT.xyz
rename to test/examples/geo_opt/GEO_OPT.xyz
diff --git a/test/unittests/cpmd_4.1/geo_opt/HESSIAN b/test/examples/geo_opt/HESSIAN
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/HESSIAN
rename to test/examples/geo_opt/HESSIAN
diff --git a/test/unittests/cpmd_4.1/geo_opt/LATEST b/test/examples/geo_opt/LATEST
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/LATEST
rename to test/examples/geo_opt/LATEST
diff --git a/test/unittests/cpmd_4.1/geo_opt/RESTART.1 b/test/examples/geo_opt/RESTART.1
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/RESTART.1
rename to test/examples/geo_opt/RESTART.1
diff --git a/test/unittests/cpmd_4.1/geo_opt/input.inp b/test/examples/geo_opt/input.inp
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/input.inp
rename to test/examples/geo_opt/input.inp
diff --git a/test/unittests/cpmd_4.1/geo_opt/output.out b/test/examples/geo_opt/output.out
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/output.out
rename to test/examples/geo_opt/output.out
diff --git a/test/unittests/cpmd_4.1/geo_opt/run.sh b/test/examples/geo_opt/run.sh
similarity index 100%
rename from test/unittests/cpmd_4.1/geo_opt/run.sh
rename to test/examples/geo_opt/run.sh
diff --git a/test/unittests/cpmd_4.1/H_CVB_BLYP.psp b/test/unittests/cpmd_4.1/H_CVB_BLYP.psp
new file mode 100755
index 0000000000000000000000000000000000000000..a9c4ec162a9a52e66eb0e830630d8d7cd57670cb
--- /dev/null
+++ b/test/unittests/cpmd_4.1/H_CVB_BLYP.psp
@@ -0,0 +1,28 @@
+&ATOM
+ Z  =    1 
+ ZV =    1 
+ XC = 1312        .666667
+ TYPE = NORMCONSERVING CAR
+&END
+&INFO
+    ============================================================
+    |  hydrogen pseudopotential with                           |
+    |  Exchange-Correlation Functional :                       |
+    |     Slater exchange :   .6667                            |
+    |     LDA correlation : Lee-Yang-Parr                      |
+    |     Exchange GC     : Becke (1988)                       |
+    |     Correlation GC  : Lee-Yang-Parr                      |
+    |  Von Barth-Car normconserving PP after P. Giannozzi      |
+    |  ALPHA(CORE):     .25                                    | 
+    |     .2829559     -1.961599       .4051810                | 
+    |  Note this is the PP used by Michiel Sprik               |
+    ============================================================
+&END
+&POTENTIAL
+    CAR
+              0.25000
+    0.2829559  -1.9615990  0.405181
+    0.2829559  -1.9615990  0.405181
+    0.2829559  -1.9615990  0.405181
+&END
+
diff --git a/test/unittests/cpmd_4.1/O_MT_BLYP.psp b/test/unittests/cpmd_4.1/O_MT_BLYP.psp
new file mode 100755
index 0000000000000000000000000000000000000000..f73f83750ed26f0a1ac7a600c091a53b9c0df60a
--- /dev/null
+++ b/test/unittests/cpmd_4.1/O_MT_BLYP.psp
@@ -0,0 +1,1301 @@
+&ATOM  
+ Z  =    8
+ ZV =    6
+ XC = 1312        .666667
+ TYPE = NORMCONSERVING NUMERIC
+&END   
+&INFO  
+    ============================================================
+    |    Pseudopotential Report     Thu Nov 30 13:19:26 1995   |
+    ------------------------------------------------------------
+    |  Atomic Symbol                   :   O                   |
+    |  Atomic Number                   :   8                   |
+    |  Number of core states           :   1                   |
+    |  Number of valence states        :   2                   |
+    |  Exchange-Correlation Functional :                       |
+    |     Slater exchange :   .6667                            |
+    |     LDA correlation : Lee-Yang-Parr                      |
+    |     Exchange GC     : Becke (1988)                       |
+    |     Correlation GC  : Lee-Yang-Parr                      |
+    |  Electron Configuration :   N   L  Occupation            |
+    |                             1   S    2.0000              |
+    |                             2   S    2.0000              |
+    |                             2   P    4.0000              |
+    |  Full Potential Total Energy   -75.023693                |
+    |  Trouiller-Martins normconserving PP                     |
+    |     n    l        rc       energy                        |
+    |     2    S    1.0500      -.87404                        |
+    |     2    P    1.0500      -.33186                        |
+    |     3    D    1.0500      -.33186                        |
+    |  Number of Mesh Points :   631                           |
+    |  Pseudoatom Total Energy  -15.775323                     |
+    ============================================================
+&END  
+&POTENTIAL  
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+  .42848822E+02       .00000000E+00  .00000000E+00  .00000000E+00
+  .43598676E+02       .00000000E+00  .00000000E+00  .00000000E+00
+&END  
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..873904884da422dad33e22a6ff59bf43b3309714
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY
@@ -0,0 +1,2 @@
+      8.285412756178      7.558904499132      7.558904499132              0.000099666027      0.000000000000      0.000000000000
+      6.832396242085      7.558904499132      7.558904499132             -0.000099666027      0.000000000000      0.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..3d877d082af4882f3cec6a375f74d39a6717fa2a
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEOMETRY.xyz
@@ -0,0 +1,4 @@
+       2
+GEOMETRY FILE / created by CPMD
+  H      4.384451613130      4.000000000000      4.000000000000              0.000052740990      0.000000000000      0.000000000000
+  H      3.615548386870      4.000000000000      4.000000000000             -0.000052740990      0.000000000000      0.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4b1df922939a47d3d0c7a8d8b627a6dad47068bf
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/GEO_OPT.xyz
@@ -0,0 +1,20 @@
+       2
+       1
+  H      4.371000000000      4.000000000000      4.000000000000
+  H      3.629000000000      4.000000000000      4.000000000000
+       2
+       2
+  H      4.386613267056      4.000000000000      4.000000000000
+  H      3.613386732944      4.000000000000      4.000000000000
+       2
+       3
+  H      4.384560328257      4.000000000000      4.000000000000
+  H      3.615439671743      4.000000000000      4.000000000000
+       2
+       4
+  H      4.384483260689      4.000000000000      4.000000000000
+  H      3.615516739311      4.000000000000      4.000000000000
+       2
+       5
+  H      4.384451613130      4.000000000000      4.000000000000
+  H      3.615548386870      4.000000000000      4.000000000000
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN b/test/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN
new file mode 100644
index 0000000000000000000000000000000000000000..87abfb994d499847a053ade25466ab860be519c7
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/HESSIAN
@@ -0,0 +1,7 @@
+           6
+  0.32162103301424910        2.6424233700674593E-013   3.0211452071429970E-013 -0.32162103301800982       -1.7076247922074472E-013   8.9700778872892222E-014
+   2.6424233700674583E-013   2.1710026863726043E-025   2.4821587770250913E-025  -2.6424233700983574E-013  -1.4029765453914316E-025   7.3697740531939222E-026
+   3.0211452071429965E-013   2.4821587770250913E-025   2.8379109031214153E-025  -3.0211452071783233E-013  -1.6040563044729485E-025   8.4260371788814519E-026
+ -0.32162103301800987       -2.6424233700983574E-013  -3.0211452071783233E-013  0.32162103302177036        1.7076247922274146E-013  -8.9700778873941091E-014
+  -1.7076247922074470E-013  -1.4029765453914316E-025  -1.6040563044729482E-025   1.7076247922274146E-013   9.0665165882740565E-026  -4.7626012654739061E-026
+   8.9700778872892222E-014   7.3697740531939222E-026   8.4260371788814519E-026  -8.9700778873941104E-014  -4.7626012654739061E-026   2.5017734863276278E-026
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/LATEST b/test/unittests/cpmd_4.1/geo_opt/bfgs/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..478a14ba44c5fab2e46cd9b5618c667f6728f024
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+           6
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/bfgs/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..a868bd551de4b946f89b84b032d939b07d174c3a
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/bfgs/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/input.inp b/test/unittests/cpmd_4.1/geo_opt/bfgs/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..84ed8c17b20d6c56404ad92b301299ba9c7bafa0
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/input.inp
@@ -0,0 +1,35 @@
+&INFO
+isolated hydrogen molecule.
+geometry optimization
+&END
+
+&CPMD
+ OPTIMIZE GEOMETRY XYZ
+ CONVERGENCE ORBITALS
+  1.0d-7
+ CONVERGENCE GEOMETRY
+  1.0d-4
+&END
+  
+&SYSTEM
+ SYMMETRY
+  1
+ ANGSTROM
+ CELL
+  8.00 1.0 1.0  0.0  0.0  0.0
+ CUTOFF
+  70.0
+&END 
+
+&DFT
+ FUNCTIONAL LDA
+&END  
+
+&ATOMS
+*H_MT_LDA.psp
+ LMAX=S
+  2
+ 4.371   4.000   4.000
+ 3.629   4.000   4.000
+&END  
+
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/output.out b/test/unittests/cpmd_4.1/geo_opt/bfgs/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..8aec0bb4f6af15c02e00693022e72c907a4541d3
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/output.out
@@ -0,0 +1,397 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-15 12:18:48.376
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******
+              *******  *******   **********  *******
+             ***       **   ***  ** **** **  **   ***
+             **        **   ***  **  **  **  **    **
+             **        *******   **      **  **    **
+             ***       ******    **      **  **   ***
+              *******  **        **      **  *******
+               ******  **        **      **  ******
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt
+ THE TEMPORARY DIRECTORY IS:
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt
+ THE PROCESS ID IS:                                          3514
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * isolated hydrogen molecule.                                                *
+ * geometry optimization                                                      *
+ ******************************************************************************
+
+ OPTIMIZATION OF IONIC POSITIONS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS:                             10000 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  5.0000
+ TIME STEP FOR IONS:                                       5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-07
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
+ FULL ELECTRONIC GRADIENT IS USED
+ CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     1.000000E-04
+ GEOMETRY OPTIMIZATION BY GDIIS/BFGS
+   SIZE OF GDIIS MATRIX:                                        5
+GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz
+ EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ EXCHANGE CORRELATION FUNCTIONALS
+    LDA EXCHANGE:                                            NONE
+    LDA XC THROUGH PADE APPROXIMATION
+    S.GOEDECKER, J.HUTTER, M.TETER PRB 541703 (1996)
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      H       8.259993       7.558904       7.558904       3
+    2      H       6.857816       7.558904       7.558904       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              1
+ NUMBER OF ELECTRONS:                                     2.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0
+
+    ============================================================
+    |    Pseudopotential Report     Thu Jan 11 18:21:49 1996   |
+    ------------------------------------------------------------
+    |  Atomic Symbol                   :   H                   |
+    |  Atomic Number                   :   1                   |
+    |  Number of core states           :   0                   |
+    |  Number of valence states        :   1                   |
+    |  Exchange-Correlation Functional :                       |
+    |     Slater exchange :   .6667                            |
+    |     LDA correlation : Ceperley-Alder                     |
+    |  Electron Configuration :   N   L  Occupation            |
+    |                             1   S    1.0000              |
+    |  Full Potential Total Energy     -.445894                |
+    |  Trouiller-Martins normconserving PP                     |
+    |     n    l        rc       energy                        |
+    |     1    S     .5000      -.23366                        |
+    |     2    P     .5000      -.23366                        |
+    |  Number of Mesh Points :   511                           |
+    |  Pseudoatom Total Energy    -.445889                     |
+    ============================================================
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   17133  136605      90    1281    5089       1       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 15.11781
+ CELL DIMENSION:  15.1178  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              3455.14726
+ LATTICE VECTOR A1(BOHR):           15.1178     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    15.1178     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    15.1178
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0661     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0661     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0661
+ REAL SPACE MESH:                    90           90           90
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             17133
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 136605
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                0.48 SECONDS
+
+ ***    GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    2.000000 (G-SPACE):    2.000000
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+   2  H  6.8578  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+
+ INITIALIZE EMPIRICAL HESSIAN
+                           <<<<< ASSUMED BONDS >>>>>
+    2 <-->  1
+ TOTAL NUMBER OF MOLECULAR STRUCTURES:  1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+   2  H  6.8578  7.5589  7.5589   0.000E+00  0.000E+00  0.000E+00
+ CPU TIME FOR INITIALIZATION                         0.83 SECONDS
+
+
+ ================================================================
+ =                  GEOMETRY OPTIMIZATION                       =
+ ================================================================
+ NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+   1  3.816E-02   2.886E-03      -1.096898   -1.097E+00      0.21
+   2  8.628E-03   1.041E-03      -1.130803   -3.391E-02      0.21
+   3  2.736E-03   2.293E-04      -1.132376   -1.572E-03      0.20
+   4  6.115E-04   4.235E-05      -1.132456   -8.056E-05      0.21
+   5  1.532E-04   7.007E-06      -1.132459   -3.315E-06      0.20
+   6  3.895E-05   1.396E-06      -1.132460   -1.338E-07      0.21
+   7  6.288E-06   4.459E-07      -1.132460   -7.717E-09      0.21
+   8  7.941E-07   1.282E-07      -1.132460   -4.283E-10      0.21
+   9  1.237E-07   2.861E-08      -1.132460   -1.992E-11      0.21
+  10  2.278E-08   5.401E-09      -1.132460   -8.606E-13      0.21
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2600  7.5589  7.5589  -1.780E-02  8.421E-17  7.760E-17
+   2  H  6.8578  7.5589  7.5589   1.780E-02  1.778E-16  1.682E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    10           GEOMETRY STEP NR.      1  ***
+ *** GNMAX=  1.779860E-02                ETOT=     -1.132460  ***
+ *** GNORM=  1.027603E-02               DETOT=     0.000E+00  ***
+ *** CNSTR=  0.000000E+00                TCPU=          2.07  ***
+ ****************************************************************
+   1  5.012E-03   9.718E-04      -1.131471    9.887E-04      0.25
+   2  4.287E-04   1.613E-04      -1.132846   -1.375E-03      0.25
+   3  1.489E-04   3.429E-05      -1.132883   -3.658E-05      0.24
+   4  3.265E-05   6.786E-06      -1.132885   -1.887E-06      0.22
+   5  7.649E-06   9.659E-07      -1.132885   -9.037E-08      0.20
+   6  1.707E-06   2.336E-07      -1.132885   -2.124E-09      0.20
+   7  3.870E-07   5.941E-08      -1.132885   -9.984E-11      0.21
+   8  7.619E-08   1.498E-08      -1.132885   -5.241E-12      0.24
+   9  2.806E-08   2.950E-09      -1.132885   -1.432E-13      0.22
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2895  7.5589  7.5589   2.695E-03  7.970E-17  7.714E-17
+   2  H  6.8283  7.5589  7.5589  -2.695E-03  1.350E-16  1.183E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    19           GEOMETRY STEP NR.      2  ***
+ *** GNMAX=  2.694583E-03 [2.95E-02]     ETOT=     -1.132885  ***
+ *** GNORM=  1.555718E-03               DETOT=    -4.251E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          2.02  ***
+ ****************************************************************
+   1  6.188E-04   1.259E-04      -1.132872    1.251E-05      0.14
+   2  6.604E-05   2.142E-05      -1.132895   -2.326E-05      0.14
+   3  2.121E-05   4.085E-06      -1.132896   -6.178E-07      0.14
+   4  5.282E-06   7.354E-07      -1.132896   -2.729E-08      0.14
+   5  1.316E-06   1.026E-07      -1.132896   -1.177E-09      0.14
+   6  3.022E-07   2.511E-08      -1.132896   -2.822E-11      0.15
+   7  4.514E-08   6.465E-09      -1.132896   -1.464E-12      0.16
+   8  6.481E-09   1.550E-09      -1.132896   -7.150E-14      0.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2856  7.5589  7.5589   2.320E-04  6.810E-17  9.413E-17
+   2  H  6.8322  7.5589  7.5589  -2.320E-04  1.697E-16  1.268E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    27           GEOMETRY STEP NR.      3  ***
+ *** GNMAX=  2.319650E-04 [3.88E-03]     ETOT=     -1.132896  ***
+ *** GNORM=  1.339250E-04               DETOT=    -1.140E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          1.13  ***
+ ****************************************************************
+   1  2.342E-05   4.736E-06      -1.132896   -2.010E-08      0.13
+   2  2.423E-06   8.019E-07      -1.132896   -3.290E-08      0.13
+   3  7.883E-07   1.543E-07      -1.132896   -8.668E-10      0.13
+   4  1.573E-07   2.777E-08      -1.132896   -3.902E-11      0.13
+   5  3.639E-08   3.740E-09      -1.132896   -1.561E-12      0.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2855  7.5589  7.5589   1.381E-04  1.267E-16  1.019E-16
+   2  H  6.8323  7.5589  7.5589  -1.381E-04  1.620E-16  1.442E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    32           GEOMETRY STEP NR.      4  ***
+ *** GNMAX=  1.381353E-04 [1.46E-04]     ETOT=     -1.132896  ***
+ *** GNORM=  7.975243E-05               DETOT=    -5.391E-08  ***
+ *** CNSTR=  0.000000E+00                TCPU=          0.66  ***
+ ****************************************************************
+   1  9.625E-06   1.945E-06      -1.132896   -8.527E-09      0.13
+   2  9.934E-07   3.289E-07      -1.132896   -5.549E-09      0.14
+   3  3.220E-07   6.333E-08      -1.132896   -1.457E-10      0.14
+   4  7.210E-08   1.115E-08      -1.132896   -6.622E-12      0.13
+   5  1.683E-08   1.567E-09      -1.132896   -4.368E-13      0.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.13289611 A.U.
+ (K)                  KINETIC ENERGY =            1.06574787 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.49247553 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.15550684 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.06363345 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64253500 A.U.
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2854  7.5589  7.5589   9.967E-05  9.505E-17  6.575E-17
+   2  H  6.8324  7.5589  7.5589  -9.967E-05  1.824E-16  1.335E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    37           GEOMETRY STEP NR.      5  ***
+ *** GNMAX=  9.966603E-05 [5.98E-05]     ETOT=     -1.132896  ***
+ *** GNORM=  5.754221E-05               DETOT=    -1.423E-08  ***
+ *** CNSTR=  0.000000E+00                TCPU=          0.68  ***
+ ****************************************************************
+ ================================================================
+ =              END OF GEOMETRY OPTIMIZATION                    =
+ ================================================================
+
+
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  H  8.2854  7.5589  7.5589   9.967E-05  9.505E-17  6.575E-17
+   2  H  6.8324  7.5589  7.5589  -9.967E-05  1.824E-16  1.335E-16
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.68333E-08         NORM =    1.56737E-09
+ NUCLEAR GRADIENT:
+    MAX. COMPONENT =    9.96660E-05         NORM =    5.75422E-05
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     2.0000000000
+    IN R-SPACE =                                     2.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =           -1.13289611 A.U.
+ (K)                  KINETIC ENERGY =            1.06574787 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.49247553 A.U.
+ (S)                           ESELF =            0.66490380 A.U.
+ (R)                             ESR =            0.15550684 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.06363345 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -0.64253500 A.U.
+
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.01      0.01      7.87      7.87
+ gmopts               1        0.00      0.00      7.40      7.40
+ RGMOPT               1        0.01      0.01      7.40      7.40
+ updwf               37        0.00      0.00      6.56      6.56
+ forcedr             37        0.00      0.00      6.46      6.46
+ forces              37        0.00      0.00      6.46      6.46
+ forces_a            37        0.00      0.00      4.97      4.97
+ rscpot              37        0.00      0.00      4.97      4.97
+ vofrho              38        0.00      0.00      4.32      4.32
+ INVFFTN            115        2.89      2.89      2.89      2.89
+ VOFRHOB             38        0.14      0.14      2.81      2.81
+ FWFFTN              77        1.77      1.77      1.77      1.77
+ vpsi                39        0.17      0.17      1.58      1.58
+ VOFRHOA             38        0.08      0.08      1.51      1.51
+ xcener_new          38        0.12      0.12      1.35      1.35
+ mikeu               38        1.24      1.24      1.24      1.24
+ rhoofr              37        0.22      0.22      0.98      0.98
+ initrun              1        0.00      0.00      0.83      0.83
+ rinitwf              1        0.00      0.00      0.83      0.83
+ ATOMWF               1        0.00      0.00      0.83      0.83
+ ATRHO                1        0.35      0.35      0.39      0.39
+ rinit                1        0.00      0.00      0.25      0.25
+ rggen                1        0.01      0.01      0.25      0.25
+ loadpa               1        0.01      0.01      0.25      0.25
+ ppener              38        0.17      0.17      0.17      0.17
+ EICALC              38        0.10      0.10      0.10      0.10
+ RINFORCE             1        0.00      0.00      0.10      0.10
+ dist_ksmat           1        0.00      0.00      0.10      0.10
+ NUMPW                1        0.10      0.10      0.10      0.10
+ loadpa_b             1        0.10      0.10      0.10      0.10
+ FORMFN               1        0.09      0.09      0.09      0.09
+ loadpa_c             1        0.09      0.09      0.09      0.09
+ odiis               37        0.08      0.08      0.08      0.08
+ loadpa_a             1        0.04      0.04      0.04      0.04
+ potfor               5        0.03      0.03      0.03      0.03
+ forces_b            37        0.01      0.01      0.01      0.01
+ ortho               41        0.00      0.00      0.01      0.01
+ rgs                 41        0.01      0.01      0.01      0.01
+ PUTPS                1        0.01      0.01      0.01      0.01
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  0 MINUTES  7.86 SECONDS
+   ELAPSED TIME :    0 HOURS  0 MINUTES  7.88 SECONDS
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-15 12:18:56.253
diff --git a/test/unittests/cpmd_4.1/geo_opt/bfgs/run.sh b/test/unittests/cpmd_4.1/geo_opt/bfgs/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..222042e49aa219ad6e922865b7797f786e068428
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/bfgs/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/DENSITY b/test/unittests/cpmd_4.1/geo_opt/cg/DENSITY
new file mode 100644
index 0000000000000000000000000000000000000000..a57a9cc2aee466e7eb5f7150e6a7f12acb5c5a53
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/DENSITY differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/ELF b/test/unittests/cpmd_4.1/geo_opt/cg/ELF
new file mode 100644
index 0000000000000000000000000000000000000000..3ac8bb4eac931a522ae5ea77769ce35330245b0e
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/ELF differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/ELPOT b/test/unittests/cpmd_4.1/geo_opt/cg/ELPOT
new file mode 100644
index 0000000000000000000000000000000000000000..1d697fa40dcf07902831cb34ed9f07fff9ac0c15
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/ELPOT differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..a08ea03d1011390c1f94a0f268e982f212618a5b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY
@@ -0,0 +1,3 @@
+      9.999995849130     10.107151764955     10.000000220004             -0.000004373887     -0.000046425069      0.000000276345
+      8.548078456050      8.970440564852     10.000000001758              0.000053758610     -0.000097749694     -0.000000001648
+     11.451921212151      8.970440110934      9.999999987957             -0.000051289499     -0.000099776217      0.000000001133
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..b05d5b6f3d9dda0671efdca357a832aa3ae35b8f
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/cg/GEOMETRY.xyz
@@ -0,0 +1,5 @@
+       3
+GEOMETRY FILE / created by CPMD
+  O      5.291769912044      5.348474380708      5.291772225011             -0.000002314561     -0.000024567089      0.000000146236
+  H      4.523448315576      4.746952718285      5.291772109520              0.000028447831     -0.000051726910     -0.000000000872
+  H      6.060095726023      4.746952478082      5.291772102217             -0.000027141234     -0.000052799300      0.000000000600
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/cg/GEO_OPT.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..70aa9815fbd847bcca7f6c3a763826dc20c38a91
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/cg/GEO_OPT.xyz
@@ -0,0 +1,70 @@
+       3
+       1
+  O      5.291772108590      5.291772108590      5.291772108590
+  H      4.498006292302      4.762594897731      5.291772108590
+  H      6.085537924879      4.762594897731      5.291772108590
+       3
+       2
+  O      5.291772108590      5.291898216613      5.291772108590
+  H      4.497979592611      4.762527097180      5.291772108590
+  H      6.085564624569      4.762527097180      5.291772108590
+       3
+       3
+  O      5.291772108590      5.292636465865      5.291772108590
+  H      4.497823289892      4.762130185831      5.291772108590
+  H      6.085720927288      4.762130185831      5.291772108590
+       3
+       4
+  O      5.291772108590      5.297696501652      5.291772108590
+  H      4.496751975094      4.759409714896      5.291772108590
+  H      6.086792242086      4.759409714896      5.291772108590
+       3
+       5
+  O      5.291772108591      5.323155825642      5.291772108590
+  H      4.491361706782      4.745721797683      5.291772108590
+  H      6.092182510398      4.745721797683      5.291772108590
+       3
+       6
+  O      5.291772108591      5.319189687308      5.291772108590
+  H      4.492201420742      4.747854147041      5.291772108590
+  H      6.091342796438      4.747854147041      5.291772108590
+       3
+       7
+  O      5.291772108519      5.331211347424      5.291772108590
+  H      4.503126760058      4.746652069917      5.291772108590
+  H      6.080417457124      4.746652069914      5.291772108590
+       3
+       8
+  O      5.291772108452      5.342493039648      5.291772108590
+  H      4.513379613193      4.745523984111      5.291772108590
+  H      6.070164603991      4.745523984105      5.291772108590
+       3
+       9
+  O      5.291772108427      5.346770148730      5.291772108590
+  H      4.517266669353      4.745096304828      5.291772108590
+  H      6.066277547832      4.745096304821      5.291772108590
+       3
+      10
+  O      5.291772108400      5.351267843840      5.291772108590
+  H      4.521354195097      4.744646568572      5.291772108590
+  H      6.062190022088      4.744646568565      5.291772108590
+       3
+      11
+  O      5.291772108402      5.350893191107      5.291772108590
+  H      4.521013708991      4.744684031076      5.291772108590
+  H      6.062530508194      4.744684031068      5.291772108590
+       3
+      12
+  O      5.291771821414      5.341683077021      5.291772108688
+  H      4.529699998239      4.752174797691      5.291772108590
+  H      6.053844186858      4.752174828033      5.291772108590
+       3
+      13
+  O      5.291772038033      5.348634887525      5.291772108614
+  H      4.523143571655      4.746520753717      5.291772108590
+  H      6.060400637662      4.746520761151      5.291772108590
+       3
+      14
+  O      5.291769912044      5.348474380708      5.291772225011
+  H      4.523448315576      4.746952718285      5.291772109520
+  H      6.060095726023      4.746952478082      5.291772102217
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/LATEST b/test/unittests/cpmd_4.1/geo_opt/cg/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..6cd1425bd0f6941f06f06419b1f1f7cfb0e43a40
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/cg/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+          15
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/cg/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..d4db05be3de6494fb6f0a784d45141fc67c74e2a
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/cg/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/input.inp b/test/unittests/cpmd_4.1/geo_opt/cg/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..2fb50a31f24ca6fcad66e21bb4302ef4471691f9
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/cg/input.inp
@@ -0,0 +1,68 @@
+&INFO
+single water molecule with pbc.
+geometry using adaptive convergence and
+linear scaling geometry optimizer.
+part 1 of visualization output.
+&END
+
+&CPMD
+  OPTIMIZE GEOMETRY XYZ
+  HESSIAN UNITY
+  CONVERGENCE GEOMETRY
+   3.0d-4
+  CONVERGENCE ORBITALS
+   1.0d-7
+  CONVERGENCE INITIAL
+   1.0d-5
+  CONVERGENCE ADAPT
+   0.02
+  CONVERGENCE ENERGY
+   0.05
+
+  CONJUGATE GRADIENTS IONS
+
+  MAXSTEP
+   100
+  MAXCPUTIME
+   1500
+
+  PRINT ENERGY ETOT1 ON
+  PRINT ENERGY ETOT2 ON
+
+  STRUCTURE BONDS ANGLES
+
+  ELF PARAMETERS
+    0.0  0.0
+  RHOOUT
+  ELECTROSTATIC POTENTIAL
+&END
+
+&DFT
+  FUNCTIONAL BLYP
+  GC-CUTOFF
+   1.0d-06
+&END
+
+&SYSTEM
+  SYMMETRY
+   1
+  CELL
+   20.0   1.0   1.0  0.0  0.0  0.0
+  CUTOFF
+   70.0
+&END
+
+&ATOMS
+
+*O_MT_BLYP.psp KLEINMAN-BYLANDER
+   LMAX=P
+   1
+   10.0    10.0    10.0
+
+*H_CVB_BLYP.psp
+   LMAX=S
+    2
+    8.5     9.0    10.0
+   11.5     9.0    10.0
+
+&END
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/output.out b/test/unittests/cpmd_4.1/geo_opt/cg/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..fe0860274993d5edf8e8aba0cc8c5ca1f13b5542
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/cg/output.out
@@ -0,0 +1,671 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-20 17:43:11.766   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/cg
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/cg
+ THE PROCESS ID IS:                                         20675
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * single water molecule with pbc.                                            *
+ * geometry using adaptive convergence and                                    *
+ * linear scaling geometry optimizer.                                         *
+ * part 1 of visualization output.                                            *
+ ******************************************************************************
+
+ OPTIMIZATION OF IONIC POSITIONS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS:                               100 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ STORE ELECTRON DENSITY AT THE END OF THE RUN
+ PRINT ELECTROSTATIC POTENTIAL
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  5.0000
+ TIME STEP FOR IONS:                                       5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-07
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO 
+ GRADIENT ON IONS:                                     2.0000E-02
+ CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION 
+ ENERGY CHANGE:                                        5.0000E-02
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
+ FULL ELECTRONIC GRADIENT IS USED 
+ CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     3.000000E-04
+ GEOMETRY OPTIMIZATION BY CONJUGATE GRADIENT
+GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz
+ INITIAL HESSIAN IS UNIT MATRIX 
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ ================================================================
+ =               UNKNOWN KEYWORDS IN SECTION &CPMD              =
+ =   MAXCPUTIME                                                 =
+ =                        1500                                  =
+ ================================================================
+
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                        SLATER (ALPHA = 0.66667)
+    LDA CORRELATION:                             LEE, YANG & PARR
+       [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)]
+    GRADIENT CORRECTED FUNCTIONAL
+    DENSITY THRESHOLD:                                1.00000E-06
+    EXCHANGE ENERGY
+       [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
+       PARAMETER BETA:                                   0.004200
+    CORRELATION ENERGY
+       [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      O      10.000000      10.000000      10.000000       3
+    2      H       8.500000       9.000000      10.000000       3
+    3      H      11.500000       9.000000      10.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              4
+ NUMBER OF ELECTRONS:                                     8.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0  2.0  2.0  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Nov 30 13:19:26 1995   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   O                   |  
+    |  Atomic Number                   :   8                   |  
+    |  Number of core states           :   1                   |  
+    |  Number of valence states        :   2                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Lee-Yang-Parr                      |  
+    |     Exchange GC     : Becke (1988)                       |  
+    |     Correlation GC  : Lee-Yang-Parr                      |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    2.0000              |  
+    |                             2   S    2.0000              |  
+    |                             2   P    4.0000              |  
+    |  Full Potential Total Energy   -75.023693                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     2    S    1.0500      -.87404                        |  
+    |     2    P    1.0500      -.33186                        |  
+    |     3    D    1.0500      -.33186                        |  
+    |  Number of Mesh Points :   631                           |  
+    |  Pseudoatom Total Energy  -15.775323                     |  
+    ============================================================  
+
+    ============================================================  
+    |  hydrogen pseudopotential with                           |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Lee-Yang-Parr                      |  
+    |     Exchange GC     : Becke (1988)                       |  
+    |     Correlation GC  : Lee-Yang-Parr                      |  
+    |  Von Barth-Car normconserving PP after P. Giannozzi      |  
+    |  ALPHA(CORE):     .25                                    |  
+    |     .2829559     -1.961599       .4051810                |  
+    |  Note this is the PP used by Michiel Sprik               |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      O    15.9994   1.2000  NO     KLEINMAN      S  NONLOCAL *
+ *                                                  P     LOCAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   39559  316426     108    2233    8929       4       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 20.00000
+ CELL DIMENSION:  20.0000  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              8000.00000
+ LATTICE VECTOR A1(BOHR):           20.0000     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    20.0000     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    20.0000
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0500     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0500     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0500
+ REAL SPACE MESH:                   108          108          108
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             39559
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 316426
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      O        SLATER ORBITALS
+        2S        ALPHA=   2.2458      OCCUPATION= 2.00
+        2P        ALPHA=   2.2266      OCCUPATION= 4.00
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                1.23 SECONDS
+
+ ***    GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    8.000000 (G-SPACE):    8.000000
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   2  H  8.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   3  H 11.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   2  H  8.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   3  H 11.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+ DEFAULT WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-04
+ CPU TIME FOR INITIALIZATION                         3.40 SECONDS
+
+
+ ================================================================
+ =                  GEOMETRY OPTIMIZATION                       =
+ ================================================================
+ NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+   1  3.971E-02   4.702E-03     -16.768409   -1.677E+01      1.54
+   2  2.360E-02   1.912E-03     -17.066259   -2.978E-01      1.55
+   3  8.521E-03   8.789E-04     -17.130679   -6.442E-02      1.59
+   4  5.077E-03   4.267E-04     -17.144081   -1.340E-02      1.59
+   5  3.113E-03   1.677E-04     -17.146522   -2.441E-03      1.53
+   6  1.407E-03   8.565E-05     -17.147088   -5.660E-04      1.54
+   7  4.687E-04   4.874E-05     -17.147241   -1.527E-04      1.61
+   8  3.019E-04   2.686E-05     -17.147295   -5.437E-05      1.55
+   9  1.315E-04   1.366E-05     -17.147313   -1.771E-05      1.54
+  10  9.306E-05   5.817E-06     -17.147316   -3.781E-06      1.55
+  11  3.547E-05   1.936E-06     -17.147317   -6.733E-07      1.55
+  12  1.322E-05   9.842E-07     -17.147317   -8.306E-08      1.57
+  13  4.116E-06   6.286E-07     -17.147317   -1.918E-08      1.59
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000  -7.391E-13 -3.295E-02 -2.438E-15
+   2  H  8.5000  9.0000 10.0000   6.977E-03  1.772E-02  5.020E-14
+   3  H 11.5000  9.0000 10.0000  -6.977E-03  1.772E-02  8.647E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    13           GEOMETRY STEP NR.      1  ***
+ *** GNMAX=  3.295382E-02                ETOT=    -17.147317  ***
+ *** GNORM=  1.418573E-02               DETOT=     0.000E+00  ***
+ *** CNSTR=  0.000000E+00                TCPU=         20.32  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.5908E-04
+   1  4.961E-05   1.429E-05     -17.147328   -1.113E-05      1.54
+   2  4.244E-05   4.269E-06     -17.147330   -1.731E-06      1.57
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0002 10.0000  -3.783E-13 -2.984E-02 -2.640E-15
+   2  H  8.4999  8.9999 10.0000   6.967E-03  1.763E-02  5.015E-14
+   3  H 11.5001  8.9999 10.0000  -6.967E-03  1.763E-02  8.629E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    15           GEOMETRY STEP NR.      2  ***
+ *** GNMAX=  2.984369E-02 [2.38E-04]     ETOT=    -17.147330  ***
+ *** GNORM=  1.337177E-02               DETOT=    -1.286E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.12  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.9687E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   6.4290E-07
+   1  2.957E-04   8.603E-05     -17.147336   -5.493E-06      1.01
+   2  2.528E-04   2.591E-05     -17.147397   -6.196E-05      1.02
+   3  4.836E-05   1.601E-05     -17.147403   -5.659E-06      1.00
+   4  5.690E-05   6.431E-06     -17.147405   -1.794E-06      1.00
+   5  2.555E-05   2.085E-06     -17.147405   -3.619E-07      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0016 10.0000   1.609E-12 -3.037E-02  1.736E-14
+   2  H  8.4997  8.9991 10.0000   6.338E-03  1.715E-02 -2.342E-14
+   3  H 11.5003  8.9991 10.0000  -6.338E-03  1.715E-02  9.296E-15
+ ****************************************************************
+ *** TOTAL STEP NR.    20           GEOMETRY STEP NR.      3  ***
+ *** GNMAX=  3.036861E-02 [1.40E-03]     ETOT=    -17.147405  ***
+ *** GNORM=  1.329516E-02               DETOT=    -7.526E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.06  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.9687E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.7632E-06
+   1  1.982E-03   5.740E-04     -17.144730    2.676E-03      1.00
+   2  1.753E-03   1.732E-04     -17.147502   -2.773E-03      1.00
+   3  3.055E-04   1.069E-04     -17.147763   -2.608E-04      1.01
+   4  2.989E-04   4.316E-05     -17.147843   -7.972E-05      1.01
+   5  1.641E-04   1.374E-05     -17.147859   -1.613E-05      1.40
+   6  9.014E-05   4.438E-06     -17.147861   -2.128E-06      1.45
+   7  2.357E-05   2.042E-06     -17.147861   -3.282E-07      1.27
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0112 10.0000   1.530E-11 -2.676E-02 -7.646E-14
+   2  H  8.4976  8.9940 10.0000   2.710E-03  1.399E-02 -3.667E-14
+   3  H 11.5024  8.9940 10.0000  -2.710E-03  1.399E-02 -1.270E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    27           GEOMETRY STEP NR.      4  ***
+ *** GNMAX=  2.676148E-02 [9.56E-03]     ETOT=    -17.147861  ***
+ *** GNORM=  1.116799E-02               DETOT=    -4.561E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          8.15  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.3523E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.2805E-05
+   1  9.887E-03   2.869E-03     -17.070166    7.770E-02      1.07
+   2  9.675E-03   9.048E-04     -17.137638   -6.747E-02      1.14
+   3  2.099E-03   5.658E-04     -17.145966   -8.329E-03      1.11
+   4  1.276E-03   2.359E-04     -17.148220   -2.253E-03      1.06
+   5  7.694E-04   7.559E-05     -17.148684   -4.644E-04      1.12
+   6  4.530E-04   2.437E-05     -17.148744   -5.989E-05      1.54
+   7  9.013E-05   9.142E-06     -17.148753   -8.473E-06      1.60
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0593 10.0000   8.301E-11  9.223E-04  7.454E-14
+   2  H  8.4874  8.9681 10.0000  -1.343E-02 -1.227E-03 -1.117E-13
+   3  H 11.5126  8.9681 10.0000   1.343E-02 -1.227E-03 -1.398E-13
+ ****************************************************************
+ *** TOTAL STEP NR.    34           GEOMETRY STEP NR.      5  ***
+ *** GNMAX=  1.342630E-02 [4.81E-02]     ETOT=    -17.148753  ***
+ *** GNORM=  6.363013E-03               DETOT=    -8.912E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          8.65  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.6853E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   4.4558E-05
+   1  1.540E-03   4.472E-04     -17.146877    1.876E-03      1.13
+   2  1.316E-03   1.327E-04     -17.148576   -1.699E-03      1.04
+   3  2.668E-04   8.053E-05     -17.148724   -1.480E-04      1.02
+   4  3.437E-04   3.296E-05     -17.148769   -4.505E-05      1.09
+   5  1.437E-04   1.112E-05     -17.148779   -9.623E-06      1.15
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0518 10.0000   7.255E-11 -1.221E-02  9.967E-14
+   2  H  8.4890  8.9721 10.0000  -1.109E-02  1.220E-03 -9.934E-14
+   3  H 11.5110  8.9721 10.0000   1.109E-02  1.220E-03 -1.212E-13
+ ****************************************************************
+ *** TOTAL STEP NR.    39           GEOMETRY STEP NR.      6  ***
+ *** GNMAX=  1.220561E-02 [7.49E-03]     ETOT=    -17.148779  ***
+ *** GNORM=  6.650343E-03               DETOT=    -2.620E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.44  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.4411E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.3101E-06
+   1  4.353E-03   1.333E-03     -17.132866    1.591E-02      1.09
+   2  3.286E-03   3.943E-04     -17.147648   -1.478E-02      1.18
+   3  7.080E-04   2.279E-04     -17.148797   -1.149E-03      1.10
+   4  8.458E-04   7.971E-05     -17.149164   -3.667E-04      1.26
+   5  3.136E-04   2.675E-05     -17.149222   -5.836E-05      1.22
+   6  1.558E-04   7.975E-06     -17.149231   -8.326E-06      1.13
+   7  4.548E-05   3.638E-06     -17.149232   -9.071E-07      1.35
+   8  2.143E-05   1.665E-06     -17.149232   -1.619E-07      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0745 10.0000  -7.031E-09 -1.266E-03 -1.277E-11
+   2  H  8.5097  8.9699 10.0000  -8.015E-03 -2.340E-04 -7.708E-14
+   3  H 11.4903  8.9699 10.0000   8.015E-03 -2.340E-04 -5.675E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    47           GEOMETRY STEP NR.      7  ***
+ *** GNMAX=  8.015201E-03 [2.27E-02]     ETOT=    -17.149232  ***
+ *** GNORM=  3.803506E-03               DETOT=    -4.532E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          9.41  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.6030E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.2658E-05
+   1  4.080E-03   1.250E-03     -17.135054    1.418E-02      1.17
+   2  3.472E-03   3.701E-04     -17.148063   -1.301E-02      1.02
+   3  6.678E-04   2.140E-04     -17.149075   -1.012E-03      1.57
+   4  7.610E-04   7.460E-05     -17.149400   -3.243E-04      1.16
+   5  2.835E-04   2.444E-05     -17.149451   -5.139E-05      1.11
+   6  1.532E-04   7.436E-06     -17.149458   -7.025E-06      1.31
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0958 10.0000  -5.810E-08  4.757E-03 -2.485E-11
+   2  H  8.5291  8.9677 10.0000  -5.186E-03 -1.644E-03 -5.142E-14
+   3  H 11.4709  8.9677 10.0000   5.186E-03 -1.644E-03  4.695E-15
+ ****************************************************************
+ *** TOTAL STEP NR.    53           GEOMETRY STEP NR.      8  ***
+ *** GNMAX=  5.185855E-03 [2.13E-02]     ETOT=    -17.149458  ***
+ *** GNORM=  3.015155E-03               DETOT=    -2.262E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.35  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.0372E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.1312E-05
+   1  1.542E-03   4.728E-04     -17.147434    2.025E-03      1.05
+   2  1.292E-03   1.394E-04     -17.149299   -1.866E-03      1.02
+   3  2.494E-04   7.980E-05     -17.149443   -1.432E-04      1.17
+   4  4.039E-04   2.763E-05     -17.149488   -4.528E-05      1.00
+   5  1.456E-04   9.542E-06     -17.149495   -7.227E-06      1.01
+   6  6.381E-05   3.012E-06     -17.149496   -1.111E-06      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.1039 10.0000  -6.583E-08  4.736E-03 -2.946E-11
+   2  H  8.5364  8.9669 10.0000  -4.064E-03 -2.130E-03 -4.375E-14
+   3  H 11.4636  8.9669 10.0000   4.064E-03 -2.130E-03  2.615E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    59           GEOMETRY STEP NR.      9  ***
+ *** GNMAX=  4.736494E-03 [8.08E-03]     ETOT=    -17.149496  ***
+ *** GNORM=  2.677911E-03               DETOT=    -3.799E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.27  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 9.4730E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.8997E-06
+   1  1.622E-03   4.978E-04     -17.147223    2.273E-03      1.00
+   2  1.356E-03   1.467E-04     -17.149289   -2.066E-03      1.00
+   3  2.539E-04   8.385E-05     -17.149447   -1.584E-04      1.01
+   4  3.518E-04   2.872E-05     -17.149497   -5.003E-05      1.00
+   5  1.321E-04   9.593E-06     -17.149505   -7.770E-06      1.01
+   6  6.534E-05   3.077E-06     -17.149506   -1.124E-06      1.01
+   7  1.620E-05   1.509E-06     -17.149506   -1.431E-07      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.1124 10.0000  -1.630E-07  4.986E-03 -3.427E-11
+   2  H  8.5441  8.9661 10.0000  -2.927E-03 -2.678E-03 -3.387E-14
+   3  H 11.4559  8.9661 10.0000   2.927E-03 -2.678E-03  5.108E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    66           GEOMETRY STEP NR.     10  ***
+ *** GNMAX=  4.986323E-03 [8.50E-03]     ETOT=    -17.149506  ***
+ *** GNORM=  2.502079E-03               DETOT=    -1.034E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.07  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 9.4730E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   5.1679E-07
+   1  1.356E-04   4.181E-05     -17.149491    1.571E-05      1.01
+   2  1.184E-04   1.228E-05     -17.149505   -1.453E-05      1.01
+   3  2.997E-05   6.989E-06     -17.149506   -1.108E-06      1.00
+   4  4.464E-05   2.461E-06     -17.149507   -3.431E-07      1.04
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.1117 10.0000   9.939E-08  3.190E-03 -3.388E-11
+   2  H  8.5435  8.9662 10.0000  -3.008E-03 -2.594E-03 -3.510E-14
+   3  H 11.4565  8.9662 10.0000   3.008E-03 -2.594E-03  4.859E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    70           GEOMETRY STEP NR.     11  ***
+ *** GNMAX=  3.189667E-03 [7.08E-04]     ETOT=    -17.149507  ***
+ *** GNORM=  2.153376E-03               DETOT=    -2.685E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.07  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.3793E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  3.688E-03   1.062E-03     -17.138042    1.146E-02      1.01
+   2  3.776E-03   3.191E-04     -17.147906   -9.864E-03      1.01
+   3  7.688E-04   1.962E-04     -17.148936   -1.030E-03      1.01
+   4  6.242E-04   8.639E-05     -17.149214   -2.784E-04      1.00
+   5  3.079E-04   2.904E-05     -17.149282   -6.723E-05      1.01
+   6  2.189E-04   1.083E-05     -17.149293   -1.083E-05      1.03
+   7  6.169E-05   5.645E-06     -17.149295   -2.445E-06      1.02
+   8  3.115E-05   3.492E-06     -17.149296   -7.882E-07      1.02
+   9  2.342E-05   1.884E-06     -17.149296   -2.867E-07      1.02
+  10  1.839E-05   8.792E-07     -17.149296   -9.964E-08      1.04
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0943 10.0000  -1.644E-06 -1.363E-02 -9.848E-09
+   2  H  8.5599  8.9803 10.0000   8.405E-03  6.635E-03  2.374E-09
+   3  H 11.4401  8.9803 10.0000  -8.405E-03  6.635E-03 -2.242E-09
+ ****************************************************************
+ *** TOTAL STEP NR.    80           GEOMETRY STEP NR.     12  ***
+ *** GNMAX=  1.362949E-02 [1.74E-02]     ETOT=    -17.149296  ***
+ *** GNORM=  6.791364E-03               DETOT=     2.106E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=         10.16  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.3793E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0529E-05
+   1  2.795E-03   8.045E-04     -17.143109    6.187E-03      1.00
+   2  2.980E-03   2.497E-04     -17.148629   -5.519E-03      1.01
+   3  5.668E-04   1.529E-04     -17.149331   -7.027E-04      1.01
+   4  3.765E-04   6.566E-05     -17.149499   -1.679E-04      1.01
+   5  2.341E-04   2.135E-05     -17.149537   -3.753E-05      1.01
+   6  1.369E-04   7.601E-06     -17.149542   -5.348E-06      1.02
+   7  2.993E-05   3.546E-06     -17.149543   -1.033E-06      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.1075 10.0000   2.435E-06  1.839E-04 -1.333E-07
+   2  H  8.5475  8.9696 10.0000  -3.491E-04 -4.948E-04 -1.065E-09
+   3  H 11.4525  8.9696 10.0000   3.493E-04 -4.945E-04  7.300E-09
+ ****************************************************************
+ *** TOTAL STEP NR.    87           GEOMETRY STEP NR.     13  ***
+ *** GNMAX=  4.948057E-04 [1.31E-02]     ETOT=    -17.149543  ***
+ *** GNORM=  2.919357E-04               DETOT=    -2.470E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.11  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 9.8961E-06
+ WAVEFUNCTION ENERGY TOLERANCE:   1.2348E-05
+   1  8.168E-05   2.169E-05     -17.149539    3.881E-06      1.02
+   2  9.494E-05   7.108E-06     -17.149543   -4.083E-06      1.02
+   3  2.084E-05   4.009E-06     -17.149544   -7.611E-07      1.01
+   4  2.304E-05   1.727E-06     -17.149544   -1.229E-07      1.04
+   5  1.180E-05   6.809E-07     -17.149544   -2.646E-08      1.03
+   6  3.253E-06   2.683E-07     -17.149544   -5.266E-09      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     8.0000000000
+    IN R-SPACE =                                     8.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =          -17.14954423 A.U.
+ (K+E1+L+N+X)          ENERGY SUM(1) =          -17.14954423 A.U.
+ (K)                  KINETIC ENERGY =           12.82260705 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =          -11.42506072 A.U.
+ (S)                           ESELF =           12.63317221 A.U.
+ (R)                             ESR =            0.81479892 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -16.08805584 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            1.73100145 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -4.19003616 A.U.
+          GRADIENT CORRECTION ENERGY =           -0.24919567 A.U.
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.1072 10.0000  -4.374E-06 -4.643E-05  2.763E-07
+   2  H  8.5481  8.9704 10.0000   5.376E-05 -9.775E-05 -1.648E-09
+   3  H 11.4519  8.9704 10.0000  -5.129E-05 -9.978E-05  1.133E-09
+ ****************************************************************
+ *** TOTAL STEP NR.    93           GEOMETRY STEP NR.     14  ***
+ *** GNMAX=  9.977622E-05 [8.16E-04]     ETOT=    -17.149544  ***
+ *** GNORM=  5.498019E-05               DETOT=    -1.118E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.16  ***
+ ****************************************************************
+ ================================================================
+ =              END OF GEOMETRY OPTIMIZATION                    =
+ ================================================================
+
+
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+ DENSITY WRITTEN TO FILE DENSITY
+ DENSITY WRITTEN TO FILE ELPOT
+
+ CALCULATE ELF FUNCTION 
+ DENSITY WRITTEN TO FILE ELF            
+ ELF: MINIMUM OF ELF   =                              0.00000000
+ ELF: MAXIMUM OF ELF   =                              0.99452119
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.1072 10.0000  -4.374E-06 -4.643E-05  2.763E-07
+   2  H  8.5481  8.9704 10.0000   5.376E-05 -9.775E-05 -1.648E-09
+   3  H 11.4519  8.9704 10.0000  -5.129E-05 -9.978E-05  1.133E-09
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    3.25319E-06         NORM =    2.68312E-07
+ NUCLEAR GRADIENT:
+    MAX. COMPONENT =    9.97762E-05         NORM =    5.49802E-05
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     8.0000000000
+    IN R-SPACE =                                     8.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =          -17.14954423 A.U.
+ (K+E1+L+N+X)          ENERGY SUM(1) =          -17.14954813 A.U.
+ (K)                  KINETIC ENERGY =           12.82260314 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =          -11.42506072 A.U.
+ (S)                           ESELF =           12.63317221 A.U.
+ (R)                             ESR =            0.81479892 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -16.08805584 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            1.73100145 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -4.19003616 A.U.
+          GRADIENT CORRECTION ENERGY =           -0.24919567 A.U.
+
+                           <<<<< ASSUMED BONDS >>>>>
+    2 <-->  1    3 <-->  1
+ TOTAL NUMBER OF MOLECULAR STRUCTURES:  1
+                               BONDS
+ ATOM 1  ATOM 2   TYPE 1   TYPE 2      DISTANCE (BOHR, ANGSTROM)
+    2       1        H        O              1.84396     0.97578
+    3       1        H        O              1.84396     0.97578
+                               ANGLES
+    ATOM NUMBERS        ATOM TYPES       BOND ANGLES(DEGREES)     
+     2   1   3         H     O     H              103.8851
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.02      0.02    115.29    115.29
+ gmopts               1        0.00      0.00    114.07    114.07
+ RGMOPT               1        0.01      0.01    114.07    114.07
+ updwf               93        0.01      0.01    108.24    108.24
+ forcedr             93        0.00      0.00    106.30    106.30
+ forces              93        0.04      0.04    106.30    106.30
+ forces_a            93        0.00      0.00     90.35     90.35
+ rscpot              93        0.00      0.00     90.25     90.25
+ vofrho              94        0.00      0.00     83.04     83.04
+ VOFRHOB             94        1.07      1.07     75.16     75.16
+ INVFFTN            771       41.03     41.03     41.03     41.03
+ GCENER              94       16.91     16.91     34.41     34.41
+ FWFFTN             664       33.90     33.90     33.90     33.90
+ GRADEN              94        3.23      3.23     21.22     21.22
+ vpsi                96        1.73      1.73     15.54     15.54
+ rhoofr              95        1.78      1.78      9.53      9.53
+ VOFRHOA             94        0.39      0.39      7.88      7.88
+ xcener_new          94        0.49      0.49      6.90      6.90
+ lypuu               94        6.41      6.41      6.41      6.41
+ initrun              1        0.00      0.00      3.40      3.40
+ rinitwf              1        0.00      0.00      3.39      3.39
+ ATOMWF               1        0.00      0.00      3.39      3.39
+ RHOPRI               1        1.20      1.20      2.31      2.31
+ odiis               93        1.64      1.64      1.67      1.67
+ ppener              94        0.92      0.92      0.92      0.92
+ ATRHO                1        0.78      0.78      0.87      0.87
+ forces_b            93        0.08      0.08      0.76      0.76
+ EICALC              95        0.76      0.76      0.76      0.76
+ RINFORCE             1        0.00      0.00      0.51      0.51
+ rinit                1        0.00      0.00      0.48      0.48
+ rggen                1        0.02      0.02      0.48      0.48
+ loadpa               1        0.04      0.04      0.47      0.47
+ dist_ksmat           1        0.01      0.01      0.41      0.41
+ potfor              16        0.34      0.34      0.34      0.34
+ ovlap               93        0.21      0.21      0.29      0.29
+ ortho              106        0.00      0.00      0.28      0.28
+ NLIN                 2        0.28      0.28      0.28      0.28
+ rgs                106        0.22      0.22      0.28      0.28
+ fnonloc             96        0.14      0.14      0.23      0.23
+ FORMFN               2        0.19      0.19      0.19      0.19
+ loadpa_b             1        0.18      0.18      0.18      0.18
+ NUMPW                1        0.18      0.18      0.18      0.18
+ loadpa_c             1        0.17      0.17      0.17      0.17
+ ROTATE              93        0.17      0.17      0.17      0.17
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  1 MINUTES 55.25 SECONDS     
+   ELAPSED TIME :    0 HOURS  1 MINUTES 55.30 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-20 17:45:07.060   
diff --git a/test/unittests/cpmd_4.1/geo_opt/cg/run.sh b/test/unittests/cpmd_4.1/geo_opt/cg/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/cg/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/DENSITY b/test/unittests/cpmd_4.1/geo_opt/lbfgs/DENSITY
new file mode 100644
index 0000000000000000000000000000000000000000..4434ed8d169d9c6d00e505b31b55badad1799f59
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/DENSITY differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELF b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELF
new file mode 100644
index 0000000000000000000000000000000000000000..ed992ba4662380c2cd2a26c592a997579a7fd1bc
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELF differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELPOT b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELPOT
new file mode 100644
index 0000000000000000000000000000000000000000..c56de05d92dcd48d074f105d7a1945842980763e
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/ELPOT differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..a48a206eb5fde1397827749a24ebe23af617899d
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY
@@ -0,0 +1,3 @@
+     10.000050834320     10.087269876676      9.999988808214              0.000040666684     -0.000108319486     -0.000001584334
+      8.547673174029      8.950474822912     10.000000273303             -0.000122563896     -0.000205096079      0.000000068905
+     11.452323757503      8.950476672646     10.000000280484              0.000091320052     -0.000180516257      0.000000055047
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..4742a5ebab1d3c42e5caf8f93cb0172284ae756f
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEOMETRY.xyz
@@ -0,0 +1,5 @@
+       3
+GEOMETRY FILE / created by CPMD
+  O      5.291799008954      5.337953338521      5.291766186152              0.000021519882     -0.000057320204     -0.000000838393
+  H      4.523233849567      4.736387302652      5.291772253216             -0.000064858021     -0.000108532171      0.000000036463
+  H      6.060308743850      4.736388281489      5.291772257016              0.000048324491     -0.000095525089      0.000000029130
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEO_OPT.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..dd61ddb708d81af88331cf66b668510c96b2d96e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/GEO_OPT.xyz
@@ -0,0 +1,45 @@
+       3
+       1
+  O      5.291772108590      5.291772108590      5.291772108590
+  H      4.498006292302      4.762594897731      5.291772108590
+  H      6.085537924879      4.762594897731      5.291772108590
+       3
+       2
+  O      5.291772108590      5.309210521221      5.291772108590
+  H      4.494314217718      4.753219332672      5.291772108590
+  H      6.089229999462      4.753219332672      5.291772108590
+       3
+       3
+  O      5.291772108551      5.317672603005      5.291772108590
+  H      4.498509966439      4.746896932292      5.291772108590
+  H      6.085034250743      4.746896932290      5.291772108590
+       3
+       4
+  O      5.291772088093      5.355929614087      5.291772108536
+  H      4.525207495742      4.728547210982      5.291772108590
+  H      6.058336719496      4.728547232821      5.291772108589
+       3
+       5
+  O      5.291771174741      5.337279157825      5.291772114930
+  H      4.519311492028      4.736684379727      5.291772108672
+  H      6.064232662538      4.736684201343      5.291772108672
+       3
+       6
+  O      5.291776811609      5.335658385017      5.291772064066
+  H      4.520979542723      4.736756449589      5.291772073465
+  H      6.062563408315      4.736757529981      5.291772125170
+       3
+       7
+  O      5.291776472555      5.337608904997      5.291771788335
+  H      4.524206449997      4.735858425210      5.291772062765
+  H      6.059338737703      4.735857427888      5.291772138656
+       3
+       8
+  O      5.291773022811      5.337596386942      5.291773632708
+  H      4.523395620539      4.736151356765      5.291772217358
+  H      6.060156057899      4.736144941903      5.291772223261
+       3
+       9
+  O      5.291799008954      5.337953338521      5.291766186152
+  H      4.523233849567      4.736387302652      5.291772253216
+  H      6.060308743850      4.736388281489      5.291772257016
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/LATEST b/test/unittests/cpmd_4.1/geo_opt/lbfgs/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..a0ef7529de2c26c83c7777d04327a1da03e645b4
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+          10
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/lbfgs/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..ead98551f9f66d23505627a7cfdd48d33726c533
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/lbfgs/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/input.inp b/test/unittests/cpmd_4.1/geo_opt/lbfgs/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..90b82501c37be02d32e2544247471a2ab0c31e62
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/input.inp
@@ -0,0 +1,70 @@
+&INFO
+single water molecule with pbc.
+geometry using adaptive convergence and
+linear scaling geometry optimizer.
+part 1 of visualization output.
+&END
+
+&CPMD
+  OPTIMIZE GEOMETRY XYZ
+  HESSIAN UNITY
+  CONVERGENCE GEOMETRY
+   3.0d-4
+  CONVERGENCE ORBITALS
+   1.0d-7
+  CONVERGENCE INITIAL
+   1.0d-5
+  CONVERGENCE ADAPT
+   0.02
+  CONVERGENCE ENERGY
+   0.05
+
+  LBFGS NREM
+    20
+  PRINT LSCAL ON
+
+  MAXSTEP
+   100
+  MAXCPUTIME
+   1500
+
+  PRINT ENERGY ETOT1 ON
+  PRINT ENERGY ETOT2 ON
+
+  STRUCTURE BONDS ANGLES
+
+  ELF PARAMETERS
+    0.0  0.0
+  RHOOUT
+  ELECTROSTATIC POTENTIAL
+&END
+
+&DFT
+  FUNCTIONAL BLYP
+  GC-CUTOFF
+   1.0d-06
+&END
+
+&SYSTEM
+  SYMMETRY
+   1
+  CELL
+   20.0   1.0   1.0  0.0  0.0  0.0
+  CUTOFF
+   70.0
+&END
+
+&ATOMS
+
+*O_MT_BLYP.psp KLEINMAN-BYLANDER
+   LMAX=P
+   1
+   10.0    10.0    10.0
+
+*H_CVB_BLYP.psp
+   LMAX=S
+    2
+    8.5     9.0    10.0
+   11.5     9.0    10.0
+
+&END
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/output.out b/test/unittests/cpmd_4.1/geo_opt/lbfgs/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..921a92b956acb0e18cf7ecff16e344b92bc6323b
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/output.out
@@ -0,0 +1,642 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-20 17:29:01.750   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/lbfgs
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/lbfgs
+ THE PROCESS ID IS:                                         19986
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * single water molecule with pbc.                                            *
+ * geometry using adaptive convergence and                                    *
+ * linear scaling geometry optimizer.                                         *
+ * part 1 of visualization output.                                            *
+ ******************************************************************************
+
+ OPTIMIZATION OF IONIC POSITIONS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS:                               100 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ STORE ELECTRON DENSITY AT THE END OF THE RUN
+ PRINT ELECTROSTATIC POTENTIAL
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  5.0000
+ TIME STEP FOR IONS:                                       5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-07
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO 
+ GRADIENT ON IONS:                                     2.0000E-02
+ CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION 
+ ENERGY CHANGE:                                        5.0000E-02
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
+ FULL ELECTRONIC GRADIENT IS USED 
+ CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     3.000000E-04
+ GEOMETRY OPTIMIZATION BY LOW-MEMORY BFGS
+GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz
+ INITIAL HESSIAN IS UNIT MATRIX 
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ ================================================================
+ =               UNKNOWN KEYWORDS IN SECTION &CPMD              =
+ =   MAXCPUTIME                                                 =
+ =                        1500                                  =
+ ================================================================
+
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                        SLATER (ALPHA = 0.66667)
+    LDA CORRELATION:                             LEE, YANG & PARR
+       [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)]
+    GRADIENT CORRECTED FUNCTIONAL
+    DENSITY THRESHOLD:                                1.00000E-06
+    EXCHANGE ENERGY
+       [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
+       PARAMETER BETA:                                   0.004200
+    CORRELATION ENERGY
+       [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      O      10.000000      10.000000      10.000000       3
+    2      H       8.500000       9.000000      10.000000       3
+    3      H      11.500000       9.000000      10.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              4
+ NUMBER OF ELECTRONS:                                     8.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0  2.0  2.0  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Nov 30 13:19:26 1995   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   O                   |  
+    |  Atomic Number                   :   8                   |  
+    |  Number of core states           :   1                   |  
+    |  Number of valence states        :   2                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Lee-Yang-Parr                      |  
+    |     Exchange GC     : Becke (1988)                       |  
+    |     Correlation GC  : Lee-Yang-Parr                      |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    2.0000              |  
+    |                             2   S    2.0000              |  
+    |                             2   P    4.0000              |  
+    |  Full Potential Total Energy   -75.023693                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     2    S    1.0500      -.87404                        |  
+    |     2    P    1.0500      -.33186                        |  
+    |     3    D    1.0500      -.33186                        |  
+    |  Number of Mesh Points :   631                           |  
+    |  Pseudoatom Total Energy  -15.775323                     |  
+    ============================================================  
+
+    ============================================================  
+    |  hydrogen pseudopotential with                           |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Lee-Yang-Parr                      |  
+    |     Exchange GC     : Becke (1988)                       |  
+    |     Correlation GC  : Lee-Yang-Parr                      |  
+    |  Von Barth-Car normconserving PP after P. Giannozzi      |  
+    |  ALPHA(CORE):     .25                                    |  
+    |     .2829559     -1.961599       .4051810                |  
+    |  Note this is the PP used by Michiel Sprik               |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      O    15.9994   1.2000  NO     KLEINMAN      S  NONLOCAL *
+ *                                                  P     LOCAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   39559  316426     108    2233    8929       4       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 20.00000
+ CELL DIMENSION:  20.0000  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              8000.00000
+ LATTICE VECTOR A1(BOHR):           20.0000     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    20.0000     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    20.0000
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0500     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0500     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0500
+ REAL SPACE MESH:                   108          108          108
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             39559
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 316426
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      O        SLATER ORBITALS
+        2S        ALPHA=   2.2458      OCCUPATION= 2.00
+        2P        ALPHA=   2.2266      OCCUPATION= 4.00
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                1.22 SECONDS
+
+ ***    GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    8.000000 (G-SPACE):    8.000000
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   2  H  8.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   3  H 11.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   2  H  8.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   3  H 11.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+ DEFAULT WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-04
+ CPU TIME FOR INITIALIZATION                         3.45 SECONDS
+
+
+ ================================================================
+ =                  GEOMETRY OPTIMIZATION                       =
+ ================================================================
+ NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+   1  3.971E-02   4.702E-03     -16.768409   -1.677E+01      1.66
+   2  2.360E-02   1.912E-03     -17.066259   -2.978E-01      1.62
+   3  8.521E-03   8.789E-04     -17.130679   -6.442E-02      1.59
+   4  5.077E-03   4.267E-04     -17.144081   -1.340E-02      1.77
+   5  3.113E-03   1.677E-04     -17.146522   -2.441E-03      1.58
+   6  1.407E-03   8.565E-05     -17.147088   -5.660E-04      1.62
+   7  4.687E-04   4.874E-05     -17.147241   -1.527E-04      1.80
+   8  3.019E-04   2.686E-05     -17.147295   -5.437E-05      1.65
+   9  1.315E-04   1.366E-05     -17.147313   -1.771E-05      1.63
+  10  9.306E-05   5.817E-06     -17.147316   -3.781E-06      1.66
+  11  3.547E-05   1.936E-06     -17.147317   -6.733E-07      1.68
+  12  1.322E-05   9.842E-07     -17.147317   -8.306E-08      1.81
+  13  4.116E-06   6.286E-07     -17.147317   -1.918E-08      1.73
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000  -7.391E-13 -3.295E-02 -2.438E-15
+   2  H  8.5000  9.0000 10.0000   6.977E-03  1.772E-02  5.020E-14
+   3  H 11.5000  9.0000 10.0000  -6.977E-03  1.772E-02  8.647E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    13           GEOMETRY STEP NR.      1  ***
+ *** GNMAX=  3.295382E-02                ETOT=    -17.147317  ***
+ *** GNORM=  1.418573E-02               DETOT=     0.000E+00  ***
+ *** CNSTR=  0.000000E+00                TCPU=         21.81  ***
+ ****************************************************************
+ ENTERING LIMITED MEMORY BFGS OPTIMIZER
+ L-BFGS INPUT OPTIONS:
+   NREM:    20
+   NTRUST:     0
+   NRESTT:     0
+   NTRSTR:     0
+
+ L-BFGS COMPILED-IN OPTIONS:
+   STEP_INI_L:   0.50000000
+   STEP_MIN_L: ************
+   STEP_MAX_L:   0.50000000
+   STEP_BMB_L: ************
+
+   JUMP=0, INITIALIZING L-BFGS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.04256
+     PERFORMED STEP SIZE:    0.04256
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.5908E-04
+   1  6.810E-03   1.973E-03     -17.111476    3.584E-02      1.60
+   2  6.406E-03   6.120E-04     -17.143753   -3.228E-02      1.56
+   3  1.278E-03   3.823E-04     -17.147312   -3.559E-03      1.54
+   4  8.925E-04   1.560E-04     -17.148333   -1.021E-03      1.57
+   5  5.472E-04   4.900E-05     -17.148538   -2.051E-04      1.57
+   6  2.968E-04   1.573E-05     -17.148563   -2.560E-05      1.63
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0330 10.0000   4.610E-11 -8.746E-03 -1.017E-13
+   2  H  8.4930  8.9823 10.0000  -5.140E-03  6.773E-03  1.516E-13
+   3  H 11.5070  8.9823 10.0000   5.140E-03  6.773E-03  1.497E-13
+ ****************************************************************
+ *** TOTAL STEP NR.    19           GEOMETRY STEP NR.      2  ***
+ *** GNMAX=  8.746143E-03 [3.30E-02]     ETOT=    -17.148563  ***
+ *** GNORM=  4.956266E-03               DETOT=    -1.246E-03  ***
+ *** CNSTR=  0.000000E+00                TCPU=          9.48  ***
+ ****************************************************************
+   JUMP=4, TESTING L-BFGS STEP
+     ENERGY DECREASED FROM   -17.147317 TO   -17.148563
+     STEP PASSED WOLFE CONDITIONS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.02583
+     PERFORMED STEP SIZE:    0.02583
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.7492E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   6.2315E-05
+   1  3.323E-03   9.476E-04     -17.140647    7.916E-03      1.11
+   2  2.539E-03   2.828E-04     -17.148105   -7.458E-03      1.01
+   3  4.467E-04   1.721E-04     -17.148731   -6.255E-04      1.01
+   4  5.962E-04   6.517E-05     -17.148940   -2.093E-04      1.09
+   5  2.617E-04   2.109E-05     -17.148978   -3.830E-05      1.02
+   6  1.389E-04   6.986E-06     -17.148984   -5.186E-06      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0489 10.0000   4.253E-09 -5.968E-03  1.127E-11
+   2  H  8.5010  8.9703 10.0000  -6.941E-03  3.039E-03  8.121E-14
+   3  H 11.4990  8.9703 10.0000   6.941E-03  3.039E-03  8.177E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    25           GEOMETRY STEP NR.      3  ***
+ *** GNMAX=  6.941247E-03 [1.60E-02]     ETOT=    -17.148984  ***
+ *** GNORM=  4.088518E-03               DETOT=    -4.201E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.29  ***
+ ****************************************************************
+   JUMP=4, TESTING L-BFGS STEP
+     ENERGY DECREASED FROM   -17.148563 TO   -17.148984
+     STEP PASSED WOLFE CONDITIONS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.11279
+     PERFORMED STEP SIZE:    0.11279
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3882E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.1005E-05
+   1  1.423E-02   4.218E-03     -16.983886    1.651E-01      1.00
+   2  1.233E-02   1.317E-03     -17.127042   -1.432E-01      1.00
+   3  2.779E-03   8.347E-04     -17.142953   -1.591E-02      1.00
+   4  1.545E-03   3.478E-04     -17.147928   -4.975E-03      1.02
+   5  1.186E-03   1.149E-04     -17.148948   -1.021E-03      1.02
+   6  7.698E-04   3.534E-05     -17.149090   -1.416E-04      1.07
+   7  2.472E-04   1.408E-05     -17.149109   -1.868E-05      1.07
+   8  1.091E-04   6.654E-06     -17.149112   -3.215E-06      1.10
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.1212 10.0000   1.058E-06  1.697E-02 -7.310E-09
+   2  H  8.5514  8.9357 10.0000  -6.575E-03 -8.981E-03 -9.450E-11
+   3  H 11.4486  8.9357 10.0000   6.575E-03 -8.981E-03 -9.454E-11
+ ****************************************************************
+ *** TOTAL STEP NR.    33           GEOMETRY STEP NR.      4  ***
+ *** GNMAX=  1.696817E-02 [7.23E-02]     ETOT=    -17.149112  ***
+ *** GNORM=  7.715074E-03               DETOT=    -1.283E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=          8.30  ***
+ ****************************************************************
+   JUMP=4, TESTING L-BFGS STEP
+     ENERGY DECREASED FROM   -17.148984 TO   -17.149112
+     STEP PASSED WOLFE CONDITIONS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.04431
+     PERFORMED STEP SIZE:    0.04431
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3882E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   6.4170E-06
+   1  7.015E-03   2.064E-03     -17.109514    3.960E-02      1.53
+   2  5.848E-03   6.062E-04     -17.145472   -3.596E-02      1.36
+   3  1.074E-03   3.569E-04     -17.148382   -2.910E-03      1.31
+   4  1.489E-03   1.401E-04     -17.149290   -9.078E-04      1.52
+   5  5.775E-04   4.839E-05     -17.149478   -1.881E-04      1.39
+   6  2.647E-04   1.749E-05     -17.149510   -3.225E-05      1.05
+   7  8.950E-05   9.556E-06     -17.149516   -6.534E-06      1.05
+   8  7.037E-05   5.671E-06     -17.149519   -2.472E-06      1.13
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0860 10.0000  -5.473E-06  2.754E-03  4.926E-08
+   2  H  8.5403  8.9510 10.0000  -2.308E-03 -8.790E-04  3.381E-08
+   3  H 11.4597  8.9510 10.0000   2.309E-03 -8.802E-04 -1.583E-08
+ ****************************************************************
+ *** TOTAL STEP NR.    41           GEOMETRY STEP NR.      5  ***
+ *** GNMAX=  2.753968E-03 [3.52E-02]     ETOT=    -17.149519  ***
+ *** GNORM=  1.482931E-03               DETOT=    -4.070E-04  ***
+ *** CNSTR=  0.000000E+00                TCPU=         10.35  ***
+ ****************************************************************
+   JUMP=4, TESTING L-BFGS STEP
+     ENERGY DECREASED FROM   -17.149112 TO   -17.149519
+     STEP PASSED WOLFE CONDITIONS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.00541
+     PERFORMED STEP SIZE:    0.00541
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.5079E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   2.0349E-05
+   1  5.895E-04   1.857E-04     -17.149187    3.316E-04      1.01
+   2  7.244E-04   5.566E-05     -17.149490   -3.025E-04      1.12
+   3  1.107E-04   3.405E-05     -17.149521   -3.086E-05      1.12
+   4  1.465E-04   1.488E-05     -17.149529   -8.173E-06      1.13
+   5  7.077E-05   5.246E-06     -17.149531   -1.970E-06      1.14
+   6  3.811E-05   1.976E-06     -17.149531   -3.439E-07      1.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0829 10.0000   8.574E-06 -1.697E-03  5.341E-07
+   2  H  8.5434  8.9512 10.0000  -7.305E-04  1.565E-04 -2.527E-08
+   3  H 11.4566  8.9512 10.0000   7.239E-04  1.628E-04 -6.746E-09
+ ****************************************************************
+ *** TOTAL STEP NR.    47           GEOMETRY STEP NR.      6  ***
+ *** GNMAX=  1.696573E-03 [3.15E-03]     ETOT=    -17.149531  ***
+ *** GNORM=  6.655835E-04               DETOT=    -1.224E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.66  ***
+ ****************************************************************
+   JUMP=4, TESTING L-BFGS STEP
+     ENERGY DECREASED FROM   -17.149519 TO   -17.149531
+     STEP PASSED WOLFE CONDITIONS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.00968
+     PERFORMED STEP SIZE:    0.00968
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.3931E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   6.1183E-07
+   1  7.272E-04   2.195E-04     -17.149098    4.330E-04      1.13
+   2  5.006E-04   6.410E-05     -17.149496   -3.983E-04      1.21
+   3  1.052E-04   3.523E-05     -17.149526   -2.914E-05      1.18
+   4  1.251E-04   1.192E-05     -17.149535   -9.089E-06      1.20
+   5  4.932E-05   3.731E-06     -17.149536   -1.379E-06      1.14
+   6  2.178E-05   1.243E-06     -17.149536   -1.727E-07      1.22
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0866 10.0000   2.082E-06 -4.821E-04 -9.859E-07
+   2  H  8.5495  8.9495 10.0000   4.735E-04  4.775E-05 -8.371E-08
+   3  H 11.4505  8.9495 10.0000  -4.769E-04  5.063E-05 -4.378E-08
+ ****************************************************************
+ *** TOTAL STEP NR.    53           GEOMETRY STEP NR.      7  ***
+ *** GNMAX=  4.820806E-04 [6.10E-03]     ETOT=    -17.149536  ***
+ *** GNORM=  2.766562E-04               DETOT=    -5.047E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.09  ***
+ ****************************************************************
+   JUMP=4, TESTING L-BFGS STEP
+     ENERGY DECREASED FROM   -17.149531 TO   -17.149536
+     STEP PASSED WOLFE CONDITIONS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.00231
+     PERFORMED STEP SIZE:    0.00231
+ WAVEFUNCTION GRADIENT TOLERANCE: 9.6416E-06
+ WAVEFUNCTION ENERGY TOLERANCE:   2.5235E-07
+   1  6.744E-05   1.498E-05     -17.149534    2.124E-06      1.12
+   2  7.592E-05   4.377E-06     -17.149537   -2.475E-06      1.16
+   3  1.492E-05   1.837E-06     -17.149537   -4.252E-07      1.08
+   4  1.172E-05   5.554E-07     -17.149537   -4.760E-08      1.31
+   5  6.377E-06   2.109E-07     -17.149537   -6.786E-09      1.30
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0866 10.0000  -1.525E-05 -4.376E-04  4.970E-06
+   2  H  8.5480  8.9500 10.0000   2.897E-05 -8.858E-05  9.740E-09
+   3  H 11.4520  8.9500 10.0000  -2.272E-05 -9.359E-05 -1.991E-10
+ ****************************************************************
+ *** TOTAL STEP NR.    58           GEOMETRY STEP NR.      8  ***
+ *** GNMAX=  4.376018E-04 [1.54E-03]     ETOT=    -17.149537  ***
+ *** GNORM=  1.526480E-04               DETOT=    -8.306E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.98  ***
+ ****************************************************************
+   JUMP=4, TESTING L-BFGS STEP
+     ENERGY DECREASED FROM   -17.149536 TO   -17.149537
+     STEP PASSED WOLFE CONDITIONS
+   JUMP=2, FORMING L-BFGS STEP
+   JUMP=3, PERFORMING L-BFGS STEP
+     TRUST RADIUS STEP:      0.50000
+     PREDICTED STEP SIZE:    0.00102
+     PERFORMED STEP SIZE:    0.00102
+ WAVEFUNCTION GRADIENT TOLERANCE: 8.7520E-06
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.181E-04   4.041E-05     -17.149521    1.557E-05      1.29
+   2  1.372E-04   1.190E-05     -17.149536   -1.427E-05      1.30
+   3  2.252E-05   7.051E-06     -17.149537   -1.209E-06      1.21
+   4  2.938E-05   2.837E-06     -17.149537   -3.409E-07      1.29
+   5  1.184E-05   9.845E-07     -17.149537   -7.133E-08      1.08
+   6  4.935E-06   3.029E-07     -17.149537   -1.075E-08      1.31
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     8.0000000000
+    IN R-SPACE =                                     8.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =          -17.14953734 A.U.
+ (K+E1+L+N+X)          ENERGY SUM(1) =          -17.14953734 A.U.
+ (K)                  KINETIC ENERGY =           12.82194076 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =          -11.42577821 A.U.
+ (S)                           ESELF =           12.63317221 A.U.
+ (R)                             ESR =            0.81413544 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -16.08677592 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            1.73093346 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -4.18985744 A.U.
+          GRADIENT CORRECTION ENERGY =           -0.24918360 A.U.
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0001 10.0873 10.0000   4.067E-05 -1.083E-04 -1.584E-06
+   2  H  8.5477  8.9505 10.0000  -1.226E-04 -2.051E-04  6.890E-08
+   3  H 11.4523  8.9505 10.0000   9.132E-05 -1.805E-04  5.505E-08
+ ****************************************************************
+ *** TOTAL STEP NR.    64           GEOMETRY STEP NR.      9  ***
+ *** GNMAX=  2.050961E-04 [6.75E-04]     ETOT=    -17.149537  ***
+ *** GNORM=  1.112561E-04               DETOT=    -3.338E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.49  ***
+ ****************************************************************
+ ================================================================
+ =              END OF GEOMETRY OPTIMIZATION                    =
+ ================================================================
+
+
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+ DENSITY WRITTEN TO FILE DENSITY
+ DENSITY WRITTEN TO FILE ELPOT
+
+ CALCULATE ELF FUNCTION 
+ DENSITY WRITTEN TO FILE ELF            
+ ELF: MINIMUM OF ELF   =                              0.00000000
+ ELF: MAXIMUM OF ELF   =                              0.99446614
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0001 10.0873 10.0000   4.067E-05 -1.083E-04 -1.584E-06
+   2  H  8.5477  8.9505 10.0000  -1.226E-04 -2.051E-04  6.890E-08
+   3  H 11.4523  8.9505 10.0000   9.132E-05 -1.805E-04  5.505E-08
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    4.93456E-06         NORM =    3.02895E-07
+ NUCLEAR GRADIENT:
+    MAX. COMPONENT =    2.05096E-04         NORM =    1.11256E-04
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     8.0000000000
+    IN R-SPACE =                                     8.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =          -17.14953734 A.U.
+ (K+E1+L+N+X)          ENERGY SUM(1) =          -17.14957481 A.U.
+ (K)                  KINETIC ENERGY =           12.82190330 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =          -11.42577821 A.U.
+ (S)                           ESELF =           12.63317221 A.U.
+ (R)                             ESR =            0.81413544 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -16.08677592 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            1.73093346 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -4.18985744 A.U.
+          GRADIENT CORRECTION ENERGY =           -0.24918360 A.U.
+
+                           <<<<< ASSUMED BONDS >>>>>
+    2 <-->  1    3 <-->  1
+ TOTAL NUMBER OF MOLECULAR STRUCTURES:  1
+                               BONDS
+ ATOM 1  ATOM 2   TYPE 1   TYPE 2      DISTANCE (BOHR, ANGSTROM)
+    2       1        H        O              1.84437     0.97600
+    3       1        H        O              1.84429     0.97595
+                               ANGLES
+    ATOM NUMBERS        ATOM TYPES       BOND ANGLES(DEGREES)     
+     2   1   3         H     O     H              103.8965
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.02      0.02     90.66     90.66
+ gmopts               1        0.00      0.00     89.45     89.45
+ RGMOPT               1        0.01      0.01     89.45     89.45
+ updwf               64        0.01      0.01     83.39     83.39
+ forcedr             64        0.00      0.00     81.75     81.75
+ forces              64        0.02      0.02     81.75     81.75
+ forces_a            64        0.00      0.00     69.48     69.48
+ rscpot              64        0.00      0.00     69.41     69.41
+ vofrho              65        0.00      0.00     64.72     64.72
+ VOFRHOB             65        0.82      0.82     58.58     58.58
+ INVFFTN            539       31.56     31.56     31.56     31.56
+ GCENER              65       13.52     13.52     26.84     26.84
+ FWFFTN             461       26.12     26.12     26.12     26.12
+ GRADEN              65        2.44      2.44     16.18     16.18
+ vpsi                67        1.34      1.34     12.04     12.04
+ rhoofr              66        1.32      1.32      7.08      7.08
+ VOFRHOA             65        0.28      0.28      6.13      6.13
+ xcener_new          65        0.39      0.39      5.75      5.75
+ lypuu               65        5.36      5.36      5.36      5.36
+ initrun              1        0.00      0.00      3.45      3.45
+ rinitwf              1        0.00      0.00      3.45      3.45
+ ATOMWF               1        0.00      0.00      3.45      3.45
+ RHOPRI               1        1.33      1.33      2.52      2.52
+ odiis               64        1.40      1.40      1.43      1.43
+ ATRHO                1        0.74      0.74      0.83      0.83
+ ppener              65        0.75      0.75      0.75      0.75
+ forces_b            64        0.06      0.06      0.62      0.62
+ EICALC              66        0.58      0.58      0.58      0.58
+ RINFORCE             1        0.00      0.00      0.51      0.51
+ rinit                1        0.00      0.00      0.49      0.49
+ rggen                1        0.01      0.01      0.49      0.49
+ loadpa               1        0.04      0.04      0.47      0.47
+ dist_ksmat           1        0.01      0.01      0.44      0.44
+ potfor              12        0.32      0.32      0.32      0.32
+ NLIN                 2        0.29      0.29      0.29      0.29
+ ovlap               64        0.16      0.16      0.23      0.23
+ ortho               72        0.00      0.00      0.22      0.22
+ rgs                 72        0.17      0.17      0.22      0.22
+ FORMFN               2        0.19      0.19      0.19      0.19
+ fnonloc             67        0.11      0.11      0.19      0.19
+ loadpa_b             1        0.18      0.18      0.18      0.18
+ NUMPW                1        0.18      0.18      0.18      0.18
+ loadpa_c             1        0.17      0.17      0.17      0.17
+ ROTATE              64        0.15      0.15      0.15      0.15
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  1 MINUTES 30.67 SECONDS     
+   ELAPSED TIME :    0 HOURS  1 MINUTES 30.67 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-20 17:30:32.417   
diff --git a/test/unittests/cpmd_4.1/geo_opt/lbfgs/run.sh b/test/unittests/cpmd_4.1/geo_opt/lbfgs/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/lbfgs/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/DENSITY b/test/unittests/cpmd_4.1/geo_opt/sd/DENSITY
new file mode 100644
index 0000000000000000000000000000000000000000..09a69c4b3e26e0f4ea2c3bcda7a4569ccfacabe2
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/sd/DENSITY differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/ELF b/test/unittests/cpmd_4.1/geo_opt/sd/ELF
new file mode 100644
index 0000000000000000000000000000000000000000..63fb72e2bb3e21c472add75ca9a2c7677dec823a
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/sd/ELF differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/ELPOT b/test/unittests/cpmd_4.1/geo_opt/sd/ELPOT
new file mode 100644
index 0000000000000000000000000000000000000000..6dffedd635047b218738ea219f339fa490b6a9be
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/sd/ELPOT differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY
new file mode 100644
index 0000000000000000000000000000000000000000..4f99eaf5c2e088dbe33d8392ccd0990f9250534e
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY
@@ -0,0 +1,3 @@
+      9.999982402546      9.989322647590      9.999999290228             -0.000872683811      0.001512765266      0.000000563913
+      8.547609540601      8.855030247692      9.999999252770              0.000315912382      0.000362282867      0.000000010515
+     11.453561183213      8.853947779037      9.999999016296              0.000315157295     -0.000135206175      0.000000000028
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY.xyz b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..d80e15956b79b150f29eab9e1b63ec958e46cbce
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/sd/GEOMETRY.xyz
@@ -0,0 +1,5 @@
+       3
+GEOMETRY FILE / created by CPMD
+  O      5.291762796418      5.286121897023      5.291771732995             -0.000461804385      0.000800520904      0.000000298410
+  H      4.523200176207      4.685880208546      5.291771713173              0.000167173633      0.000191711837      0.000000005564
+  H      6.060963561336      4.685307390802      5.291771588036              0.000166774058     -0.000071548026      0.000000000015
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/GEO_OPT.xyz b/test/unittests/cpmd_4.1/geo_opt/sd/GEO_OPT.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..cdaa8d9c57799fae71b1382a9bc6094c2e700350
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/sd/GEO_OPT.xyz
@@ -0,0 +1,500 @@
+       3
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+  H      4.519481098154      4.701717201215      5.291772108590
+  H      6.064063157777      4.701717209674      5.291772108590
+       3
+      57
+  O      5.291772110037      5.297057370390      5.291772108590
+  H      4.520302533253      4.700444722985      5.291772108590
+  H      6.063241621606      4.700444756429      5.291772108590
+       3
+      58
+  O      5.291772076632      5.297018233881      5.291772108590
+  H      4.520994109306      4.699353637922      5.291772108590
+  H      6.062550176427      4.699353556882      5.291772108590
+       3
+      59
+  O      5.291772144289      5.296949664733      5.291772108590
+  H      4.521550885487      4.698428935753      5.291772108590
+  H      6.061993135328      4.698429046704      5.291772108590
+       3
+      60
+  O      5.291772039603      5.296850862448      5.291772108588
+  H      4.521989763500      4.697661408930      5.291772108589
+  H      6.061554691175      4.697661099045      5.291772108589
+       3
+      61
+  O      5.291772203309      5.296723071307      5.291772108618
+  H      4.522318919528      4.697026069023      5.291772108580
+  H      6.061224594208      4.697026803491      5.291772108587
+       3
+      62
+  O      5.291771951333      5.296565294362      5.291772108891
+  H      4.522560443243      4.696503900442      5.291772108606
+  H      6.060985261339      4.696502491723      5.291772109074
+       3
+      63
+  O      5.291772269433      5.296377245854      5.291772109490
+  H      4.522722289009      4.696061998337      5.291772111260
+  H      6.060819218747      4.696063809004      5.291772111521
+       3
+      64
+  O      5.291771732311      5.296157391506      5.291772113282
+  H      4.522833346778      4.695683976707      5.291772123815
+  H      6.060715141084      4.695680352297      5.291772130664
+       3
+      65
+  O      5.291772752009      5.295905705831      5.291772107616
+  H      4.522888233929      4.695328877458      5.291772144226
+  H      6.060647350934      4.695335542994      5.291772137105
+       3
+      66
+  O      5.291770650076      5.295621245911      5.291772107233
+  H      4.522940566271      4.695005396917      5.291772150632
+  H      6.060622935597      4.694990252831      5.291772133753
+       3
+      67
+  O      5.291775944209      5.295306640070      5.291772130400
+  H      4.522914954131      4.694629474860      5.291772203051
+  H      6.060579915310      4.694668681251      5.291772071084
+       3
+      68
+  O      5.291761584645      5.294956272713      5.291772113655
+  H      4.523042374606      4.694359696582      5.291772266249
+  H      6.060645147193      4.694247393280      5.291772142904
+       3
+      69
+  O      5.291800233803      5.294438819465      5.291772113902
+  H      4.522685146229      4.693680009961      5.291772214803
+  H      6.060407614666      4.694035613177      5.291772156091
+       3
+      70
+  O      5.291667680258      5.293872938540      5.291772125570
+  H      4.523718955790      4.693948754717      5.291772240411
+  H      6.061412448439      4.692699840972      5.291772065156
+       3
+      71
+  O      5.292180468207      5.293249219274      5.291772094081
+  H      4.519664065613      4.690147216981      5.291772255732
+  H      6.057556511423      4.695124776339      5.291771799953
+       3
+      72
+  O      5.291221646187      5.292865496933      5.291772043144
+  H      4.527550843022      4.696016398087      5.291772128893
+  H      6.065295927456      4.688703809966      5.291771749604
+       3
+      73
+  O      5.291919120123      5.292701044033      5.291772033669
+  H      4.521704386671      4.691266774359      5.291772120772
+  H      6.059708616727      4.692929425940      5.291771729771
+       3
+      74
+  O      5.291754560934      5.292494716889      5.291772036728
+  H      4.523277248563      4.692333663844      5.291772085462
+  H      6.061005051459      4.691695626163      5.291771745977
+       3
+      75
+  O      5.291832453560      5.292297074681      5.291771976746
+  H      4.522675744484      4.691663715900      5.291772086257
+  H      6.060499547117      4.691900779450      5.291771610166
+       3
+      76
+  O      5.291774125167      5.292107460926      5.291771975658
+  H      4.523038847828      4.691732472546      5.291772146375
+  H      6.060811543578      4.691437514310      5.291771600089
+       3
+      77
+  O      5.291824686035      5.291900860358      5.291771980833
+  H      4.522749077124      4.691276917032      5.291772105347
+  H      6.060520287532      4.691439467864      5.291771642571
+       3
+      78
+  O      5.291774503301      5.291674795765      5.291771961065
+  H      4.523065999897      4.691281763468      5.291772011563
+  H      6.060809401512      4.690967162935      5.291771682340
+       3
+      79
+  O      5.291836143886      5.291431818422      5.291771941565
+  H      4.522690581655      4.690725491000      5.291771995975
+  H      6.060434936608      4.691001587455      5.291771613847
+       3
+      80
+  O      5.291749371212      5.291166882697      5.291771916696
+  H      4.523253287163      4.690887785348      5.291771951211
+  H      6.060967940079      4.690301063073      5.291771696179
+       3
+      81
+  O      5.291896477642      5.290885355599      5.291771848817
+  H      4.522313132124      4.689848367239      5.291771906431
+  H      6.060045839155      4.690728812440      5.291771590503
+       3
+      82
+  O      5.291662978812      5.290485145080      5.291771855151
+  H      4.524132870970      4.690947058603      5.291771858689
+  H      6.061796211158      4.689016525812      5.291771609478
+       3
+      83
+  O      5.291888723916      5.290295919126      5.291771877050
+  H      4.522332285592      4.689352139262      5.291771924055
+  H      6.060139861891      4.690144686179      5.291771687132
+       3
+      84
+  O      5.291768011302      5.290074831228      5.291771902134
+  H      4.523261348421      4.689884905671      5.291771972765
+  H      6.060995961223      4.689262899742      5.291771713025
+       3
+      85
+  O      5.291877814110      5.289884739368      5.291771895526
+  H      4.522580666032      4.689131130920      5.291772087476
+  H      6.060387481764      4.689526425725      5.291771719790
+       3
+      86
+  O      5.291770385770      5.289663444920      5.291771878363
+  H      4.523264224556      4.689432064893      5.291771992936
+  H      6.060980963646      4.688821166092      5.291771644524
+       3
+      87
+  O      5.291896711060      5.289436482078      5.291771851912
+  H      4.522477847778      4.688564944937      5.291771944267
+  H      6.060256101608      4.689145850500      5.291771623537
+       3
+      88
+  O      5.291761337539      5.289119516787      5.291771813588
+  H      4.523560206910      4.689137820422      5.291771829820
+  H      6.061226163229      4.688102532751      5.291771587053
+       3
+      89
+  O      5.291966085969      5.288791814417      5.291771826952
+  H      4.521897143124      4.687518709136      5.291771841395
+  H      6.059798378800      4.688920143722      5.291771550668
+       3
+      90
+  O      5.291610532941      5.288407654278      5.291771791756
+  H      4.524802771064      4.689426662567      5.291771726803
+  H      6.062348188107      4.686529968045      5.291771481194
+       3
+      91
+  O      5.291921381953      5.288221876621      5.291771777021
+  H      4.522110767903      4.687144471613      5.291771745640
+  H      6.059995242982      4.688219522189      5.291771470519
+       3
+      92
+  O      5.291784426157      5.288003759056      5.291771784658
+  H      4.523324928483      4.687900277819      5.291771737415
+  H      6.061076484152      4.687153324817      5.291771468003
+       3
+      93
+  O      5.291880627422      5.287788543119      5.291771783143
+  H      4.522581951134      4.687091528807      5.291771763328
+  H      6.060410235287      4.687459344790      5.291771537692
+       3
+      94
+  O      5.291782234900      5.287591312117      5.291771757201
+  H      4.523215294192      4.687347813801      5.291771755468
+  H      6.060979261909      4.686767366449      5.291771543514
+       3
+      95
+  O      5.291895141523      5.287376305462      5.291771768253
+  H      4.522543121047      4.686571145716      5.291771793759
+  H      6.060300907200      4.687055187236      5.291771659717
+       3
+      96
+  O      5.291748248436      5.287143351705      5.291771787159
+  H      4.523468221371      4.687039169676      5.291771680260
+  H      6.061185236120      4.686096890644      5.291771618588
+       3
+      97
+  O      5.291931739489      5.286829121875      5.291771778830
+  H      4.522091668866      4.685674391439      5.291771733986
+  H      6.059810491985      4.686899419789      5.291771629731
+       3
+      98
+  O      5.291626838904      5.286491895085      5.291771765688
+  H      4.524386977695      4.687159046134      5.291771707854
+  H      6.062175055286      4.684711967980      5.291771705805
+       3
+      99
+  O      5.291882027300      5.286307422404      5.291771740767
+  H      4.522330286626      4.685372417363      5.291771662532
+  H      6.060092998160      4.686184131656      5.291771675133
+       3
+     100
+  O      5.291762796418      5.286121897023      5.291771732995
+  H      4.523200176207      4.685880208546      5.291771713173
+  H      6.060963561336      4.685307390802      5.291771588036
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/LATEST b/test/unittests/cpmd_4.1/geo_opt/sd/LATEST
new file mode 100644
index 0000000000000000000000000000000000000000..1039daebe5a3d881a9c4dc744caaed2dc18ab9ff
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/sd/LATEST
@@ -0,0 +1,2 @@
+./RESTART.1                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                     
+         101
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/RESTART.1 b/test/unittests/cpmd_4.1/geo_opt/sd/RESTART.1
new file mode 100644
index 0000000000000000000000000000000000000000..8a585bbe7ac219df546162c05c0b0a559081f177
Binary files /dev/null and b/test/unittests/cpmd_4.1/geo_opt/sd/RESTART.1 differ
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/input.inp b/test/unittests/cpmd_4.1/geo_opt/sd/input.inp
new file mode 100755
index 0000000000000000000000000000000000000000..c8126f5e55f292df993c5a0d5634e9509908fc6c
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/sd/input.inp
@@ -0,0 +1,68 @@
+&INFO
+single water molecule with pbc.
+geometry using adaptive convergence and
+linear scaling geometry optimizer.
+part 1 of visualization output.
+&END
+
+&CPMD
+  OPTIMIZE GEOMETRY XYZ
+  HESSIAN UNITY
+  CONVERGENCE GEOMETRY
+   3.0d-4
+  CONVERGENCE ORBITALS
+   1.0d-7
+  CONVERGENCE INITIAL
+   1.0d-5
+  CONVERGENCE ADAPT
+   0.02
+  CONVERGENCE ENERGY
+   0.05
+
+  STEEPEST DESCENT IONS
+
+  MAXSTEP
+   100
+  MAXCPUTIME
+   1500
+
+  PRINT ENERGY ETOT1 ON
+  PRINT ENERGY ETOT2 ON
+
+  STRUCTURE BONDS ANGLES
+
+  ELF PARAMETERS
+    0.0  0.0
+  RHOOUT
+  ELECTROSTATIC POTENTIAL
+&END
+
+&DFT
+  FUNCTIONAL BLYP
+  GC-CUTOFF
+   1.0d-06
+&END
+
+&SYSTEM
+  SYMMETRY
+   1
+  CELL
+   20.0   1.0   1.0  0.0  0.0  0.0
+  CUTOFF
+   70.0
+&END
+
+&ATOMS
+
+*O_MT_BLYP.psp KLEINMAN-BYLANDER
+   LMAX=P
+   1
+   10.0    10.0    10.0
+
+*H_CVB_BLYP.psp
+   LMAX=S
+    2
+    8.5     9.0    10.0
+   11.5     9.0    10.0
+
+&END
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/output.out b/test/unittests/cpmd_4.1/geo_opt/sd/output.out
new file mode 100644
index 0000000000000000000000000000000000000000..bbb7c2a478949f531a177b65a6e60e48e01d2f01
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/sd/output.out
@@ -0,0 +1,2315 @@
+ cp_groups: we are using a 1 x 1 grid (groups x nprocs).
+ PROGRAM CPMD STARTED AT: 2016-07-20 17:47:29.423   
+ SETCNST| USING: CODATA 2006 UNITS
+
+
+               ******  ******    ****  ****  ******   
+              *******  *******   **********  *******  
+             ***       **   ***  ** **** **  **   *** 
+             **        **   ***  **  **  **  **    ** 
+             **        *******   **      **  **    ** 
+             ***       ******    **      **  **   *** 
+              *******  **        **      **  *******  
+               ******  **        **      **  ******   
+
+                          VERSION 4.1-rUnversioned directory
+
+                            COPYRIGHT
+                      IBM RESEARCH DIVISION
+                MPI FESTKOERPERFORSCHUNG STUTTGART
+
+                       The CPMD consortium
+                  Home Page: http://www.cpmd.org
+               Mailing List: cpmd-list@cpmd.org
+                     E-mail: cpmd@cpmd.org
+
+
+                  ***  Jun 22 2016 -- 12:41:05  ***
+
+ THE INPUT FILE IS:                                     input.inp
+ THIS JOB RUNS ON:                                      lenovo700
+ THE CURRENT DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/sd
+ THE TEMPORARY DIRECTORY IS: 
+ /home/lauri/Dropbox/nomad-dev/nomad-lab-base/parsers/cpmd/test/unittests/cpmd_4.1/geo_opt/sd
+ THE PROCESS ID IS:                                         21029
+ THE JOB WAS SUBMITTED BY:                                  lauri
+
+
+ ******************************************************************************
+ * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
+ ******************************************************************************
+ * single water molecule with pbc.                                            *
+ * geometry using adaptive convergence and                                    *
+ * linear scaling geometry optimizer.                                         *
+ * part 1 of visualization output.                                            *
+ ******************************************************************************
+
+ OPTIMIZATION OF IONIC POSITIONS
+
+ USING SEED       123456 TO INIT. PSEUDO RANDOM NUMBER GEN.
+ PATH TO THE RESTART FILES:                                    ./
+ GRAM-SCHMIDT ORTHOGONALIZATION
+ MAXIMUM NUMBER OF STEPS:                               100 STEPS
+ MAXIMUM NUMBER OF ITERATIONS FOR SC:                 10000 STEPS
+ PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
+ STORE INTERMEDIATE RESULTS EVERY     10001 SELF-CONSISTENT STEPS
+ NUMBER OF DISTINCT RESTART FILES:                              1
+ TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
+ STORE ELECTRON DENSITY AT THE END OF THE RUN
+ PRINT ELECTROSTATIC POTENTIAL
+ FICTITIOUS ELECTRON MASS:                               400.0000
+ TIME STEP FOR ELECTRONS:                                  5.0000
+ TIME STEP FOR IONS:                                       5.0000
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-07
+ CONVERGENCE CRITERIA FOR WAVEFUNCTION RELATIVE TO 
+ GRADIENT ON IONS:                                     2.0000E-02
+ CONVERGENCE CRITERIA FOR RELAVTIVE WAVEFUNCTION 
+ ENERGY CHANGE:                                        5.0000E-02
+ WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
+ THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
+ MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
+ STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
+ FULL ELECTRONIC GRADIENT IS USED 
+ CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:     3.000000E-04
+ GEOMETRY OPTIMIZATION BY STEEPEST DESCENT
+GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz
+ INITIAL HESSIAN IS UNIT MATRIX 
+ SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
+    NUMBER OF SPLINE POINTS:                                 5000
+
+ ================================================================
+ =               UNKNOWN KEYWORDS IN SECTION &CPMD              =
+ =   MAXCPUTIME                                                 =
+ =                        1500                                  =
+ ================================================================
+
+
+ EXCHANGE CORRELATION FUNCTIONALS 
+    LDA EXCHANGE:                        SLATER (ALPHA = 0.66667)
+    LDA CORRELATION:                             LEE, YANG & PARR
+       [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37785 (1988)]
+    GRADIENT CORRECTED FUNCTIONAL
+    DENSITY THRESHOLD:                                1.00000E-06
+    EXCHANGE ENERGY
+       [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
+       PARAMETER BETA:                                   0.004200
+    CORRELATION ENERGY
+       [LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
+
+ ***     DETSP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ***************************** ATOMS ****************************
+   NR   TYPE        X(BOHR)        Y(BOHR)        Z(BOHR)     MBL
+    1      O      10.000000      10.000000      10.000000       3
+    2      H       8.500000       9.000000      10.000000       3
+    3      H      11.500000       9.000000      10.000000       3
+ ****************************************************************
+
+ NUMBER OF STATES:                                              4
+ NUMBER OF ELECTRONS:                                     8.00000
+ CHARGE:                                                  0.00000
+ ELECTRON TEMPERATURE(KELVIN):                            0.00000
+ OCCUPATION
+  2.0  2.0  2.0  2.0
+
+    ============================================================  
+    |    Pseudopotential Report     Thu Nov 30 13:19:26 1995   |  
+    ------------------------------------------------------------  
+    |  Atomic Symbol                   :   O                   |  
+    |  Atomic Number                   :   8                   |  
+    |  Number of core states           :   1                   |  
+    |  Number of valence states        :   2                   |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Lee-Yang-Parr                      |  
+    |     Exchange GC     : Becke (1988)                       |  
+    |     Correlation GC  : Lee-Yang-Parr                      |  
+    |  Electron Configuration :   N   L  Occupation            |  
+    |                             1   S    2.0000              |  
+    |                             2   S    2.0000              |  
+    |                             2   P    4.0000              |  
+    |  Full Potential Total Energy   -75.023693                |  
+    |  Trouiller-Martins normconserving PP                     |  
+    |     n    l        rc       energy                        |  
+    |     2    S    1.0500      -.87404                        |  
+    |     2    P    1.0500      -.33186                        |  
+    |     3    D    1.0500      -.33186                        |  
+    |  Number of Mesh Points :   631                           |  
+    |  Pseudoatom Total Energy  -15.775323                     |  
+    ============================================================  
+
+    ============================================================  
+    |  hydrogen pseudopotential with                           |  
+    |  Exchange-Correlation Functional :                       |  
+    |     Slater exchange :   .6667                            |  
+    |     LDA correlation : Lee-Yang-Parr                      |  
+    |     Exchange GC     : Becke (1988)                       |  
+    |     Correlation GC  : Lee-Yang-Parr                      |  
+    |  Von Barth-Car normconserving PP after P. Giannozzi      |  
+    |  ALPHA(CORE):     .25                                    |  
+    |     .2829559     -1.961599       .4051810                |  
+    |  Note this is the PP used by Michiel Sprik               |  
+    ============================================================  
+
+ ****************************************************************
+ *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
+ *      O    15.9994   1.2000  NO     KLEINMAN      S  NONLOCAL *
+ *                                                  P     LOCAL *
+ *      H     1.0080   1.2000  NO                   S     LOCAL *
+ ****************************************************************
+
+
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+  NCPU     NGW     NHG  PLANES  GXRAYS  HXRAYS ORBITALS Z-PLANES
+     0   39559  316426     108    2233    8929       4       1
+                G=0 COMPONENT ON PROCESSOR :     0
+ PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
+
+ ***    loadpa| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+ NUMBER OF CPUS PER TASK                                        1
+ OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
+
+ ***     rggen| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ ************************** SUPERCELL ***************************
+ SYMMETRY:                                           SIMPLE CUBIC
+ LATTICE CONSTANT(a.u.):                                 20.00000
+ CELL DIMENSION:  20.0000  1.0000  1.0000  0.0000  0.0000  0.0000
+ VOLUME(OMEGA IN BOHR^3):                              8000.00000
+ LATTICE VECTOR A1(BOHR):           20.0000     0.0000     0.0000
+ LATTICE VECTOR A2(BOHR):            0.0000    20.0000     0.0000
+ LATTICE VECTOR A3(BOHR):            0.0000     0.0000    20.0000
+ RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0500     0.0000     0.0000
+ RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0500     0.0000
+ RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0500
+ REAL SPACE MESH:                   108          108          108
+ WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
+ DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
+ NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             39559
+ NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 316426
+ ****************************************************************
+
+ ***  RINFORCE| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***    FFTPRP| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ GENERATE ATOMIC BASIS SET
+      O        SLATER ORBITALS
+        2S        ALPHA=   2.2458      OCCUPATION= 2.00
+        2P        ALPHA=   2.2266      OCCUPATION= 4.00
+      H        SLATER ORBITALS
+        1S        ALPHA=   1.0000      OCCUPATION= 1.00
+
+
+ INITIALIZATION TIME:                                1.25 SECONDS
+
+ ***    GMOPTS| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ***     PHFAC| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS
+ ***    ATOMWF| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+ ATRHO| CHARGE(R-SPACE):    8.000000 (G-SPACE):    8.000000
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   2  H  8.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   3  H 11.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   2  H  8.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+   3  H 11.5000  9.0000 10.0000   0.000E+00  0.000E+00  0.000E+00
+ DEFAULT WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-04
+ CPU TIME FOR INITIALIZATION                         4.10 SECONDS
+
+
+ ================================================================
+ =                  GEOMETRY OPTIMIZATION                       =
+ ================================================================
+ NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
+ EWALD| SUM IN REAL SPACE OVER                      1* 1* 1 CELLS
+   1  3.971E-02   4.702E-03     -16.768409   -1.677E+01      1.87
+   2  2.360E-02   1.912E-03     -17.066259   -2.978E-01      1.60
+   3  8.521E-03   8.789E-04     -17.130679   -6.442E-02      1.58
+   4  5.077E-03   4.267E-04     -17.144081   -1.340E-02      1.58
+   5  3.113E-03   1.677E-04     -17.146522   -2.441E-03      1.57
+   6  1.407E-03   8.565E-05     -17.147088   -5.660E-04      1.59
+   7  4.687E-04   4.874E-05     -17.147241   -1.527E-04      1.66
+   8  3.019E-04   2.686E-05     -17.147295   -5.437E-05      1.65
+   9  1.315E-04   1.366E-05     -17.147313   -1.771E-05      1.67
+  10  9.306E-05   5.817E-06     -17.147316   -3.781E-06      1.69
+  11  3.547E-05   1.936E-06     -17.147317   -6.733E-07      1.66
+  12  1.322E-05   9.842E-07     -17.147317   -8.306E-08      1.70
+  13  4.116E-06   6.286E-07     -17.147317   -1.918E-08      1.81
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000  -7.391E-13 -3.295E-02 -2.438E-15
+   2  H  8.5000  9.0000 10.0000   6.977E-03  1.772E-02  5.020E-14
+   3  H 11.5000  9.0000 10.0000  -6.977E-03  1.772E-02  8.647E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    13           GEOMETRY STEP NR.      1  ***
+ *** GNMAX=  3.295382E-02                ETOT=    -17.147317  ***
+ *** GNORM=  1.418573E-02               DETOT=     0.000E+00  ***
+ *** CNSTR=  0.000000E+00                TCPU=         21.65  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.5908E-04
+   1  1.549E-05   3.010E-06     -17.147328   -1.067E-05      1.66
+   2  2.114E-05   1.084E-06     -17.147328   -8.510E-08      1.67
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0000 10.0000  -7.382E-13 -3.249E-02 -4.307E-15
+   2  H  8.4999  8.9998 10.0000   6.931E-03  1.764E-02  5.013E-14
+   3  H 11.5001  8.9998 10.0000  -6.931E-03  1.764E-02  8.503E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    15           GEOMETRY STEP NR.      2  ***
+ *** GNMAX=  3.248798E-02 [2.41E-04]     ETOT=    -17.147328  ***
+ *** GNORM=  1.404008E-02               DETOT=    -1.075E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.33  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.4976E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   5.3754E-07
+   1  1.695E-05   3.677E-06     -17.147339   -1.158E-05      1.05
+   2  2.016E-05   1.318E-06     -17.147340   -1.221E-07      1.12
+   3  3.125E-06   6.091E-07     -17.147340   -3.791E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0001 10.0000  -7.412E-13 -3.224E-02 -6.306E-15
+   2  H  8.4998  8.9995 10.0000   6.762E-03  1.752E-02  4.997E-14
+   3  H 11.5002  8.9995 10.0000  -6.762E-03  1.752E-02  8.150E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    18           GEOMETRY STEP NR.      3  ***
+ *** GNMAX=  3.224174E-02 [2.64E-04]     ETOT=    -17.147340  ***
+ *** GNORM=  1.392496E-02               DETOT=    -1.174E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.25  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.4483E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   5.8702E-07
+   1  1.771E-05   3.716E-06     -17.147352   -1.253E-05      1.03
+   2  2.134E-05   1.290E-06     -17.147352   -1.319E-07      1.17
+   3  3.300E-06   6.076E-07     -17.147352   -3.536E-08      1.19
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0001 10.0000  -7.443E-13 -3.208E-02 -7.909E-15
+   2  H  8.4997  8.9992 10.0000   6.651E-03  1.744E-02  4.990E-14
+   3  H 11.5003  8.9992 10.0000  -6.651E-03  1.744E-02  8.013E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    21           GEOMETRY STEP NR.      4  ***
+ *** GNMAX=  3.208455E-02 [2.88E-04]     ETOT=    -17.147352  ***
+ *** GNORM=  1.384876E-02               DETOT=    -1.270E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.39  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.4169E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   6.3485E-07
+   1  1.892E-05   4.058E-06     -17.147366   -1.359E-05      1.02
+   2  2.278E-05   1.395E-06     -17.147366   -1.584E-07      1.03
+   3  3.866E-06   6.680E-07     -17.147366   -4.072E-08      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0001 10.0000  -7.445E-13 -3.187E-02 -1.118E-14
+   2  H  8.4996  8.9989 10.0000   6.530E-03  1.734E-02  4.854E-14
+   3  H 11.5004  8.9989 10.0000  -6.530E-03  1.734E-02  7.871E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    24           GEOMETRY STEP NR.      5  ***
+ *** GNMAX=  3.186962E-02 [3.16E-04]     ETOT=    -17.147366  ***
+ *** GNORM=  1.375415E-02               DETOT=    -1.379E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.11  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.3739E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   6.8954E-07
+   1  2.057E-05   4.436E-06     -17.147381   -1.472E-05      1.05
+   2  2.489E-05   1.522E-06     -17.147381   -1.897E-07      1.14
+   3  4.075E-06   7.313E-07     -17.147381   -4.829E-08      1.17
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0002 10.0000  -6.566E-13 -3.163E-02 -1.626E-14
+   2  H  8.4994  8.9985 10.0000   6.398E-03  1.724E-02  4.496E-14
+   3  H 11.5006  8.9985 10.0000  -6.398E-03  1.724E-02  7.730E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    27           GEOMETRY STEP NR.      6  ***
+ *** GNMAX=  3.163479E-02 [3.46E-04]     ETOT=    -17.147381  ***
+ *** GNORM=  1.365117E-02               DETOT=    -1.496E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.37  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.3270E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   7.4797E-07
+   1  2.235E-05   4.837E-06     -17.147397   -1.592E-05      1.19
+   2  2.696E-05   1.657E-06     -17.147397   -2.259E-07      1.07
+   3  4.564E-06   7.992E-07     -17.147397   -5.694E-08      1.12
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0002 10.0000  -4.793E-13 -3.138E-02 -1.985E-14
+   2  H  8.4993  8.9982 10.0000   6.256E-03  1.713E-02  4.354E-14
+   3  H 11.5007  8.9982 10.0000  -6.256E-03  1.713E-02  7.369E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    30           GEOMETRY STEP NR.      7  ***
+ *** GNMAX=  3.137951E-02 [3.78E-04]     ETOT=    -17.147397  ***
+ *** GNORM=  1.353940E-02               DETOT=    -1.621E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.39  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.2759E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   8.1030E-07
+   1  2.432E-05   5.275E-06     -17.147414   -1.720E-05      1.02
+   2  2.952E-05   1.805E-06     -17.147415   -2.687E-07      1.12
+   3  4.962E-06   8.719E-07     -17.147415   -6.753E-08      1.10
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0003 10.0000  -4.843E-13 -3.110E-02 -2.273E-14
+   2  H  8.4991  8.9978 10.0000   6.101E-03  1.701E-02  4.216E-14
+   3  H 11.5009  8.9978 10.0000  -6.101E-03  1.701E-02  7.231E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    33           GEOMETRY STEP NR.      8  ***
+ *** GNMAX=  3.110157E-02 [4.13E-04]     ETOT=    -17.147415  ***
+ *** GNORM=  1.341811E-02               DETOT=    -1.753E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.26  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.2203E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   8.7658E-07
+   1  2.637E-05   5.746E-06     -17.147433   -1.854E-05      1.03
+   2  3.188E-05   1.961E-06     -17.147434   -3.192E-07      1.05
+   3  5.419E-06   9.489E-07     -17.147434   -7.950E-08      1.09
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0003 10.0000  -4.874E-13 -3.080E-02 -2.417E-14
+   2  H  8.4990  8.9973 10.0000   5.934E-03  1.688E-02  4.081E-14
+   3  H 11.5010  8.9973 10.0000  -5.934E-03  1.688E-02  7.092E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    36           GEOMETRY STEP NR.      9  ***
+ *** GNMAX=  3.080039E-02 [4.51E-04]     ETOT=    -17.147434  ***
+ *** GNORM=  1.328676E-02               DETOT=    -1.894E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.17  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.1601E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   9.4684E-07
+   1  2.861E-05   6.255E-06     -17.147454   -1.995E-05      1.06
+   2  3.460E-05   2.130E-06     -17.147454   -3.786E-07      1.08
+   3  5.901E-06   1.033E-06     -17.147454   -9.344E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0004 10.0000  -3.994E-13 -3.047E-02 -2.818E-14
+   2  H  8.4988  8.9968 10.0000   5.753E-03  1.674E-02  3.725E-14
+   3  H 11.5012  8.9968 10.0000  -5.753E-03  1.674E-02  6.949E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    39           GEOMETRY STEP NR.     10  ***
+ *** GNMAX=  3.047470E-02 [4.92E-04]     ETOT=    -17.147454  ***
+ *** GNORM=  1.314488E-02               DETOT=    -2.042E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.21  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.0949E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0210E-06
+   1  3.100E-05   6.802E-06     -17.147476   -2.142E-05      1.03
+   2  3.743E-05   2.313E-06     -17.147476   -4.478E-07      1.03
+   3  6.431E-06   1.124E-06     -17.147476   -1.099E-07      1.10
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0004 10.0000  -4.050E-13 -3.012E-02 -3.168E-14
+   2  H  8.4986  8.9963 10.0000   5.559E-03  1.658E-02  3.585E-14
+   3  H 11.5014  8.9963 10.0000  -5.559E-03  1.658E-02  6.584E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    42           GEOMETRY STEP NR.     11  ***
+ *** GNMAX=  3.011936E-02 [5.37E-04]     ETOT=    -17.147476  ***
+ *** GNORM=  1.299089E-02               DETOT=    -2.198E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.16  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.0239E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0991E-06
+   1  3.351E-05   7.389E-06     -17.147499   -2.296E-05      1.10
+   2  4.027E-05   2.505E-06     -17.147500   -5.295E-07      1.06
+   3  6.852E-06   1.220E-06     -17.147500   -1.282E-07      1.10
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0005 10.0000  -3.185E-13 -2.974E-02 -3.490E-14
+   2  H  8.4984  8.9957 10.0000   5.349E-03  1.641E-02  3.449E-14
+   3  H 11.5016  8.9957 10.0000  -5.349E-03  1.641E-02  6.447E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    45           GEOMETRY STEP NR.     12  ***
+ *** GNMAX=  2.973781E-02 [5.85E-04]     ETOT=    -17.147500  ***
+ *** GNORM=  1.282548E-02               DETOT=    -2.362E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.27  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.9476E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.1808E-06
+   1  3.619E-05   8.016E-06     -17.147524   -2.455E-05      1.06
+   2  4.358E-05   2.712E-06     -17.147525   -6.232E-07      1.09
+   3  7.488E-06   1.324E-06     -17.147525   -1.499E-07      1.09
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0006 10.0000  -3.236E-13 -2.933E-02 -3.819E-14
+   2  H  8.4982  8.9951 10.0000   5.124E-03  1.623E-02  3.310E-14
+   3  H 11.5018  8.9951 10.0000  -5.124E-03  1.623E-02  6.304E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    48           GEOMETRY STEP NR.     13  ***
+ *** GNMAX=  2.932638E-02 [6.37E-04]     ETOT=    -17.147525  ***
+ *** GNORM=  1.264760E-02               DETOT=    -2.532E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.24  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.8653E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.2659E-06
+   1  3.900E-05   8.687E-06     -17.147551   -2.618E-05      1.04
+   2  4.699E-05   2.931E-06     -17.147552   -7.327E-07      1.04
+   3  7.959E-06   1.435E-06     -17.147552   -1.742E-07      1.12
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0006 10.0000  -3.279E-13 -2.888E-02 -4.469E-14
+   2  H  8.4980  8.9944 10.0000   4.882E-03  1.604E-02  2.942E-14
+   3  H 11.5020  8.9944 10.0000  -4.882E-03  1.604E-02  5.808E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    51           GEOMETRY STEP NR.     14  ***
+ *** GNMAX=  2.888130E-02 [6.93E-04]     ETOT=    -17.147552  ***
+ *** GNORM=  1.245606E-02               DETOT=    -2.708E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.21  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.7763E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.3542E-06
+   1  4.191E-05   9.404E-06     -17.147580   -2.784E-05      1.10
+   2  5.039E-05   3.160E-06     -17.147581   -8.601E-07      1.08
+   3  8.794E-06   1.553E-06     -17.147581   -2.011E-07      1.06
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0007 10.0000  -2.422E-13 -2.841E-02 -4.907E-14
+   2  H  8.4978  8.9936 10.0000   4.624E-03  1.583E-02  2.796E-14
+   3  H 11.5022  8.9936 10.0000  -4.624E-03  1.583E-02  5.539E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    54           GEOMETRY STEP NR.     15  ***
+ *** GNMAX=  2.840560E-02 [7.53E-04]     ETOT=    -17.147581  ***
+ *** GNORM=  1.225140E-02               DETOT=    -2.891E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.25  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.6811E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.4453E-06
+   1  4.500E-05   1.016E-05     -17.147611   -2.953E-05      1.10
+   2  5.418E-05   3.404E-06     -17.147612   -1.005E-06      1.23
+   3  9.418E-06   1.679E-06     -17.147612   -2.324E-07      1.11
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0008 10.0000  -2.474E-13 -2.789E-02 -5.457E-14
+   2  H  8.4975  8.9928 10.0000   4.349E-03  1.561E-02  2.649E-14
+   3  H 11.5025  8.9928 10.0000  -4.349E-03  1.561E-02  5.047E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    57           GEOMETRY STEP NR.     16  ***
+ *** GNMAX=  2.789184E-02 [8.18E-04]     ETOT=    -17.147612  ***
+ *** GNORM=  1.203186E-02               DETOT=    -3.077E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.45  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.5784E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.5385E-06
+   1  4.820E-05   1.097E-05     -17.147643   -3.123E-05      1.26
+   2  5.744E-05   3.659E-06     -17.147644   -1.173E-06      1.31
+   3  1.021E-05   1.811E-06     -17.147645   -2.666E-07      1.25
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0009 10.0000  -2.539E-13 -2.735E-02 -5.934E-14
+   2  H  8.4973  8.9919 10.0000   4.056E-03  1.537E-02  2.507E-14
+   3  H 11.5027  8.9919 10.0000  -4.056E-03  1.537E-02  4.776E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    60           GEOMETRY STEP NR.     17  ***
+ *** GNMAX=  2.734534E-02 [8.87E-04]     ETOT=    -17.147645  ***
+ *** GNORM=  1.179864E-02               DETOT=    -3.267E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.83  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.4691E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.6334E-06
+   1  5.152E-05   1.182E-05     -17.147677   -3.292E-05      1.18
+   2  6.163E-05   3.925E-06     -17.147679   -1.364E-06      1.21
+   3  1.081E-05   1.950E-06     -17.147679   -3.043E-07      1.24
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0010 10.0000  -8.021E-14 -2.676E-02 -6.544E-14
+   2  H  8.4970  8.9909 10.0000   3.746E-03  1.511E-02  2.140E-14
+   3  H 11.5030  8.9909 10.0000  -3.746E-03  1.511E-02  4.281E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    63           GEOMETRY STEP NR.     18  ***
+ *** GNMAX=  2.676119E-02 [9.61E-04]     ETOT=    -17.147679  ***
+ *** GNORM=  1.155063E-02               DETOT=    -3.458E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.63  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.3522E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.7292E-06
+   1  5.471E-05   1.271E-05     -17.147714   -3.458E-05      1.28
+   2  6.493E-05   4.199E-06     -17.147715   -1.581E-06      1.09
+   3  1.176E-05   2.098E-06     -17.147716   -3.451E-07      1.10
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0012 10.0000  -8.617E-14 -2.614E-02 -6.952E-14
+   2  H  8.4968  8.9899 10.0000   3.420E-03  1.483E-02  1.993E-14
+   3  H 11.5032  8.9899 10.0000  -3.420E-03  1.483E-02  4.012E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    66           GEOMETRY STEP NR.     19  ***
+ *** GNMAX=  2.614133E-02 [1.04E-03]     ETOT=    -17.147716  ***
+ *** GNORM=  1.128819E-02               DETOT=    -3.651E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.48  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.2283E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.8253E-06
+   1  5.814E-05   1.365E-05     -17.147752   -3.620E-05      1.07
+   2  6.894E-05   4.483E-06     -17.147754   -1.827E-06      1.16
+   3  1.258E-05   2.249E-06     -17.147754   -3.899E-07      1.24
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0013 10.0000  -9.043E-14 -2.548E-02 -6.324E-14
+   2  H  8.4965  8.9888 10.0000   3.076E-03  1.454E-02 -1.639E-14
+   3  H 11.5035  8.9888 10.0000  -3.076E-03  1.454E-02  3.408E-16
+ ****************************************************************
+ *** TOTAL STEP NR.    69           GEOMETRY STEP NR.     20  ***
+ *** GNMAX=  2.548014E-02 [1.12E-03]     ETOT=    -17.147754  ***
+ *** GNORM=  1.101045E-02               DETOT=    -3.841E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.47  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.0960E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   1.9207E-06
+   1  6.158E-05   1.462E-05     -17.147792   -3.776E-05      1.21
+   2  7.276E-05   4.774E-06     -17.147794   -2.101E-06      1.25
+   3  1.336E-05   2.406E-06     -17.147794   -4.376E-07      1.13
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0014 10.0000  -9.669E-14 -2.479E-02 -5.123E-14
+   2  H  8.4963  8.9876 10.0000   2.718E-03  1.423E-02 -4.830E-14
+   3  H 11.5037  8.9876 10.0000  -2.718E-03  1.423E-02 -3.290E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    72           GEOMETRY STEP NR.     21  ***
+ *** GNMAX=  2.478767E-02 [1.21E-03]     ETOT=    -17.147794  ***
+ *** GNORM=  1.072005E-02               DETOT=    -4.030E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.59  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 4.9575E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.0148E-06
+   1  6.491E-05   1.564E-05     -17.147834   -3.923E-05      1.19
+   2  7.666E-05   5.072E-06     -17.147836   -2.409E-06      1.03
+   3  1.433E-05   2.571E-06     -17.147836   -4.883E-07      1.22
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0016 10.0000  -1.024E-13 -2.405E-02 -5.156E-14
+   2  H  8.4960  8.9863 10.0000   2.344E-03  1.390E-02 -4.284E-14
+   3  H 11.5040  8.9863 10.0000  -2.344E-03  1.390E-02 -2.751E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    75           GEOMETRY STEP NR.     22  ***
+ *** GNMAX=  2.405181E-02 [1.30E-03]     ETOT=    -17.147836  ***
+ *** GNORM=  1.041433E-02               DETOT=    -4.213E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.45  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 4.8104E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.1065E-06
+   1  6.804E-05   1.669E-05     -17.147877   -4.061E-05      1.30
+   2  8.002E-05   5.367E-06     -17.147880   -2.753E-06      1.12
+   3  1.514E-05   2.740E-06     -17.147880   -5.383E-07      1.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0017 10.0000  -1.076E-13 -2.328E-02 -4.395E-14
+   2  H  8.4958  8.9849 10.0000   1.956E-03  1.356E-02 -4.014E-14
+   3  H 11.5042  8.9849 10.0000  -1.956E-03  1.356E-02 -2.486E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    78           GEOMETRY STEP NR.     23  ***
+ *** GNMAX=  2.328077E-02 [1.40E-03]     ETOT=    -17.147880  ***
+ *** GNORM=  1.009594E-02               DETOT=    -4.390E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.65  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 4.6562E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.1952E-06
+   1  7.113E-05   1.777E-05     -17.147922   -4.188E-05      1.07
+   2  8.286E-05   5.667E-06     -17.147925   -3.132E-06      1.00
+   3  1.590E-05   2.911E-06     -17.147926   -5.910E-07      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0019 10.0000  -1.128E-13 -2.248E-02 -2.949E-14
+   2  H  8.4956  8.9834 10.0000   1.559E-03  1.320E-02 -3.417E-14
+   3  H 11.5044  8.9834 10.0000  -1.559E-03  1.320E-02 -2.024E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    81           GEOMETRY STEP NR.     24  ***
+ *** GNMAX=  2.247728E-02 [1.50E-03]     ETOT=    -17.147926  ***
+ *** GNORM=  9.766269E-03               DETOT=    -4.560E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.11  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 4.4955E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.2800E-06
+   1  7.098E-05   1.889E-05     -17.147969   -4.301E-05      1.01
+   2  8.602E-05   5.968E-06     -17.147973   -3.549E-06      1.00
+   3  1.684E-05   3.087E-06     -17.147973   -6.447E-07      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0020 10.0000  -1.148E-13 -2.164E-02 -2.471E-14
+   2  H  8.4954  8.9818 10.0000   1.152E-03  1.282E-02 -3.152E-14
+   3  H 11.5046  8.9818 10.0000  -1.152E-03  1.282E-02 -1.882E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    84           GEOMETRY STEP NR.     25  ***
+ *** GNMAX=  2.163910E-02 [1.61E-03]     ETOT=    -17.147973  ***
+ *** GNORM=  9.425366E-03               DETOT=    -4.721E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.04  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 4.3278E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.3604E-06
+   1  7.376E-05   2.003E-05     -17.148017   -4.402E-05      1.01
+   2  8.884E-05   6.265E-06     -17.148021   -4.003E-06      1.01
+   3  1.783E-05   3.261E-06     -17.148022   -6.979E-07      1.04
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0022 10.0000  -2.696E-14 -2.077E-02 -1.998E-14
+   2  H  8.4952  8.9800 10.0000   7.395E-04  1.242E-02 -2.663E-14
+   3  H 11.5048  8.9800 10.0000  -7.395E-04  1.242E-02 -1.744E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    87           GEOMETRY STEP NR.     26  ***
+ *** GNMAX=  2.077263E-02 [1.72E-03]     ETOT=    -17.148022  ***
+ *** GNORM=  9.075804E-03               DETOT=    -4.872E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.05  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 4.1545E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.4358E-06
+   1  7.853E-05   2.120E-05     -17.148067   -4.487E-05      1.01
+   2  9.105E-05   6.547E-06     -17.148071   -4.505E-06      1.01
+   3  1.890E-05   3.437E-06     -17.148072   -7.439E-07      1.04
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0024 10.0000  -3.058E-14 -1.988E-02 -1.378E-14
+   2  H  8.4951  8.9782 10.0000   3.239E-04  1.202E-02 -2.394E-14
+   3  H 11.5049  8.9782 10.0000  -3.239E-04  1.202E-02 -1.394E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    90           GEOMETRY STEP NR.     27  ***
+ *** GNMAX=  1.987558E-02 [1.83E-03]     ETOT=    -17.148072  ***
+ *** GNORM=  8.717839E-03               DETOT=    -5.012E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.06  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.9751E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.5061E-06
+   1  8.328E-05   2.238E-05     -17.148118   -4.559E-05      1.08
+   2  9.256E-05   6.826E-06     -17.148123   -5.045E-06      1.01
+   3  1.961E-05   3.609E-06     -17.148123   -7.894E-07      1.03
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0026 10.0000  -3.431E-14 -1.896E-02 -8.740E-15
+   2  H  8.4951  8.9763 10.0000  -8.939E-05  1.159E-02 -1.910E-14
+   3  H 11.5049  8.9763 10.0000   8.939E-05  1.159E-02 -1.254E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    93           GEOMETRY STEP NR.     28  ***
+ *** GNMAX=  1.896265E-02 [1.95E-03]     ETOT=    -17.148123  ***
+ *** GNORM=  8.356337E-03               DETOT=    -5.142E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.12  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.7925E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.5712E-06
+   1  8.818E-05   2.359E-05     -17.148170   -4.617E-05      1.01
+   2  9.319E-05   7.087E-06     -17.148175   -5.634E-06      1.08
+   3  2.093E-05   3.777E-06     -17.148176   -8.264E-07      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0028 10.0000  -3.758E-14 -1.803E-02 -3.082E-15
+   2  H  8.4951  8.9742 10.0000  -4.970E-04  1.116E-02 -1.424E-14
+   3  H 11.5049  8.9742 10.0000   4.970E-04  1.116E-02 -1.121E-14
+ ****************************************************************
+ *** TOTAL STEP NR.    96           GEOMETRY STEP NR.     29  ***
+ *** GNMAX=  1.803068E-02 [2.07E-03]     ETOT=    -17.148176  ***
+ *** GNORM=  7.991455E-03               DETOT=    -5.263E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.15  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.6061E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.6314E-06
+   1  9.319E-05   2.481E-05     -17.148223   -4.661E-05      1.29
+   2  9.333E-05   7.339E-06     -17.148229   -6.270E-06      1.30
+   3  2.167E-05   3.938E-06     -17.148230   -8.581E-07      1.21
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0031 10.0000  -4.298E-14 -1.709E-02  1.904E-15
+   2  H  8.4952  8.9720 10.0000  -8.947E-04  1.072E-02 -1.159E-14
+   3  H 11.5048  8.9720 10.0000   8.947E-04  1.072E-02 -9.882E-15
+ ****************************************************************
+ *** TOTAL STEP NR.    99           GEOMETRY STEP NR.     30  ***
+ *** GNMAX=  1.709048E-02 [2.19E-03]     ETOT=    -17.148230  ***
+ *** GNORM=  7.626640E-03               DETOT=    -5.374E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.81  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.4181E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.6870E-06
+   1  9.824E-05   2.606E-05     -17.148277   -4.693E-05      1.26
+   2  1.057E-04   7.578E-06     -17.148284   -6.956E-06      1.20
+   3  2.252E-05   4.092E-06     -17.148285   -8.816E-07      1.19
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0033 10.0000  -4.502E-14 -1.614E-02  5.172E-15
+   2  H  8.4954  8.9697 10.0000  -1.277E-03  1.027E-02 -1.015E-14
+   3  H 11.5046  8.9697 10.0000   1.277E-03  1.027E-02 -6.484E-15
+ ****************************************************************
+ *** TOTAL STEP NR.   102           GEOMETRY STEP NR.     31  ***
+ *** GNMAX=  1.614185E-02 [2.31E-03]     ETOT=    -17.148285  ***
+ *** GNORM=  7.262968E-03               DETOT=    -5.477E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.65  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.2284E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.7384E-06
+   1  1.030E-04   2.733E-05     -17.148332   -4.713E-05      1.21
+   2  1.036E-04   7.807E-06     -17.148339   -7.701E-06      1.08
+   3  2.385E-05   4.237E-06     -17.148340   -9.012E-07      1.18
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0035 10.0000  -4.284E-14 -1.520E-02  9.337E-15
+   2  H  8.4957  8.9672 10.0000  -1.637E-03  9.816E-03 -6.600E-15
+   3  H 11.5043  8.9672 10.0000   1.637E-03  9.816E-03 -5.197E-15
+ ****************************************************************
+ *** TOTAL STEP NR.   105           GEOMETRY STEP NR.     32  ***
+ *** GNMAX=  1.519550E-02 [2.44E-03]     ETOT=    -17.148340  ***
+ *** GNORM=  6.903764E-03               DETOT=    -5.573E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          3.48  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.0391E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.7864E-06
+   1  1.080E-04   2.862E-05     -17.148388   -4.722E-05      1.22
+   2  1.014E-04   8.020E-06     -17.148396   -8.502E-06      1.24
+   3  2.538E-05   4.366E-06     -17.148397   -9.110E-07      1.24
+   4  1.056E-05   1.751E-06     -17.148397   -2.452E-07      1.12
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0038 10.0000  -4.636E-14 -1.601E-02  1.273E-14
+   2  H  8.4961  8.9647 10.0000  -1.879E-03  9.595E-03 -5.221E-15
+   3  H 11.5039  8.9647 10.0000   1.879E-03  9.595E-03 -4.004E-15
+ ****************************************************************
+ *** TOTAL STEP NR.   109           GEOMETRY STEP NR.     33  ***
+ *** GNMAX=  1.600515E-02 [2.56E-03]     ETOT=    -17.148397  ***
+ *** GNORM=  7.050136E-03               DETOT=    -5.687E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.83  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.0391E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.8437E-06
+   1  1.144E-04   3.056E-05     -17.148445   -4.830E-05      1.12
+   2  1.000E-04   8.557E-06     -17.148455   -9.539E-06      1.05
+   3  2.581E-05   4.667E-06     -17.148456   -1.036E-06      1.31
+   4  1.813E-05   1.833E-06     -17.148456   -2.650E-07      1.17
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0041 10.0000  -4.561E-14 -1.496E-02  1.537E-14
+   2  H  8.4966  8.9619 10.0000  -2.219E-03  9.120E-03 -3.811E-15
+   3  H 11.5034  8.9619 10.0000   2.219E-03  9.120E-03 -2.754E-15
+ ****************************************************************
+ *** TOTAL STEP NR.   113           GEOMETRY STEP NR.     34  ***
+ *** GNMAX=  1.496484E-02 [2.76E-03]     ETOT=    -17.148456  ***
+ *** GNORM=  6.667810E-03               DETOT=    -5.914E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.66  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.9930E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.9571E-06
+   1  1.195E-04   3.202E-05     -17.148504   -4.793E-05      1.25
+   2  7.764E-05   8.737E-06     -17.148515   -1.056E-05      1.22
+   3  3.747E-05   4.787E-06     -17.148516   -1.012E-06      1.26
+   4  2.379E-05   1.908E-06     -17.148516   -2.812E-07      1.19
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0044 10.0000   4.559E-14 -1.401E-02  1.723E-14
+   2  H  8.4973  8.9590 10.0000  -2.514E-03  8.649E-03 -2.463E-15
+   3  H 11.5027  8.9590 10.0000   2.514E-03  8.649E-03 -2.834E-15
+ ****************************************************************
+ *** TOTAL STEP NR.   117           GEOMETRY STEP NR.     35  ***
+ *** GNMAX=  1.401208E-02 [2.88E-03]     ETOT=    -17.148516  ***
+ *** GNORM=  6.312280E-03               DETOT=    -5.979E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.91  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.8024E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.9894E-06
+   1  1.244E-04   3.347E-05     -17.148564   -4.748E-05      1.18
+   2  8.262E-05   8.936E-06     -17.148575   -1.163E-05      1.08
+   3  4.582E-05   4.886E-06     -17.148576   -9.996E-07      1.02
+   4  2.642E-05   1.962E-06     -17.148577   -2.971E-07      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0047 10.0000  -5.208E-14 -1.309E-02  1.974E-14
+   2  H  8.4982  8.9560 10.0000  -2.765E-03  8.186E-03 -2.279E-15
+   3  H 11.5018  8.9560 10.0000   2.765E-03  8.186E-03  4.949E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   121           GEOMETRY STEP NR.     36  ***
+ *** GNMAX=  1.308653E-02 [3.01E-03]     ETOT=    -17.148577  ***
+ *** GNORM=  5.967994E-03               DETOT=    -6.041E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.33  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.6173E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.0203E-06
+   1  1.291E-04   3.494E-05     -17.148623   -4.687E-05      1.11
+   2  8.821E-05   9.148E-06     -17.148636   -1.277E-05      1.29
+   3  5.430E-05   4.968E-06     -17.148637   -9.941E-07      1.04
+   4  2.866E-05   2.017E-06     -17.148637   -3.130E-07      1.33
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0050 10.0000   4.378E-14 -1.218E-02  1.999E-14
+   2  H  8.4993  8.9529 10.0000  -2.970E-03  7.727E-03 -2.194E-15
+   3  H 11.5007  8.9529 10.0000   2.970E-03  7.727E-03  3.577E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   125           GEOMETRY STEP NR.     37  ***
+ *** GNMAX=  1.217725E-02 [3.13E-03]     ETOT=    -17.148637  ***
+ *** GNORM=  5.630711E-03               DETOT=    -6.094E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.77  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.4354E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.0472E-06
+   1  1.337E-04   3.644E-05     -17.148683   -4.603E-05      1.26
+   2  9.229E-05   9.357E-06     -17.148697   -1.398E-05      1.25
+   3  6.272E-05   5.022E-06     -17.148698   -9.902E-07      1.28
+   4  2.998E-05   2.064E-06     -17.148699   -3.262E-07      1.17
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0053 10.0000  -5.160E-14 -1.129E-02  2.162E-14
+   2  H  8.5005  8.9497 10.0000  -3.125E-03  7.278E-03  1.322E-15
+   3  H 11.4995  8.9497 10.0000   3.125E-03  7.278E-03  3.076E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   129           GEOMETRY STEP NR.     38  ***
+ *** GNMAX=  1.129222E-02 [3.25E-03]     ETOT=    -17.148699  ***
+ *** GNORM=  5.301791E-03               DETOT=    -6.134E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.98  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.2584E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.0668E-06
+   1  1.380E-04   3.795E-05     -17.148744   -4.493E-05      1.22
+   2  9.740E-05   9.583E-06     -17.148759   -1.527E-05      1.01
+   3  7.391E-05   5.060E-06     -17.148760   -9.981E-07      1.01
+   4  3.347E-05   2.116E-06     -17.148760   -3.371E-07      1.27
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0056 10.0000   4.142E-14 -1.043E-02  2.168E-14
+   2  H  8.5020  8.9463 10.0000  -3.228E-03  6.836E-03  1.413E-15
+   3  H 11.4980  8.9463 10.0000   3.228E-03  6.836E-03  1.370E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   133           GEOMETRY STEP NR.     39  ***
+ *** GNMAX=  1.042651E-02 [3.37E-03]     ETOT=    -17.148760  ***
+ *** GNORM=  4.978102E-03               DETOT=    -6.153E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.51  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.0853E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.0765E-06
+   1  1.421E-04   3.944E-05     -17.148804   -4.348E-05      1.24
+   2  1.019E-04   9.801E-06     -17.148820   -1.660E-05      1.16
+   3  8.299E-05   5.065E-06     -17.148821   -1.012E-06      1.23
+   4  3.461E-05   2.156E-06     -17.148822   -3.451E-07      1.21
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0060 10.0000  -5.072E-14 -9.593E-03  2.189E-14
+   2  H  8.5036  8.9428 10.0000  -3.279E-03  6.406E-03  1.492E-15
+   3  H 11.4964  8.9428 10.0000   3.279E-03  6.406E-03  5.355E-18
+ ****************************************************************
+ *** TOTAL STEP NR.   137           GEOMETRY STEP NR.     40  ***
+ *** GNMAX=  9.593406E-03 [3.48E-03]     ETOT=    -17.148822  ***
+ *** GNORM=  4.662126E-03               DETOT=    -6.144E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.84  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.9187E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.0719E-06
+   1  1.460E-04   4.089E-05     -17.148863   -4.164E-05      1.13
+   2  1.028E-04   1.003E-05     -17.148881   -1.796E-05      1.11
+   3  8.900E-05   5.071E-06     -17.148882   -1.040E-06      1.12
+   4  3.457E-05   2.193E-06     -17.148883   -3.520E-07      1.32
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0063 10.0000   4.388E-14 -8.779E-03  2.177E-14
+   2  H  8.5054  8.9392 10.0000  -3.279E-03  5.986E-03  1.579E-15
+   3  H 11.4946  8.9392 10.0000   3.279E-03  5.986E-03 -1.476E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   141           GEOMETRY STEP NR.     41  ***
+ *** GNMAX=  8.778692E-03 [3.59E-03]     ETOT=    -17.148883  ***
+ *** GNORM=  4.349157E-03               DETOT=    -6.099E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.69  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.7557E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.0495E-06
+   1  1.496E-04   4.226E-05     -17.148922   -3.936E-05      1.27
+   2  1.044E-04   1.024E-05     -17.148941   -1.930E-05      1.14
+   3  1.054E-04   5.060E-06     -17.148942   -1.071E-06      1.25
+   4  3.538E-05   2.230E-06     -17.148943   -3.574E-07      1.09
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0067 10.0000  -3.242E-14 -7.994E-03 -4.188E-15
+   2  H  8.5075  8.9355 10.0000  -3.232E-03  5.574E-03 -2.232E-15
+   3  H 11.4925  8.9355 10.0000   3.232E-03  5.574E-03  1.837E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   145           GEOMETRY STEP NR.     42  ***
+ *** GNMAX=  7.993893E-03 [3.69E-03]     ETOT=    -17.148943  ***
+ *** GNORM=  4.040614E-03               DETOT=    -6.009E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.75  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.5988E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   3.0046E-06
+   1  1.529E-04   4.350E-05     -17.148979   -3.662E-05      1.21
+   2  1.207E-04   1.045E-05     -17.149000   -2.058E-05      1.16
+   3  1.118E-04   5.064E-06     -17.149001   -1.109E-06      1.30
+   4  3.746E-05   2.262E-06     -17.149002   -3.635E-07      1.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0070 10.0000   6.342E-14 -7.231E-03 -1.491E-15
+   2  H  8.5096  8.9318 10.0000  -3.139E-03  5.172E-03  1.301E-15
+   3  H 11.4904  8.9318 10.0000   3.139E-03  5.172E-03  1.160E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   149           GEOMETRY STEP NR.     43  ***
+ *** GNMAX=  7.230832E-03 [3.78E-03]     ETOT=    -17.149002  ***
+ *** GNORM=  3.733967E-03               DETOT=    -5.867E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.91  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.4462E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.9333E-06
+   1  1.554E-04   4.457E-05     -17.149035   -3.341E-05      1.22
+   2  1.251E-04   1.062E-05     -17.149057   -2.172E-05      1.11
+   3  1.189E-04   5.058E-06     -17.149058   -1.147E-06      1.09
+   4  3.947E-05   2.289E-06     -17.149058   -3.674E-07      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0073 10.0000  -1.243E-13 -6.484E-03 -3.588E-15
+   2  H  8.5120  8.9279 10.0000  -3.006E-03  4.778E-03 -2.054E-15
+   3  H 11.4880  8.9279 10.0000   3.006E-03  4.778E-03 -1.448E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   153           GEOMETRY STEP NR.     44  ***
+ *** GNMAX=  6.484396E-03 [3.85E-03]     ETOT=    -17.149058  ***
+ *** GNORM=  3.428216E-03               DETOT=    -5.665E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.47  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.2969E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.8326E-06
+   1  1.574E-04   4.539E-05     -17.149088   -2.981E-05      1.10
+   2  1.258E-04   1.073E-05     -17.149111   -2.266E-05      1.17
+   3  1.218E-04   5.032E-06     -17.149112   -1.177E-06      1.04
+   4  4.000E-05   2.296E-06     -17.149112   -3.683E-07      1.31
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0077 10.0000   3.366E-13 -5.769E-03 -1.775E-15
+   2  H  8.5145  8.9240 10.0000  -2.840E-03  4.392E-03  1.520E-15
+   3  H 11.4855  8.9240 10.0000   2.840E-03  4.392E-03 -2.837E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   157           GEOMETRY STEP NR.     45  ***
+ *** GNMAX=  5.768679E-03 [3.92E-03]     ETOT=    -17.149112  ***
+ *** GNORM=  3.126751E-03               DETOT=    -5.402E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.62  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.1537E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.7012E-06
+   1  1.586E-04   4.592E-05     -17.149138   -2.588E-05      1.05
+   2  1.295E-04   1.079E-05     -17.149161   -2.334E-05      1.13
+   3  1.263E-04   5.013E-06     -17.149163   -1.202E-06      1.23
+   4  4.209E-05   2.298E-06     -17.149163   -3.705E-07      1.17
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0080 10.0000  -9.543E-13 -5.070E-03 -3.524E-15
+   2  H  8.5170  8.9200 10.0000  -2.648E-03  4.012E-03 -1.798E-15
+   3  H 11.4830  8.9200 10.0000   2.648E-03  4.012E-03 -5.328E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   161           GEOMETRY STEP NR.     46  ***
+ *** GNMAX=  5.070343E-03 [3.96E-03]     ETOT=    -17.149163  ***
+ *** GNORM=  2.826727E-03               DETOT=    -5.079E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.59  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.0141E-04
+ WAVEFUNCTION ENERGY TOLERANCE:   2.5397E-06
+   1  1.588E-04   4.610E-05     -17.149185   -2.174E-05      1.22
+   2  1.314E-04   1.078E-05     -17.149208   -2.366E-05      1.16
+   3  1.182E-04   4.979E-06     -17.149210   -1.209E-06      1.02
+   4  4.115E-05   2.286E-06     -17.149210   -3.720E-07      1.26
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0083 10.0000   2.937E-12 -4.399E-03 -1.379E-15
+   2  H  8.5196  8.9161 10.0000  -2.435E-03  3.637E-03  1.728E-15
+   3  H 11.4804  8.9161 10.0000   2.435E-03  3.637E-03 -6.133E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   165           GEOMETRY STEP NR.     47  ***
+ *** GNMAX=  4.398836E-03 [3.98E-03]     ETOT=    -17.149210  ***
+ *** GNORM=  2.531214E-03               DETOT=    -4.698E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.67  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 8.7977E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   2.3490E-06
+   1  1.578E-04   4.586E-05     -17.149227   -1.755E-05      1.15
+   2  1.324E-04   1.067E-05     -17.149251   -2.356E-05      1.09
+   3  1.185E-04   4.904E-06     -17.149252   -1.199E-06      1.23
+   4  4.245E-05   2.257E-06     -17.149253   -3.655E-07      1.20
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0086 10.0000  -1.032E-11 -3.743E-03 -3.751E-15
+   2  H  8.5223  8.9121 10.0000  -2.210E-03  3.270E-03 -1.607E-15
+   3  H 11.4777  8.9121 10.0000   2.210E-03  3.270E-03 -8.875E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   169           GEOMETRY STEP NR.     48  ***
+ *** GNMAX=  3.742689E-03 [3.97E-03]     ETOT=    -17.149253  ***
+ *** GNORM=  2.240190E-03               DETOT=    -4.267E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.67  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 7.4854E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   2.1335E-06
+   1  1.555E-04   4.515E-05     -17.149266   -1.347E-05      1.19
+   2  1.293E-04   1.045E-05     -17.149289   -2.300E-05      1.22
+   3  1.175E-04   4.789E-06     -17.149290   -1.170E-06      1.02
+   4  4.206E-05   2.204E-06     -17.149291   -3.534E-07      1.34
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0089 10.0000   4.082E-11 -3.117E-03 -5.397E-17
+   2  H  8.5249  8.9082 10.0000  -1.977E-03  2.913E-03  1.992E-15
+   3  H 11.4751  8.9082 10.0000   1.977E-03  2.913E-03  3.292E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   173           GEOMETRY STEP NR.     49  ***
+ *** GNMAX=  3.116504E-03 [3.92E-03]     ETOT=    -17.149291  ***
+ *** GNORM=  1.957958E-03               DETOT=    -3.799E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.78  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 6.2330E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.8996E-06
+   1  1.516E-04   4.396E-05     -17.149300   -9.658E-06      1.04
+   2  1.286E-04   1.011E-05     -17.149322   -2.198E-05      1.22
+   3  1.154E-04   4.624E-06     -17.149323   -1.115E-06      1.02
+   4  4.072E-05   2.129E-06     -17.149324   -3.362E-07      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0092 10.0000  -1.817E-10 -2.526E-03 -2.208E-15
+   2  H  8.5276  8.9043 10.0000  -1.744E-03  2.566E-03 -1.311E-15
+   3  H 11.4724  8.9043 10.0000   1.744E-03  2.566E-03  6.640E-17
+ ****************************************************************
+ *** TOTAL STEP NR.   177           GEOMETRY STEP NR.     50  ***
+ *** GNMAX=  2.566400E-03 [3.84E-03]     ETOT=    -17.149324  ***
+ *** GNORM=  1.687750E-03               DETOT=    -3.309E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.36  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 5.1328E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.6543E-06
+   1  1.463E-04   4.228E-05     -17.149330   -6.274E-06      1.08
+   2  1.143E-04   9.669E-06     -17.149350   -2.050E-05      1.02
+   3  1.103E-04   4.419E-06     -17.149352   -1.040E-06      1.09
+   4  3.886E-05   2.032E-06     -17.149352   -3.130E-07      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0094 10.0000  -1.357E-08 -1.977E-03  4.981E-16
+   2  H  8.5301  8.9006 10.0000  -1.516E-03  2.232E-03  2.210E-15
+   3  H 11.4699  8.9006 10.0000   1.516E-03  2.232E-03  8.187E-18
+ ****************************************************************
+ *** TOTAL STEP NR.   181           GEOMETRY STEP NR.     51  ***
+ *** GNMAX=  2.232176E-03 [3.73E-03]     ETOT=    -17.149352  ***
+ *** GNORM=  1.432562E-03               DETOT=    -2.812E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.25  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 4.4644E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.4062E-06
+   1  1.390E-04   4.011E-05     -17.149355   -3.426E-06      1.01
+   2  1.217E-04   9.114E-06     -17.149374   -1.862E-05      1.01
+   3  1.031E-04   4.153E-06     -17.149375   -9.491E-07      1.13
+   4  3.823E-05   1.910E-06     -17.149375   -2.806E-07      1.11
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0096 10.0000  -5.647E-08 -1.466E-03 -3.521E-15
+   2  H  8.5325  8.8970 10.0000  -1.296E-03  1.916E-03 -2.416E-15
+   3  H 11.4675  8.8970 10.0000   1.296E-03  1.916E-03 -3.078E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   185           GEOMETRY STEP NR.     52  ***
+ *** GNMAX=  1.916429E-03 [3.57E-03]     ETOT=    -17.149375  ***
+ *** GNORM=  1.195085E-03               DETOT=    -2.328E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.27  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.8329E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.1638E-06
+   1  1.302E-04   3.749E-05     -17.149376   -1.182E-06      1.04
+   2  1.012E-04   8.458E-06     -17.149393   -1.645E-05      1.03
+   3  1.011E-04   3.860E-06     -17.149394   -8.382E-07      1.16
+   4  3.650E-05   1.767E-06     -17.149394   -2.494E-07      1.12
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0097 10.0000  -1.569E-08 -1.006E-03  6.098E-16
+   2  H  8.5348  8.8937 10.0000  -1.089E-03  1.620E-03  2.405E-15
+   3  H 11.4652  8.8937 10.0000   1.089E-03  1.620E-03 -2.897E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   189           GEOMETRY STEP NR.     53  ***
+ *** GNMAX=  1.620395E-03 [3.37E-03]     ETOT=    -17.149394  ***
+ *** GNORM=  9.795841E-04               DETOT=    -1.872E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.35  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 3.2408E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   9.3594E-07
+   1  1.201E-04   3.450E-05     -17.149393    4.420E-07      1.22
+   2  9.297E-05   7.725E-06     -17.149407   -1.410E-05      1.16
+   3  9.088E-05   3.518E-06     -17.149408   -7.236E-07      1.19
+   4  3.379E-05   1.610E-06     -17.149408   -2.114E-07      1.37
+   5  1.156E-05   8.804E-07     -17.149408   -4.657E-08      1.30
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0099 10.0000  -5.623E-08 -7.609E-04 -5.089E-15
+   2  H  8.5369  8.8905 10.0000  -9.414E-04  1.424E-03 -3.507E-15
+   3  H 11.4631  8.8905 10.0000   9.414E-04  1.424E-03 -6.003E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   194           GEOMETRY STEP NR.     54  ***
+ *** GNMAX=  1.423880E-03 [3.13E-03]     ETOT=    -17.149408  ***
+ *** GNORM=  8.436841E-04               DETOT=    -1.464E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.25  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.8478E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   7.3176E-07
+   1  1.150E-04   3.278E-05     -17.149406    2.153E-06      1.24
+   2  7.134E-05   7.302E-06     -17.149419   -1.279E-05      1.10
+   3  5.988E-05   3.294E-06     -17.149420   -6.771E-07      1.24
+   4  2.033E-05   1.400E-06     -17.149420   -1.833E-07      1.21
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0100 10.0000   9.831E-08 -1.643E-04  3.209E-15
+   2  H  8.5389  8.8875 10.0000  -7.215E-04  1.088E-03  3.879E-15
+   3  H 11.4611  8.8875 10.0000   7.215E-04  1.088E-03  7.917E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   198           GEOMETRY STEP NR.     55  ***
+ *** GNMAX=  1.088334E-03 [3.03E-03]     ETOT=    -17.149420  ***
+ *** GNORM=  6.179722E-04               DETOT=    -1.150E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          4.79  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 2.1767E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   5.7481E-07
+   1  9.477E-05   2.756E-05     -17.149418    2.074E-06      1.06
+   2  7.524E-05   6.100E-06     -17.149427   -9.261E-06      1.03
+   3  7.048E-05   2.796E-06     -17.149428   -4.949E-07      1.09
+   4  2.707E-05   1.252E-06     -17.149428   -1.386E-07      1.03
+   5  8.520E-06   6.842E-07     -17.149428   -2.999E-08      1.06
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0100 10.0000  -8.984E-10  6.133E-05 -6.658E-15
+   2  H  8.5406  8.8850 10.0000  -6.035E-04  9.348E-04 -4.709E-15
+   3  H 11.4594  8.8850 10.0000   6.035E-04  9.348E-04 -9.355E-16
+ ****************************************************************
+ *** TOTAL STEP NR.   203           GEOMETRY STEP NR.     56  ***
+ *** GNMAX=  9.348012E-04 [2.55E-03]     ETOT=    -17.149428  ***
+ *** GNORM=  5.249159E-04               DETOT=    -7.851E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.28  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.8696E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   3.9255E-07
+   1  8.794E-05   2.570E-05     -17.149425    2.870E-06      1.02
+   2  5.879E-05   5.681E-06     -17.149433   -8.109E-06      1.12
+   3  4.656E-05   2.564E-06     -17.149433   -4.534E-07      1.06
+   4  1.974E-05   1.071E-06     -17.149434   -1.114E-07      1.14
+   5  7.696E-06   5.752E-07     -17.149434   -2.190E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0100 10.0000   3.541E-07  4.149E-04  1.072E-13
+   2  H  8.5421  8.8826 10.0000  -4.619E-04  7.287E-04  8.081E-15
+   3  H 11.4579  8.8826 10.0000   4.618E-04  7.288E-04  2.196E-15
+ ****************************************************************
+ *** TOTAL STEP NR.   208           GEOMETRY STEP NR.     57  ***
+ *** GNMAX=  7.287530E-04 [2.40E-03]     ETOT=    -17.149434  ***
+ *** GNORM=  4.295643E-04               DETOT=    -5.826E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.41  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.4575E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   2.9129E-07
+   1  8.267E-05   2.253E-05     -17.149431    2.861E-06      1.05
+   2  5.103E-05   5.070E-06     -17.149437   -6.267E-06      1.03
+   3  3.742E-05   2.331E-06     -17.149437   -3.707E-07      1.04
+   4  1.857E-05   9.722E-07     -17.149437   -8.394E-08      1.11
+   5  6.980E-06   5.004E-07     -17.149438   -1.700E-08      1.10
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0099 10.0000  -6.520E-07  6.608E-04 -1.337E-12
+   2  H  8.5434  8.8805 10.0000  -3.380E-04  5.614E-04 -3.400E-14
+   3  H 11.4566  8.8805 10.0000   3.382E-04  5.613E-04 -2.360E-14
+ ****************************************************************
+ *** TOTAL STEP NR.   213           GEOMETRY STEP NR.     58  ***
+ *** GNMAX=  6.607974E-04 [2.06E-03]     ETOT=    -17.149438  ***
+ *** GNORM=  3.794070E-04               DETOT=    -3.877E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.35  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.9386E-07
+   1  7.826E-05   2.016E-05     -17.149435    2.787E-06      1.02
+   2  6.292E-05   4.744E-06     -17.149440   -4.930E-06      1.03
+   3  3.092E-05   2.280E-06     -17.149440   -3.160E-07      1.08
+   4  1.764E-05   9.618E-07     -17.149440   -6.756E-08      1.04
+   5  6.535E-06   4.620E-07     -17.149440   -1.421E-08      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0098 10.0000   9.171E-07  8.656E-04  1.765E-11
+   2  H  8.5445  8.8787 10.0000  -2.422E-04  4.236E-04  3.292E-13
+   3  H 11.4555  8.8787 10.0000   2.420E-04  4.239E-04  3.079E-13
+ ****************************************************************
+ *** TOTAL STEP NR.   218           GEOMETRY STEP NR.     59  ***
+ *** GNMAX=  8.655933E-04 [1.75E-03]     ETOT=    -17.149440  ***
+ *** GNORM=  3.690241E-04               DETOT=    -2.541E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.24  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.2705E-07
+   1  7.532E-05   1.901E-05     -17.149437    2.842E-06      1.03
+   2  6.541E-05   4.782E-06     -17.149441   -4.168E-06      1.10
+   3  2.574E-05   2.433E-06     -17.149442   -2.935E-07      1.04
+   4  1.576E-05   1.042E-06     -17.149442   -6.051E-08      1.10
+   5  5.406E-06   4.625E-07     -17.149442   -1.348E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0096 10.0000  -1.304E-06  1.018E-03 -2.345E-10
+   2  H  8.5453  8.8773 10.0000  -1.652E-04  3.188E-04  4.775E-12
+   3  H 11.4547  8.8773 10.0000   1.656E-04  3.183E-04  1.063E-12
+ ****************************************************************
+ *** TOTAL STEP NR.   223           GEOMETRY STEP NR.     60  ***
+ *** GNMAX=  1.017783E-03 [1.45E-03]     ETOT=    -17.149442  ***
+ *** GNORM=  3.791091E-04               DETOT=    -1.693E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.35  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  7.390E-05   1.912E-05     -17.149439    3.080E-06      1.10
+   2  6.826E-05   5.130E-06     -17.149443   -3.914E-06      1.04
+   3  2.191E-05   2.743E-06     -17.149443   -2.978E-07      1.07
+   4  1.608E-05   1.173E-06     -17.149443   -6.312E-08      1.22
+   5  5.789E-06   4.883E-07     -17.149443   -1.439E-08      1.19
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0094 10.0000   1.824E-06  1.142E-03 -1.983E-09
+   2  H  8.5459  8.8761 10.0000  -1.102E-04  2.382E-04 -1.175E-11
+   3  H 11.4541  8.8761 10.0000   1.092E-04  2.392E-04 -2.219E-10
+ ****************************************************************
+ *** TOTAL STEP NR.   228           GEOMETRY STEP NR.     61  ***
+ *** GNMAX=  1.142366E-03 [1.20E-03]     ETOT=    -17.149443  ***
+ *** GNORM=  4.004151E-04               DETOT=    -1.209E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.62  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  7.471E-05   2.047E-05     -17.149439    3.610E-06      1.19
+   2  7.318E-05   5.748E-06     -17.149444   -4.164E-06      1.26
+   3  1.857E-05   3.183E-06     -17.149444   -3.319E-07      1.11
+   4  1.576E-05   1.337E-06     -17.149444   -7.550E-08      1.33
+   5  5.569E-06   5.265E-07     -17.149444   -1.698E-08      1.30
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0091 10.0000  -2.094E-06  1.238E-03 -3.939E-09
+   2  H  8.5464  8.8751 10.0000  -6.711E-05  1.832E-04 -1.101E-09
+   3  H 11.4536  8.8751 10.0000   6.885E-05  1.819E-04 -1.015E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   233           GEOMETRY STEP NR.     62  ***
+ *** GNMAX=  1.237767E-03 [9.91E-04]     ETOT=    -17.149444  ***
+ *** GNORM=  4.226882E-04               DETOT=    -9.783E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.21  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  7.770E-05   2.269E-05     -17.149439    4.437E-06      1.32
+   2  7.930E-05   6.539E-06     -17.149444   -4.836E-06      1.29
+   3  1.762E-05   3.700E-06     -17.149445   -3.929E-07      1.27
+   4  1.770E-05   1.516E-06     -17.149445   -9.690E-08      1.13
+   5  6.612E-06   5.674E-07     -17.149445   -2.094E-08      1.21
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0087 10.0000   3.214E-06  1.316E-03 -2.269E-08
+   2  H  8.5467  8.8743 10.0000  -4.187E-05  1.425E-04 -4.733E-09
+   3  H 11.4533  8.8743 10.0000   3.924E-05  1.446E-04 -7.217E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   238           GEOMETRY STEP NR.     63  ***
+ *** GNMAX=  1.315562E-03 [8.35E-04]     ETOT=    -17.149445  ***
+ *** GNORM=  4.441234E-04               DETOT=    -9.106E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.23  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  8.279E-05   2.559E-05     -17.149439    5.631E-06      1.04
+   2  8.639E-05   7.469E-06     -17.149445   -5.938E-06      1.18
+   3  1.625E-05   4.273E-06     -17.149446   -4.842E-07      1.23
+   4  1.809E-05   1.704E-06     -17.149446   -1.270E-07      1.09
+   5  6.400E-06   6.124E-07     -17.149446   -2.623E-08      1.25
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0083 10.0000  -5.547E-06  1.369E-03  3.082E-08
+   2  H  8.5469  8.8736 10.0000  -1.881E-05  1.217E-04 -6.995E-09
+   3  H 11.4531  8.8735 10.0000   2.323E-05  1.182E-04 -2.207E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   243           GEOMETRY STEP NR.     64  ***
+ *** GNMAX=  1.369121E-03 [7.25E-04]     ETOT=    -17.149446  ***
+ *** GNORM=  4.599749E-04               DETOT=    -9.445E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.80  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  9.027E-05   2.880E-05     -17.149439    7.131E-06      1.17
+   2  9.535E-05   8.454E-06     -17.149446   -7.370E-06      1.01
+   3  1.838E-05   4.863E-06     -17.149447   -5.995E-07      1.01
+   4  2.032E-05   1.900E-06     -17.149447   -1.639E-07      1.02
+   5  7.995E-06   6.634E-07     -17.149447   -3.252E-08      1.04
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0078 10.0000   1.039E-05  1.407E-03  1.897E-09
+   2  H  8.5470  8.8729 10.0000  -1.630E-05  1.008E-04 -1.996E-09
+   3  H 11.4530  8.8729 10.0000   7.607E-06  1.076E-04  1.044E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   248           GEOMETRY STEP NR.     65  ***
+ *** GNMAX=  1.406734E-03 [6.71E-04]     ETOT=    -17.149447  ***
+ *** GNORM=  4.715296E-04               DETOT=    -1.036E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.26  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  9.949E-05   3.228E-05     -17.149438    8.999E-06      1.18
+   2  1.061E-04   9.502E-06     -17.149447   -9.165E-06      1.08
+   3  1.962E-05   5.486E-06     -17.149448   -7.446E-07      1.07
+   4  2.333E-05   2.113E-06     -17.149448   -2.084E-07      1.03
+   5  7.322E-06   7.280E-07     -17.149448   -4.033E-08      1.18
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0073 10.0000  -2.380E-05  1.414E-03 -1.042E-07
+   2  H  8.5471  8.8723 10.0000   7.254E-06  1.065E-04 -1.485E-08
+   3  H 11.4529  8.8722 10.0000   1.218E-05  9.108E-05  1.775E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   253           GEOMETRY STEP NR.     66  ***
+ *** GNMAX=  1.414376E-03 [6.53E-04]     ETOT=    -17.149448  ***
+ *** GNORM=  4.738564E-04               DETOT=    -1.159E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.54  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.088E-04   3.559E-05     -17.149437    1.098E-05      1.10
+   2  1.155E-04   1.048E-05     -17.149448   -1.108E-05      1.08
+   3  2.186E-05   6.047E-06     -17.149449   -8.959E-07      1.01
+   4  2.312E-05   2.320E-06     -17.149449   -2.536E-07      1.01
+   5  8.178E-06   7.874E-07     -17.149449   -4.879E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0067 10.0000   5.869E-05  1.432E-03  6.844E-08
+   2  H  8.5471  8.8716 10.0000  -3.281E-05  6.946E-05 -1.627E-08
+   3  H 11.4528  8.8716 10.0000  -1.680E-05  1.085E-04 -1.849E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   258           GEOMETRY STEP NR.     67  ***
+ *** GNMAX=  1.431954E-03 [7.10E-04]     ETOT=    -17.149449  ***
+ *** GNORM=  4.798017E-04               DETOT=    -1.293E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.28  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.203E-04   3.964E-05     -17.149435    1.380E-05      1.02
+   2  1.291E-04   1.167E-05     -17.149449   -1.374E-05      1.01
+   3  2.391E-05   6.763E-06     -17.149450   -1.116E-06      1.01
+   4  2.863E-05   2.587E-06     -17.149451   -3.173E-07      1.13
+   5  9.806E-06   8.863E-07     -17.149451   -6.068E-08      1.19
+   6  4.452E-06   2.669E-07     -17.149451   -9.018E-09      1.31
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0060 10.0000  -1.436E-04  1.923E-03 -9.191E-10
+   2  H  8.5473  8.8711 10.0000   8.362E-05  1.591E-04  1.204E-08
+   3  H 11.4530  8.8708 10.0000   5.560E-05  4.957E-05 -3.087E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   264           GEOMETRY STEP NR.     68  ***
+ *** GNMAX=  1.922578E-03 [7.96E-04]     ETOT=    -17.149451  ***
+ *** GNORM=  6.459084E-04               DETOT=    -1.445E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.68  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.767E-04   5.852E-05     -17.149420    3.104E-05      1.26
+   2  1.802E-04   1.719E-05     -17.149449   -2.982E-05      1.21
+   3  3.454E-05   9.911E-06     -17.149452   -2.399E-06      1.15
+   4  4.322E-05   3.807E-06     -17.149453   -6.820E-07      1.24
+   5  1.462E-05   1.344E-06     -17.149453   -1.333E-07      1.12
+   6  6.631E-06   4.073E-07     -17.149453   -2.094E-08      1.23
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0001 10.0050 10.0000   4.477E-04  1.911E-03 -3.941E-08
+   2  H  8.5466  8.8698 10.0000  -2.200E-04 -5.719E-05 -5.449E-09
+   3  H 11.4525  8.8704 10.0000  -2.138E-04  2.842E-04  1.935E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   270           GEOMETRY STEP NR.     69  ***
+ *** GNMAX=  1.911372E-03 [1.28E-03]     ETOT=    -17.149453  ***
+ *** GNORM=  6.693266E-04               DETOT=    -2.017E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.23  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0085E-07
+   1  2.288E-04   6.951E-05     -17.149404    4.864E-05      1.19
+   2  2.137E-04   1.994E-05     -17.149448   -4.436E-05      1.04
+   3  5.984E-05   1.138E-05     -17.149452   -3.655E-06      1.16
+   4  6.734E-05   4.394E-06     -17.149453   -9.683E-07      1.18
+   5  2.134E-05   1.652E-06     -17.149453   -1.995E-07      1.20
+   6  9.846E-06   5.994E-07     -17.149453   -3.599E-08      1.12
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O  9.9998 10.0040 10.0000  -1.575E-03  1.915E-03  9.669E-08
+   2  H  8.5486  8.8703 10.0000   7.844E-04  7.354E-04 -2.964E-09
+   3  H 11.4544  8.8679 10.0000   7.459E-04 -4.691E-04  5.130E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   276           GEOMETRY STEP NR.     70  ***
+ *** GNMAX=  1.915211E-03 [2.52E-03]     ETOT=    -17.149453  ***
+ *** GNORM=  9.475096E-04               DETOT=    -5.859E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.90  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  4.915E-04   1.295E-04     -17.149226    2.275E-04      1.12
+   2  4.995E-04   3.372E-05     -17.149406   -1.806E-04      1.02
+   3  1.727E-04   1.855E-05     -17.149422   -1.546E-05      1.21
+   4  1.617E-04   7.379E-06     -17.149425   -3.545E-06      1.15
+   5  4.386E-05   3.319E-06     -17.149426   -8.554E-07      1.23
+   6  2.250E-05   1.704E-06     -17.149426   -1.997E-07      1.23
+   7  1.035E-05   9.999E-07     -17.149426   -6.276E-08      1.26
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0008 10.0028 10.0000   5.888E-03  2.357E-03  3.128E-07
+   2  H  8.5409  8.8631 10.0000  -3.051E-03 -2.271E-03  4.907E-08
+   3  H 11.4471  8.8725 10.0000  -2.994E-03  2.484E-03  1.948E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   283           GEOMETRY STEP NR.     71  ***
+ *** GNMAX=  5.888374E-03 [7.66E-03]     ETOT=    -17.149426  ***
+ *** GNORM=  2.785517E-03               DETOT=     2.682E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          8.22  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.3411E-06
+   1  9.192E-04   2.160E-04     -17.148792    6.342E-04      1.23
+   2  8.463E-04   5.308E-05     -17.149332   -5.395E-04      1.07
+   3  3.440E-04   2.863E-05     -17.149378   -4.665E-05      1.18
+   4  3.120E-04   1.180E-05     -17.149389   -1.017E-05      1.06
+   5  7.716E-05   5.821E-06     -17.149391   -2.642E-06      1.20
+   6  4.136E-05   3.245E-06     -17.149392   -6.674E-07      1.04
+   7  1.690E-05   1.841E-06     -17.149392   -2.383E-07      1.26
+   8  1.356E-05   9.988E-07     -17.149392   -7.392E-08      1.05
+   9  4.660E-06   5.436E-07     -17.149392   -1.685E-08      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O  9.9990 10.0021 10.0000  -8.567E-03  2.020E-03  1.164E-07
+   2  H  8.5558  8.8742 10.0000   4.524E-03  3.675E-03  6.284E-09
+   3  H 11.4617  8.8604 10.0000   4.323E-03 -3.270E-03  1.535E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   292           GEOMETRY STEP NR.     72  ***
+ *** GNMAX=  8.566735E-03 [1.49E-02]     ETOT=    -17.149392  ***
+ *** GNORM=  3.955692E-03               DETOT=     3.419E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=         10.14  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.7097E-06
+   1  6.515E-04   1.557E-04     -17.149143    2.492E-04      1.02
+   2  6.119E-04   3.805E-05     -17.149425   -2.821E-04      1.03
+   3  2.473E-04   2.048E-05     -17.149450   -2.448E-05      1.06
+   4  2.236E-04   8.490E-06     -17.149455   -5.338E-06      1.24
+   5  5.398E-05   4.234E-06     -17.149456   -1.393E-06      1.21
+   6  3.218E-05   2.381E-06     -17.149457   -3.567E-07      1.06
+   7  1.301E-05   1.345E-06     -17.149457   -1.291E-07      1.08
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0003 10.0018 10.0000   1.837E-03  2.304E-03 -3.416E-08
+   2  H  8.5448  8.8652 10.0000  -1.106E-03 -7.505E-04  2.484E-08
+   3  H 11.4512  8.8684 10.0000  -9.120E-04  8.679E-04 -1.140E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   299           GEOMETRY STEP NR.     73  ***
+ *** GNMAX=  2.303833E-03 [1.10E-02]     ETOT=    -17.149457  ***
+ *** GNORM=  1.157411E-03               DETOT=    -6.452E-05  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.70  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   3.2258E-06
+   1  1.738E-04   4.510E-05     -17.149436    2.058E-05      1.06
+   2  1.776E-04   1.160E-05     -17.149458   -2.221E-05      1.10
+   3  7.321E-05   6.360E-06     -17.149460   -1.920E-06      1.03
+   4  6.889E-05   2.541E-06     -17.149461   -4.281E-07      1.05
+   5  1.754E-05   1.148E-06     -17.149461   -1.025E-07      1.05
+   6  9.209E-06   5.918E-07     -17.149461   -2.301E-08      1.08
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0014 10.0000  -7.907E-04  2.006E-03  6.089E-07
+   2  H  8.5478  8.8672 10.0000   3.847E-04  4.284E-04 -5.084E-10
+   3  H 11.4536  8.8660 10.0000   3.233E-04 -1.312E-04  8.685E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   305           GEOMETRY STEP NR.     74  ***
+ *** GNMAX=  2.006235E-03 [2.97E-03]     ETOT=    -17.149461  ***
+ *** GNORM=  7.530228E-04               DETOT=    -4.106E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.37  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   2.0530E-07
+   1  8.831E-05   2.722E-05     -17.149454    6.698E-06      1.08
+   2  8.541E-05   7.591E-06     -17.149461   -7.131E-06      1.05
+   3  2.840E-05   4.266E-06     -17.149462   -5.903E-07      1.05
+   4  2.416E-05   1.664E-06     -17.149462   -1.472E-07      1.12
+   5  7.812E-06   6.381E-07     -17.149462   -3.139E-08      1.12
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0001 10.0010 10.0000   5.383E-04  1.750E-03  1.004E-08
+   2  H  8.5466  8.8660 10.0000  -2.111E-04 -3.997E-05 -3.495E-08
+   3  H 11.4527  8.8664 10.0000  -1.814E-04  2.693E-04  5.859E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   310           GEOMETRY STEP NR.     75  ***
+ *** GNMAX=  1.749763E-03 [1.27E-03]     ETOT=    -17.149462  ***
+ *** GNORM=  6.238757E-04               DETOT=    -1.201E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.43  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  7.829E-05   2.380E-05     -17.149457    4.896E-06      1.05
+   2  7.534E-05   6.821E-06     -17.149462   -5.219E-06      1.13
+   3  2.094E-05   3.912E-06     -17.149463   -4.336E-07      1.07
+   4  2.384E-05   1.532E-06     -17.149463   -1.130E-07      1.04
+   5  7.224E-06   5.793E-07     -17.149463   -2.370E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000 10.0006 10.0000  -4.242E-04  1.733E-03 -4.341E-08
+   2  H  8.5473  8.8661 10.0000   1.531E-04  2.408E-04  2.168E-08
+   3  H 11.4533  8.8655 10.0000   1.539E-04 -1.032E-06 -2.245E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   315           GEOMETRY STEP NR.     76  ***
+ *** GNMAX=  1.733198E-03 [8.75E-04]     ETOT=    -17.149463  ***
+ *** GNORM=  6.045209E-04               DETOT=    -8.934E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.36  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  8.021E-05   2.499E-05     -17.149458    5.326E-06      1.14
+   2  7.671E-05   7.225E-06     -17.149463   -5.648E-06      1.05
+   3  2.127E-05   4.146E-06     -17.149464   -4.634E-07      1.06
+   4  2.419E-05   1.624E-06     -17.149464   -1.244E-07      1.05
+   5  8.019E-06   5.998E-07     -17.149464   -2.571E-08      1.06
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0001 10.0002 10.0000   3.827E-04  1.724E-03  1.508E-07
+   2  H  8.5468  8.8652 10.0000  -1.523E-04 -2.329E-06  4.506E-08
+   3  H 11.4527  8.8655 10.0000  -1.389E-04  2.269E-04 -1.911E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   320           GEOMETRY STEP NR.     77  ***
+ *** GNMAX=  1.724076E-03 [8.61E-04]     ETOT=    -17.149464  ***
+ *** GNORM=  5.974852E-04               DETOT=    -9.350E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.37  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  8.710E-05   2.711E-05     -17.149458    6.356E-06      1.04
+   2  8.313E-05   7.847E-06     -17.149464   -6.624E-06      1.04
+   3  2.208E-05   4.515E-06     -17.149465   -5.441E-07      1.12
+   4  2.561E-05   1.758E-06     -17.149465   -1.469E-07      1.04
+   5  8.719E-06   6.488E-07     -17.149465   -3.000E-08      1.20
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9998 10.0000  -4.274E-04  1.685E-03  1.352E-07
+   2  H  8.5474  8.8652 10.0000   1.640E-04  2.430E-04  6.809E-09
+   3  H 11.4533  8.8646 10.0000   1.636E-04 -1.504E-05  2.992E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   325           GEOMETRY STEP NR.     78  ***
+ *** GNMAX=  1.684601E-03 [8.93E-04]     ETOT=    -17.149465  ***
+ *** GNORM=  5.900495E-04               DETOT=    -9.894E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.45  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  9.541E-05   2.965E-05     -17.149457    7.838E-06      1.04
+   2  9.203E-05   8.547E-06     -17.149465   -7.990E-06      1.07
+   3  2.440E-05   4.898E-06     -17.149466   -6.569E-07      1.07
+   4  2.776E-05   1.907E-06     -17.149466   -1.757E-07      1.08
+   5  9.003E-06   7.055E-07     -17.149466   -3.613E-08      1.09
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0001  9.9994 10.0000   5.469E-04  1.670E-03  1.567E-07
+   2  H  8.5466  8.8642 10.0000  -2.234E-04 -6.444E-05  1.777E-08
+   3  H 11.4526  8.8647 10.0000  -2.116E-04  2.782E-04 -3.269E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   330           GEOMETRY STEP NR.     79  ***
+ *** GNMAX=  1.669856E-03 [1.05E-03]     ETOT=    -17.149466  ***
+ *** GNORM=  6.021987E-04               DETOT=    -1.021E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.35  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.121E-04   3.399E-05     -17.149455    1.098E-05      1.03
+   2  1.073E-04   9.677E-06     -17.149466   -1.077E-05      1.06
+   3  3.434E-05   5.527E-06     -17.149467   -8.952E-07      1.33
+   4  3.803E-05   2.159E-06     -17.149467   -2.322E-07      1.26
+   5  1.149E-05   8.248E-07     -17.149467   -4.926E-08      1.12
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9989 10.0000  -8.429E-04  1.613E-03  3.889E-07
+   2  H  8.5477  8.8645 10.0000   3.394E-04  3.752E-04  1.616E-08
+   3  H 11.4536  8.8634 10.0000   3.329E-04 -1.544E-04  3.815E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   335           GEOMETRY STEP NR.     80  ***
+ *** GNMAX=  1.613118E-03 [1.32E-03]     ETOT=    -17.149467  ***
+ *** GNORM=  6.414604E-04               DETOT=    -9.630E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.81  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.354E-04   4.200E-05     -17.149448    1.883E-05      1.23
+   2  1.411E-04   1.159E-05     -17.149465   -1.736E-05      1.09
+   3  4.903E-05   6.543E-06     -17.149467   -1.470E-06      1.46
+   4  5.116E-05   2.576E-06     -17.149467   -3.584E-07      1.16
+   5  1.305E-05   1.043E-06     -17.149467   -8.076E-08      1.11
+   6  6.814E-06   4.459E-07     -17.149467   -1.637E-08      1.10
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0002  9.9983 10.0000   1.216E-03  2.085E-03 -3.299E-08
+   2  H  8.5459  8.8625 10.0000  -5.972E-04 -3.606E-04  1.567E-08
+   3  H 11.4518  8.8642 10.0000  -5.744E-04  5.619E-04 -6.227E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   341           GEOMETRY STEP NR.     81  ***
+ *** GNMAX=  2.084691E-03 [1.96E-03]     ETOT=    -17.149467  ***
+ *** GNORM=  8.792445E-04               DETOT=    -4.587E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.16  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  2.171E-04   6.666E-05     -17.149415    5.224E-05      1.08
+   2  2.378E-04   1.788E-05     -17.149461   -4.566E-05      1.05
+   3  8.087E-05   9.965E-06     -17.149465   -3.892E-06      1.12
+   4  8.010E-05   3.903E-06     -17.149466   -9.190E-07      1.09
+   5  2.160E-05   1.660E-06     -17.149466   -2.114E-07      1.03
+   6  1.121E-05   7.880E-07     -17.149466   -4.613E-08      1.09
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O  9.9998  9.9976 10.0000  -2.352E-03  1.971E-03 -2.281E-07
+   2  H  8.5494  8.8646 10.0000   1.182E-03  1.047E-03 -4.290E-08
+   3  H 11.4551  8.8610 10.0000   1.087E-03 -7.405E-04 -5.097E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   347           GEOMETRY STEP NR.     82  ***
+ *** GNMAX=  2.351806E-03 [3.44E-03]     ETOT=    -17.149466  ***
+ *** GNORM=  1.231068E-03               DETOT=     1.511E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.47  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  2.114E-04   5.230E-05     -17.149436    2.945E-05      1.03
+   2  2.055E-04   1.325E-05     -17.149467   -3.038E-05      1.02
+   3  7.333E-05   7.213E-06     -17.149469   -2.615E-06      1.04
+   4  6.708E-05   2.890E-06     -17.149470   -5.762E-07      1.06
+   5  1.818E-05   1.330E-06     -17.149470   -1.405E-07      1.10
+   6  1.015E-05   7.029E-07     -17.149470   -3.275E-08      1.08
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0002  9.9972 10.0000   1.143E-03  2.094E-03 -2.376E-07
+   2  H  8.5460  8.8616 10.0000  -5.543E-04 -3.179E-04 -2.906E-08
+   3  H 11.4520  8.8631 10.0000  -5.108E-04  5.261E-04 -1.545E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   353           GEOMETRY STEP NR.     83  ***
+ *** GNMAX=  2.093898E-03 [3.40E-03]     ETOT=    -17.149470  ***
+ *** GNORM=  8.587804E-04               DETOT=    -4.290E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.34  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   2.1448E-07
+   1  1.115E-04   3.524E-05     -17.149458    1.243E-05      1.05
+   2  1.240E-04   9.521E-06     -17.149470   -1.258E-05      1.02
+   3  3.659E-05   5.327E-06     -17.149471   -1.067E-06      1.03
+   4  3.615E-05   2.077E-06     -17.149472   -2.517E-07      1.02
+   5  1.122E-05   8.546E-07     -17.149472   -5.602E-08      1.04
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9968 10.0000  -9.454E-04  1.637E-03  5.689E-08
+   2  H  8.5477  8.8626 10.0000   3.692E-04  4.089E-04 -6.222E-08
+   3  H 11.4536  8.8614 10.0000   3.301E-04 -1.429E-04 -3.670E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   358           GEOMETRY STEP NR.     84  ***
+ *** GNMAX=  1.636671E-03 [1.76E-03]     ETOT=    -17.149472  ***
+ *** GNORM=  6.671100E-04               DETOT=    -1.532E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.17  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  8.742E-05   2.912E-05     -17.149463    8.351E-06      1.01
+   2  9.841E-05   8.024E-06     -17.149472   -8.363E-06      1.03
+   3  3.536E-05   4.521E-06     -17.149472   -7.081E-07      1.10
+   4  3.569E-05   1.806E-06     -17.149473   -1.698E-07      1.03
+   5  8.807E-06   7.222E-07     -17.149473   -3.897E-08      1.05
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0002  9.9964 10.0000   8.409E-04  1.732E-03  1.343E-07
+   2  H  8.5464  8.8612 10.0000  -3.371E-04 -1.484E-04  4.662E-08
+   3  H 11.4525  8.8619 10.0000  -2.927E-04  3.478E-04  3.711E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   363           GEOMETRY STEP NR.     85  ***
+ *** GNMAX=  1.732111E-03 [1.42E-03]     ETOT=    -17.149473  ***
+ *** GNORM=  6.707780E-04               DETOT=    -9.295E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.24  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.037E-04   3.157E-05     -17.149463    9.813E-06      1.02
+   2  1.025E-04   8.803E-06     -17.149472   -9.649E-06      1.05
+   3  3.637E-05   5.017E-06     -17.149473   -8.222E-07      1.06
+   4  3.911E-05   1.988E-06     -17.149473   -2.015E-07      1.06
+   5  1.040E-05   7.936E-07     -17.149474   -4.538E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9960 10.0000  -8.989E-04  1.615E-03  1.882E-07
+   2  H  8.5477  8.8617 10.0000   3.525E-04  3.887E-04  2.182E-08
+   3  H 11.4536  8.8606 10.0000   3.249E-04 -1.456E-04  9.408E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   368           GEOMETRY STEP NR.     86  ***
+ *** GNMAX=  1.614980E-03 [1.33E-03]     ETOT=    -17.149474  ***
+ *** GNORM=  6.513491E-04               DETOT=    -9.050E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.28  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.022E-04   3.432E-05     -17.149461    1.210E-05      1.07
+   2  1.160E-04   9.470E-06     -17.149473   -1.159E-05      1.09
+   3  4.226E-05   5.344E-06     -17.149474   -9.821E-07      1.05
+   4  4.350E-05   2.117E-06     -17.149474   -2.381E-07      1.07
+   5  1.124E-05   8.543E-07     -17.149474   -5.399E-08      1.10
+   6  5.921E-06   3.624E-07     -17.149474   -1.079E-08      1.16
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0002  9.9956 10.0000   8.757E-04  2.050E-03  2.479E-07
+   2  H  8.5462  8.8601 10.0000  -4.411E-04 -2.335E-04  4.664E-08
+   3  H 11.4522  8.8612 10.0000  -3.953E-04  4.252E-04  1.487E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   374           GEOMETRY STEP NR.     87  ***
+ *** GNMAX=  2.050366E-03 [1.64E-03]     ETOT=    -17.149474  ***
+ *** GNORM=  7.857758E-04               DETOT=    -7.818E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.54  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.504E-04   4.553E-05     -17.149452    2.182E-05      1.04
+   2  1.494E-04   1.256E-05     -17.149473   -2.036E-05      1.05
+   3  4.699E-05   7.090E-06     -17.149475   -1.725E-06      1.06
+   4  4.839E-05   2.762E-06     -17.149475   -4.240E-07      1.13
+   5  1.322E-05   1.111E-06     -17.149475   -9.311E-08      1.05
+   6  7.379E-06   4.793E-07     -17.149475   -1.881E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9950 10.0000  -1.204E-03  1.927E-03 -7.859E-08
+   2  H  8.5483  8.8612 10.0000   6.161E-04  5.999E-04 -4.288E-09
+   3  H 11.4541  8.8592 10.0000   5.290E-04 -3.029E-04  1.348E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   380           GEOMETRY STEP NR.     88  ***
+ *** GNMAX=  1.927111E-03 [2.05E-03]     ETOT=    -17.149475  ***
+ *** GNORM=  8.349677E-04               DETOT=    -8.057E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.42  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.965E-04   5.656E-05     -17.149438    3.708E-05      1.05
+   2  2.059E-04   1.510E-05     -17.149471   -3.310E-05      1.07
+   3  6.807E-05   8.353E-06     -17.149474   -2.803E-06      1.15
+   4  6.441E-05   3.276E-06     -17.149475   -6.619E-07      1.15
+   5  1.766E-05   1.390E-06     -17.149475   -1.510E-07      1.04
+   6  9.516E-06   6.749E-07     -17.149475   -3.263E-08      1.20
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0004  9.9944 10.0000   1.901E-03  2.054E-03  1.882E-07
+   2  H  8.5451  8.8581 10.0000  -9.786E-04 -6.426E-04  3.860E-08
+   3  H 11.4514  8.8608 10.0000  -8.588E-04  8.050E-04  2.340E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   386           GEOMETRY STEP NR.     89  ***
+ *** GNMAX=  2.053746E-03 [3.14E-03]     ETOT=    -17.149475  ***
+ *** GNORM=  1.084599E-03               DETOT=     3.346E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.67  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  3.406E-04   8.688E-05     -17.149378    9.703E-05      1.05
+   2  3.366E-04   2.240E-05     -17.149460   -8.224E-05      1.12
+   3  1.186E-04   1.234E-05     -17.149467   -7.139E-06      1.08
+   4  1.114E-04   4.947E-06     -17.149469   -1.603E-06      1.06
+   5  2.989E-05   2.237E-06     -17.149469   -3.913E-07      1.05
+   6  1.625E-05   1.159E-06     -17.149469   -9.094E-08      1.10
+   7  6.364E-06   6.717E-07     -17.149469   -2.925E-08      1.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O  9.9997  9.9936 10.0000  -3.324E-03  1.986E-03  1.576E-07
+   2  H  8.5506  8.8617 10.0000   1.813E-03  1.537E-03 -1.269E-08
+   3  H 11.4562  8.8563 10.0000   1.585E-03 -1.138E-03  7.191E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   393           GEOMETRY STEP NR.     90  ***
+ *** GNMAX=  3.323639E-03 [5.49E-03]     ETOT=    -17.149469  ***
+ *** GNORM=  1.648271E-03               DETOT=     5.538E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.62  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   2.7692E-07
+   1  2.975E-04   7.170E-05     -17.149413    5.605E-05      1.03
+   2  2.854E-04   1.782E-05     -17.149472   -5.860E-05      1.07
+   3  1.109E-04   9.622E-06     -17.149477   -5.070E-06      1.04
+   4  9.941E-05   3.926E-06     -17.149478   -1.115E-06      1.12
+   5  2.513E-05   1.892E-06     -17.149478   -2.812E-07      1.05
+   6  1.393E-05   1.048E-06     -17.149478   -6.902E-08      1.08
+   7  5.039E-06   5.993E-07     -17.149478   -2.448E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0003  9.9933 10.0000   1.331E-03  2.120E-03 -7.424E-08
+   2  H  8.5456  8.8574 10.0000  -7.435E-04 -4.628E-04  5.037E-09
+   3  H 11.4517  8.8595 10.0000  -6.621E-04  6.529E-04  1.541E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   400           GEOMETRY STEP NR.     91  ***
+ *** GNMAX=  2.120129E-03 [5.09E-03]     ETOT=    -17.149478  ***
+ *** GNORM=  9.368296E-04               DETOT=    -9.109E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.48  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   4.5547E-07
+   1  1.339E-04   3.952E-05     -17.149462    1.621E-05      1.03
+   2  1.485E-04   1.040E-05     -17.149479   -1.649E-05      1.11
+   3  5.740E-05   5.748E-06     -17.149480   -1.404E-06      1.05
+   4  5.644E-05   2.266E-06     -17.149480   -3.236E-07      1.06
+   5  1.459E-05   9.937E-07     -17.149480   -7.573E-08      1.11
+   6  7.961E-06   4.904E-07     -17.149480   -1.689E-08      1.08
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9929 10.0000  -8.501E-04  1.902E-03  1.339E-08
+   2  H  8.5478  8.8588 10.0000   4.136E-04  4.502E-04 -1.443E-08
+   3  H 11.4538  8.8574 10.0000   3.709E-04 -1.704E-04 -3.880E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   406           GEOMETRY STEP NR.     92  ***
+ *** GNMAX=  1.901750E-03 [2.29E-03]     ETOT=    -17.149480  ***
+ *** GNORM=  7.363325E-04               DETOT=    -2.096E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.45  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0481E-07
+   1  1.011E-04   3.127E-05     -17.149471    9.513E-06      1.04
+   2  1.029E-04   8.601E-06     -17.149481   -9.617E-06      1.16
+   3  3.275E-05   4.812E-06     -17.149481   -8.020E-07      1.05
+   4  3.259E-05   1.873E-06     -17.149482   -1.957E-07      1.11
+   5  8.784E-06   7.437E-07     -17.149482   -4.262E-08      1.11
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0002  9.9925 10.0000   7.904E-04  1.584E-03  2.084E-07
+   2  H  8.5464  8.8573 10.0000  -3.205E-04 -1.297E-04  3.978E-09
+   3  H 11.4525  8.8580 10.0000  -2.880E-04  3.502E-04 -2.947E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   411           GEOMETRY STEP NR.     93  ***
+ *** GNMAX=  1.584388E-03 [1.53E-03]     ETOT=    -17.149482  ***
+ *** GNORM=  6.200503E-04               DETOT=    -1.145E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.48  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  9.360E-05   2.868E-05     -17.149473    8.100E-06      1.05
+   2  9.365E-05   7.952E-06     -17.149482   -8.032E-06      1.05
+   3  3.208E-05   4.506E-06     -17.149482   -6.802E-07      1.09
+   4  3.301E-05   1.786E-06     -17.149482   -1.649E-07      1.21
+   5  8.069E-06   7.139E-07     -17.149482   -3.717E-08      1.07
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9921 10.0000  -8.245E-04  1.570E-03 -8.071E-08
+   2  H  8.5476  8.8578 10.0000   3.093E-04  3.573E-04 -1.762E-08
+   3  H 11.4536  8.8567 10.0000   3.121E-04 -1.324E-04 -5.346E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   416           GEOMETRY STEP NR.     94  ***
+ *** GNMAX=  1.570166E-03 [1.31E-03]     ETOT=    -17.149482  ***
+ *** GNORM=  6.221433E-04               DETOT=    -8.143E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.47  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.025E-04   3.172E-05     -17.149472    1.018E-05      1.04
+   2  1.057E-04   8.784E-06     -17.149482   -9.843E-06      1.09
+   3  3.765E-05   4.968E-06     -17.149483   -8.334E-07      1.04
+   4  3.933E-05   1.965E-06     -17.149483   -2.023E-07      1.04
+   5  1.002E-05   7.906E-07     -17.149483   -4.577E-08      1.14
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0002  9.9917 10.0000   9.752E-04  1.547E-03 -1.255E-07
+   2  H  8.5464  8.8563 10.0000  -3.869E-04 -1.958E-04  4.747E-08
+   3  H 11.4523  8.8573 10.0000  -3.699E-04  4.008E-04  1.720E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   421           GEOMETRY STEP NR.     95  ***
+ *** GNMAX=  1.546574E-03 [1.47E-03]     ETOT=    -17.149483  ***
+ *** GNORM=  6.522136E-04               DETOT=    -7.482E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.36  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.194E-04   3.768E-05     -17.149468    1.538E-05      1.08
+   2  1.328E-04   1.026E-05     -17.149482   -1.428E-05      1.14
+   3  4.932E-05   5.781E-06     -17.149483   -1.222E-06      1.06
+   4  5.090E-05   2.300E-06     -17.149484   -2.884E-07      1.10
+   5  1.256E-05   9.518E-07     -17.149484   -6.743E-08      1.21
+   6  6.897E-06   4.200E-07     -17.149484   -1.395E-08      1.08
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9913 10.0000  -1.107E-03  1.897E-03  5.027E-08
+   2  H  8.5481  8.8572 10.0000   5.234E-04  5.189E-04 -2.043E-08
+   3  H 11.4540  8.8554 10.0000   5.227E-04 -3.051E-04 -4.237E-09
+ ****************************************************************
+ *** TOTAL STEP NR.   427           GEOMETRY STEP NR.     96  ***
+ *** GNMAX=  1.896512E-03 [1.81E-03]     ETOT=    -17.149484  ***
+ *** GNORM=  7.981100E-04               DETOT=    -4.905E-07  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.67  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  1.680E-04   5.201E-05     -17.149453    3.080E-05      1.06
+   2  1.859E-04   1.396E-05     -17.149481   -2.772E-05      1.05
+   3  6.426E-05   7.771E-06     -17.149483   -2.347E-06      1.06
+   4  6.396E-05   3.044E-06     -17.149483   -5.557E-07      1.07
+   5  1.640E-05   1.287E-06     -17.149484   -1.271E-07      1.08
+   6  9.417E-06   6.061E-07     -17.149484   -2.744E-08      1.13
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0003  9.9907 10.0000   1.673E-03  1.850E-03  7.211E-08
+   2  H  8.5455  8.8546 10.0000  -7.934E-04 -5.132E-04  9.033E-09
+   3  H 11.4514  8.8570 10.0000  -8.174E-04  7.561E-04 -2.630E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   433           GEOMETRY STEP NR.     97  ***
+ *** GNMAX=  1.850281E-03 [2.60E-03]     ETOT=    -17.149484  ***
+ *** GNORM=  9.634930E-04               DETOT=     2.081E-08  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.45  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.0000E-07
+   1  2.895E-04   7.472E-05     -17.149413    7.081E-05      1.08
+   2  2.914E-04   1.928E-05     -17.149473   -6.058E-05      1.11
+   3  1.045E-04   1.057E-05     -17.149479   -5.185E-06      1.04
+   4  9.816E-05   4.204E-06     -17.149480   -1.172E-06      1.07
+   5  2.624E-05   1.906E-06     -17.149480   -2.819E-07      1.06
+   6  1.411E-05   9.842E-07     -17.149480   -6.603E-08      1.09
+   7  5.664E-06   5.733E-07     -17.149480   -2.091E-08      1.15
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O  9.9997  9.9900 10.0000  -2.800E-03  2.024E-03  2.735E-07
+   2  H  8.5499  8.8574 10.0000   1.422E-03  1.235E-03  3.133E-08
+   3  H 11.4559  8.8528 10.0000   1.439E-03 -1.018E-03  2.120E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   440           GEOMETRY STEP NR.     98  ***
+ *** GNMAX=  2.800313E-03 [4.47E-03]     ETOT=    -17.149480  ***
+ *** GNORM=  1.437383E-03               DETOT=     3.501E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          7.61  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   1.7504E-07
+   1  2.474E-04   5.989E-05     -17.149442    3.829E-05      1.10
+   2  2.387E-04   1.496E-05     -17.149482   -4.057E-05      1.06
+   3  9.371E-05   8.106E-06     -17.149486   -3.491E-06      1.07
+   4  8.613E-05   3.296E-06     -17.149487   -7.656E-07      1.13
+   5  2.115E-05   1.578E-06     -17.149487   -1.942E-07      1.10
+   6  1.183E-05   8.574E-07     -17.149487   -4.743E-08      1.11
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0002  9.9897 10.0000   1.189E-03  1.851E-03  7.754E-08
+   2  H  8.5460  8.8541 10.0000  -5.467E-04 -3.191E-04 -3.183E-08
+   3  H 11.4519  8.8556 10.0000  -5.471E-04  5.510E-04  5.474E-08
+ ****************************************************************
+ *** TOTAL STEP NR.   446           GEOMETRY STEP NR.     99  ***
+ *** GNMAX=  1.850786E-03 [3.93E-03]     ETOT=    -17.149487  ***
+ *** GNORM=  8.058056E-04               DETOT=    -6.772E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          6.59  ***
+ ****************************************************************
+ WAVEFUNCTION GRADIENT TOLERANCE: 1.3216E-05
+ WAVEFUNCTION ENERGY TOLERANCE:   3.3860E-07
+   1  1.133E-04   3.220E-05     -17.149476    1.044E-05      1.08
+   2  1.175E-04   8.569E-06     -17.149487   -1.073E-05      1.12
+   3  4.272E-05   4.750E-06     -17.149488   -9.044E-07      1.07
+   4  3.340E-05   1.857E-06     -17.149488   -2.083E-07      1.11
+   5  1.063E-05   7.752E-07     -17.149488   -4.702E-08      1.08
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     8.0000000000
+    IN R-SPACE =                                     8.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =          -17.14948835 A.U.
+ (K+E1+L+N+X)          ENERGY SUM(1) =          -17.14948835 A.U.
+ (K)                  KINETIC ENERGY =           12.82348003 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =          -11.42443818 A.U.
+ (S)                           ESELF =           12.63317221 A.U.
+ (R)                             ESR =            0.81534707 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -16.08891278 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            1.73051269 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -4.19013010 A.U.
+          GRADIENT CORRECTION ENERGY =           -0.24914074 A.U.
+
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9893 10.0000  -8.727E-04  1.513E-03  5.639E-07
+   2  H  8.5476  8.8550 10.0000   3.159E-04  3.623E-04  1.052E-08
+   3  H 11.4536  8.8539 10.0000   3.152E-04 -1.352E-04  2.786E-11
+ ****************************************************************
+ *** TOTAL STEP NR.   451           GEOMETRY STEP NR.    100  ***
+ *** GNMAX=  1.512765E-03 [1.66E-03]     ETOT=    -17.149488  ***
+ *** GNORM=  6.145179E-04               DETOT=    -1.449E-06  ***
+ *** CNSTR=  0.000000E+00                TCPU=          5.46  ***
+ ****************************************************************
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ !! RGMOPT| THE MAX. NUMBER OF GEOSTEPS IS REACHED (  100)     !!
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ ================================================================
+ =              END OF GEOMETRY OPTIMIZATION                    =
+ ================================================================
+
+
+
+ RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
+ DENSITY WRITTEN TO FILE DENSITY
+ DENSITY WRITTEN TO FILE ELPOT
+
+ CALCULATE ELF FUNCTION 
+ DENSITY WRITTEN TO FILE ELF            
+ ELF: MINIMUM OF ELF   =                              0.00000000
+ ELF: MAXIMUM OF ELF   =                              0.99452293
+
+ ****************************************************************
+ *                                                              *
+ *                        FINAL RESULTS                         *
+ *                                                              *
+ ****************************************************************
+
+   ATOM          COORDINATES            GRADIENTS (-FORCES)
+   1  O 10.0000  9.9893 10.0000  -8.727E-04  1.513E-03  5.639E-07
+   2  H  8.5476  8.8550 10.0000   3.159E-04  3.623E-04  1.052E-08
+   3  H 11.4536  8.8539 10.0000   3.152E-04 -1.352E-04  2.786E-11
+
+ ****************************************************************
+
+
+ ELECTRONIC GRADIENT:
+    MAX. COMPONENT =    1.06255E-05         NORM =    7.75180E-07
+ NUCLEAR GRADIENT:
+    MAX. COMPONENT =    1.51277E-03         NORM =    6.14518E-04
+
+
+ TOTAL INTEGRATED ELECTRONIC DENSITY
+    IN G-SPACE =                                     8.0000000000
+    IN R-SPACE =                                     8.0000000000
+
+ (K+E1+L+N+X)           TOTAL ENERGY =          -17.14948835 A.U.
+ (K+E1+L+N+X)          ENERGY SUM(1) =          -17.14949016 A.U.
+ (K)                  KINETIC ENERGY =           12.82347822 A.U.
+ (E1=A-S+R)     ELECTROSTATIC ENERGY =          -11.42443818 A.U.
+ (S)                           ESELF =           12.63317221 A.U.
+ (R)                             ESR =            0.81534707 A.U.
+ (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -16.08891278 A.U.
+ (N)      N-L PSEUDOPOTENTIAL ENERGY =            1.73051269 A.U.
+ (X)     EXCHANGE-CORRELATION ENERGY =           -4.19013010 A.U.
+          GRADIENT CORRECTION ENERGY =           -0.24914074 A.U.
+
+                           <<<<< ASSUMED BONDS >>>>>
+    2 <-->  1    3 <-->  1
+ TOTAL NUMBER OF MOLECULAR STRUCTURES:  1
+                               BONDS
+ ATOM 1  ATOM 2   TYPE 1   TYPE 2      DISTANCE (BOHR, ANGSTROM)
+    2       1        H        O              1.84283     0.97518
+    3       1        H        O              1.84444     0.97604
+                               ANGLES
+    ATOM NUMBERS        ATOM TYPES       BOND ANGLES(DEGREES)     
+     2   1   3         H     O     H              104.0174
+ ****************************************************************
+
+
+
+ ****************************************************************
+ *                                                              *
+ *                            TIMING                            *
+ *                                                              *
+ ****************************************************************
+ SUBROUTINE       CALLS             SELF TIME          TOTAL TIME
+                            AVERAGE   MAXIMUM   AVERAGE   MAXIMUM
+ cpmd                 1        0.02      0.02    520.18    520.18
+ gmopts               1        0.00      0.00    518.93    518.93
+ RGMOPT               1        0.03      0.03    518.93    518.93
+ updwf              451        0.09      0.09    511.49    511.49
+ forcedr            451        0.00      0.00    504.17    504.17
+ forces             451        0.16      0.16    504.16    504.16
+ forces_a           451        0.01      0.01    427.49    427.49
+ rscpot             451        0.00      0.00    426.94    426.94
+ vofrho             452        0.01      0.01    385.09    385.09
+ VOFRHOB            452        5.29      5.29    347.11    347.11
+ INVFFTN           3635      192.04    192.04    192.04    192.04
+ FWFFTN            3170      158.73    158.73    158.73    158.73
+ GCENER             452       74.06     74.06    155.68    155.68
+ GRADEN             452       15.79     15.79    101.84    101.84
+ vpsi               454        8.30      8.30     73.56     73.56
+ rhoofr             453        8.21      8.21     44.66     44.66
+ VOFRHOA            452        1.87      1.87     37.97     37.97
+ xcener_new         452        2.51      2.51     29.33     29.33
+ lypuu              452       26.82     26.82     26.82     26.82
+ odiis              451        5.86      5.86      6.08      6.08
+ ppener             452        4.19      4.19      4.19      4.19
+ initrun              1        0.00      0.00      4.10      4.10
+ rinitwf              1        0.00      0.00      4.10      4.10
+ ATOMWF               1        0.00      0.00      4.10      4.10
+ forces_b           451        0.41      0.41      3.53      3.53
+ EICALC             453        3.40      3.40      3.40      3.40
+ potfor             110        2.66      2.66      2.66      2.66
+ RHOPRI               1        1.27      1.27      2.43      2.43
+ ortho              550        0.00      0.00      1.44      1.44
+ rgs                550        1.04      1.04      1.43      1.43
+ ovlap              451        0.98      0.98      1.42      1.42
+ fnonloc            454        0.62      0.62      1.03      1.03
+ ATRHO                1        0.79      0.79      0.89      0.89
+ ROTATE             451        0.68      0.68      0.68      0.68
+ dist_ksmat           1        0.01      0.01      0.63      0.63
+ rnlsm              456        0.00      0.00      0.55      0.55
+ RINFORCE             1        0.00      0.00      0.54      0.54
+ ****************************************************************
+
+       CPU TIME :    0 HOURS  8 MINUTES 40.16 SECONDS     
+   ELAPSED TIME :    0 HOURS  8 MINUTES 40.18 SECONDS     
+ ***      CPMD| SIZE OF THE PROGRAM IS NOT AVAILABLE          ***
+
+ PROGRAM CPMD ENDED AT:   2016-07-20 17:56:09.602   
diff --git a/test/unittests/cpmd_4.1/geo_opt/sd/run.sh b/test/unittests/cpmd_4.1/geo_opt/sd/run.sh
new file mode 100755
index 0000000000000000000000000000000000000000..74ce0ca5a55a21a25741d586bcf4cb42c8f14590
--- /dev/null
+++ b/test/unittests/cpmd_4.1/geo_opt/sd/run.sh
@@ -0,0 +1,3 @@
+export CPMD_PP_LIBRARY_PATH=../../
+export OMP_NUM_THREADS=1
+cpmd41 input.inp > output.out
diff --git a/test/unittests/cpmd_4.1/run_tests.py b/test/unittests/cpmd_4.1/run_tests.py
index 8a8ed73bfe74c4572dc3772bde55d3ed48655b8f..0c1d1fe76f7a06f3c0db582ba3ad11677f6bc745 100644
--- a/test/unittests/cpmd_4.1/run_tests.py
+++ b/test/unittests/cpmd_4.1/run_tests.py
@@ -31,7 +31,7 @@ def get_results(folder, metainfo_to_keep=None):
     """
     dirname = os.path.dirname(__file__)
     filename = os.path.join(dirname, folder, "output.out")
-    parser = CPMDParser(filename, None, debug=True, log_level=logging.CRITICAL)
+    parser = CPMDParser(filename, None, debug=True, log_level=logging.WARNING)
     results = parser.parse()
     return results
 
@@ -275,6 +275,108 @@ class TestSinglePoint(unittest.TestCase):
         # self.assertTrue(np.array_equal(result, expected_result))
 
 
+#===============================================================================
+class TestGeoOpt(unittest.TestCase):
+
+    @classmethod
+    def setUpClass(cls):
+        cls.results = get_results("geo_opt/bfgs", "section_run")
+
+    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, "bfgs")
+
+    def test_number_of_frames_in_sequence(self):
+        result = self.results["number_of_frames_in_sequence"]
+        self.assertEqual(result, 5)
+
+    def test_geometry_optimization_threshold_force(self):
+        result = self.results["geometry_optimization_threshold_force"]
+        expected_result = convert_unit(1.000000E-04, "bohr^-1*hartree")
+        self.assertEqual(result, expected_result)
+
+    def test_x_cpmd_initialized_forces(self):
+        self.results["x_cpmd_initialized_forces"]
+
+    def test_x_cpmd_initialized_positions(self):
+        self.results["x_cpmd_initialized_positions"]
+
+    def test_atom_forces(self):
+        result = self.results["atom_forces"]
+        expected_start = convert_unit(
+            -np.array([
+                [-1.780E-02, 8.421E-17,  7.760E-17],
+                [1.780E-02, 1.778E-16, 1.682E-16],
+            ]),
+            "hartree/bohr"
+        )
+        self.assertTrue(np.array_equal(result[0, :, :], expected_start))
+        expected_end = convert_unit(
+            -np.array([
+                [9.967E-05, 9.505E-17, 6.575E-17],
+                [-9.967E-05, 1.824E-16, 1.335E-16],
+            ]),
+            "hartree/bohr"
+        )
+        self.assertEqual(len(result), 5)
+        self.assertTrue(np.array_equal(result[-1, :, :], expected_end))
+
+    def test_atom_positions(self):
+        result = self.results["atom_positions"]
+        self.assertEqual(len(result), 5)
+        expected_start = convert_unit(
+            np.array([
+                [8.2600, 7.5589, 7.5589],
+                [6.8578, 7.5589, 7.5589],
+            ]),
+            "bohr"
+        )
+        self.assertTrue(np.array_equal(result[0], expected_start))
+        expected_end = convert_unit(
+            np.array([
+                [8.2854, 7.5589, 7.5589],
+                [6.8324, 7.5589, 7.5589],
+            ]),
+            "bohr"
+        )
+        self.assertTrue(np.array_equal(result[-1], expected_end))
+
+    def test_energy_total(self):
+        result = self.results["energy_total"]
+        expected_start = convert_unit(-1.132460, "hartree")
+        self.assertTrue(np.array_equal(result[0], expected_start))
+        expected_end = convert_unit(-1.132896, "hartree")
+        self.assertTrue(np.array_equal(result[-1], expected_end))
+
+    def test_frame_sequence_to_sampling_ref(self):
+        result = self.results["frame_sequence_to_sampling_ref"]
+        self.assertEqual(result, 0)
+
+    def test_frame_sequence_local_frames_ref(self):
+        result = self.results["frame_sequence_local_frames_ref"]
+        expected_result = np.array([0, 1, 2, 3, 4])
+        self.assertTrue(np.array_equal(result, expected_result))
+
+    def test_frame_sequence_potential_energy(self):
+        result = self.results["frame_sequence_potential_energy"]
+        self.assertEqual(len(result), 5)
+        expected_result = convert_unit(
+            np.array([
+                -1.132460,
+                -1.132885,
+                -1.132896,
+                -1.132896,
+                -1.132896,
+            ]),
+            "hartree"
+        )
+        self.assertTrue(np.array_equal(result, expected_result))
+
+
 # #===============================================================================
 # class TestErrors(unittest.TestCase):
     # """Test misc. error stuations which may occur during the parsing.
@@ -504,93 +606,7 @@ class TestSinglePoint(unittest.TestCase):
         # self.assertEqual(result, "120")
 
 
-# #===============================================================================
-# class TestGeoOpt(unittest.TestCase):
 
-    # @classmethod
-    # def setUpClass(cls):
-        # cls.results = get_results("geo_opt/cg", "section_run")
-
-    # def test_geometry_optimization_converged(self):
-        # result = self.results["geometry_optimization_converged"]
-        # self.assertTrue(result)
-
-    # def test_number_of_frames_in_sequence(self):
-        # result = self.results["number_of_frames_in_sequence"]
-        # self.assertEqual(result, 7)
-
-    # def test_frame_sequence_to_sampling_ref(self):
-        # result = self.results["frame_sequence_to_sampling_ref"]
-        # self.assertEqual(result, 0)
-
-    # def test_frame_sequence_local_frames_ref(self):
-        # result = self.results["frame_sequence_local_frames_ref"]
-        # expected_result = np.array([0, 1, 2, 3, 4, 5, 6])
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # 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([
-                # -17.1534159246,
-                # -17.1941015290,
-                # -17.2092321965,
-                # -17.2097667733,
-                # -17.2097743028,
-                # -17.2097743229,
-                # -17.20977820662248,
-            # ]),
-            # "hartree"
-        # )
-        # self.assertTrue(np.array_equal(result, expected_result))
-
-    # def test_atom_positions(self):
-        # result = self.results["atom_positions"]
-        # expected_start = convert_unit(
-            # np.array([
-                # [12.2353220000, 1.3766420000, 10.8698800000],
-                # [12.4175775999, 2.2362362573, 11.2616216864],
-                # [11.9271436933, 1.5723516602, 10.0115134757],
-            # ]),
-            # "angstrom"
-        # )
-
-        # expected_end = convert_unit(
-            # np.array([
-                # [12.2353220000, 1.3766420000, 10.8698800000],
-                # [12.4958164689, 2.2307248873, 11.3354322515],
-                # [11.9975558616, 1.5748085240, 10.0062792262],
-            # ]),
-            # "angstrom"
-        # )
-        # result_start = result[0,:,:]
-        # result_end = result[-1,:,:]
-        # self.assertTrue(np.array_equal(result_start, expected_start))
-        # self.assertTrue(np.array_equal(result_end, expected_end))
 
 
 # # ===============================================================================
@@ -1030,6 +1046,7 @@ class TestSinglePoint(unittest.TestCase):
 if __name__ == '__main__':
     suites = []
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestSinglePoint))
+    suites.append(unittest.TestLoader().loadTestsFromTestCase(TestGeoOpt))
     suites.append(unittest.TestLoader().loadTestsFromTestCase(TestInputParser))
     alltests = unittest.TestSuite(suites)
     unittest.TextTestRunner(verbosity=0).run(alltests)