diff --git a/src/pymatgen/core/ion.py b/src/pymatgen/core/ion.py index c3d7cf3271c..52408713463 100644 --- a/src/pymatgen/core/ion.py +++ b/src/pymatgen/core/ion.py @@ -173,9 +173,10 @@ def get_reduced_formula_and_factor( el_amt_dict = {k: int(round(v)) for k, v in comp.get_el_amt_dict().items()} formula, factor = reduce_formula(el_amt_dict, iupac_ordering=iupac_ordering) - if (self.composition.get("H") and self.composition.get("O")) is not None: + # This line checks specifically that the contains an equal amount of O and H. When that is the case, + # they should be displayed as "OH" rather than "HO". + if self.composition.get("H") == self.composition.get("O"): formula = formula.replace("HO", "OH") - if nH2O > 0: formula += f".{nH2O}H2O" @@ -187,6 +188,13 @@ def get_reduced_formula_and_factor( elif formula == "H2CO": formula = "CH3COOH" factor /= 2 + # phosphoric acid system + elif formula == "PH3O4": + formula = "H3PO4" + elif formula == "PHO4": + formula = "HPO4" + elif formula == "P(HO2)2": + formula = "H2PO4" # acetate elif formula == "H3(CO)2": formula = "CH3COO" @@ -205,6 +213,29 @@ def get_reduced_formula_and_factor( elif formula == "O" and factor % 3 == 0: formula = "O3" factor /= 3 + # ammonia + elif formula == "H4N": + formula = "NH4" + elif formula == "H3N": + formula = "NH3" + # methane + elif formula == "H4C": + formula = "CH4" + # thiocyanate + elif formula == "CSN": + formula = "SCN" + # triiodide, nitride, an phosphide + elif formula in ["I", "N", "P"] and self.charge == -1: + formula += "3" + factor /= 3 + # formate # codespell:ignore + elif formula == "HCOO": + formula = "HCO2" + # oxalate + elif formula == "CO2": + formula = "C2O4" + factor *= 2 + # diatomic gases elif formula in {"O", "N", "F", "Cl", "H"} and factor % 2 == 0: formula += "2" factor /= 2 diff --git a/src/pymatgen/core/structure.py b/src/pymatgen/core/structure.py index f0d7d477ad6..fb864bbd0bb 100644 --- a/src/pymatgen/core/structure.py +++ b/src/pymatgen/core/structure.py @@ -1874,7 +1874,7 @@ def get_symmetric_neighbor_list( redundant.append(jdx) # Delete the redundant neighbors - m = ~np.in1d(np.arange(len(bonds[0])), redundant) + m = ~np.isin(np.arange(len(bonds[0])), redundant) idcs_dist = np.argsort(bonds[3][m]) bonds = (bonds[0][m][idcs_dist], bonds[1][m][idcs_dist], bonds[2][m][idcs_dist], bonds[3][m][idcs_dist]) diff --git a/src/pymatgen/io/multiwfn.py b/src/pymatgen/io/multiwfn.py new file mode 100644 index 00000000000..bd709a9af4f --- /dev/null +++ b/src/pymatgen/io/multiwfn.py @@ -0,0 +1,546 @@ +""" +This module implements input/output processing from Multiwfn. + +Currently, the focus of this module is on processing Quantum Theory of Atoms in Molecules (QTAIM) outputs from +Multiwfn. Additional features may be added over time as needed/desired. +""" + +from __future__ import annotations + +import copy +import warnings +from typing import TYPE_CHECKING, Any, Literal + +import numpy as np + +if TYPE_CHECKING: + from pymatgen.core.structure import Molecule + from pymatgen.util.typing import PathLike + +__author__ = "Santiago Vargas, Evan Spotte-Smith" +__copyright__ = "Copyright 2024, The Materials Project" +__version__ = "0.1" +__maintainer__ = "Evan Spotte-Smith" +__email__ = "santiagovargas921@gmail.com, espottesmith@gmail.com" +__date__ = "July 10, 2024" + + +QTAIM_CONDITIONALS = { + "cp_num": ["----------------"], + "ele_info": ["Corresponding", "nucleus:"], + "connected_bond_paths": ["Connected", "atoms:"], + "pos_ang": ["Position", "(Angstrom):"], + "density_total": ["Density", "of", "all", "electrons:"], + "density_alpha": ["Density", "of", "Alpha", "electrons:"], + "density_beta": ["Density", "of", "Beta", "electrons:"], + "spin_density": ["Spin", "density", "of", "electrons:"], + "lol": ["Localized", "orbital", "locator"], + "energy_density": ["Energy", "density", "E(r)"], + "Lagrangian_K": ["Lagrangian", "kinetic", "energy"], + "Hamiltonian_K": ["Hamiltonian", "kinetic", "energy"], + "lap_e_density": ["Laplacian", "electron", "density:"], + "e_loc_func": ["Electron", "localization", "function"], + "ave_loc_ion_E": ["Average", "local", "ionization", "energy"], + "delta_g_promolecular": ["Delta-g", "promolecular"], + "delta_g_hirsh": ["Delta-g", "Hirshfeld"], + "esp_nuc": ["ESP", "nuclear", "charges:"], + "esp_e": ["ESP", "electrons:"], + "esp_total": ["Total", "ESP:"], + "grad_norm": ["Components", "gradient", "x/y/z"], + "lap_norm": ["Components", "Laplacian", "x/y/z"], + "eig_hess": ["Eigenvalues", "Hessian:"], + "det_hessian": ["Determinant", "Hessian:"], + "ellip_e_dens": ["Ellipticity", "electron", "density:"], + "eta": ["eta", "index:"], +} + + +def extract_info_from_cp_text( + lines_split: list[list[str]], cp_type: Literal["atom", "bond", "ring", "cage"], conditionals: dict[str, list[str]] +) -> tuple[str, dict[str, Any]]: + """ + Extract specific information from a Multiwfn QTAIM output. + + Args: + lines_split (List[List[str]]): List of lines from a (pre-processed) CP file, containing only information + regarding one critical point, split by whitespace + cp_type: Type of critical point. Currently, can be "atom", "bond", "ring", or "cage" + conditionals (Dict[str, List[str]]): Parameters to extract with strings to search for to see if the + data is present + + Returns: + cp_dict: dictionary of critical point information + """ + + cp_dict: dict[str, Any] = dict() + + cp_name = "null" + + this_conditionals = copy.deepcopy(conditionals) + + for ind, i in enumerate(lines_split): + for k, v in this_conditionals.items(): + if all(x in i for x in v): + if k == "cp_num": + cp_dict[k] = int(i[2][:-1]) + + # Placeholder name + # For nuclear critical points, this can be overwritten later (see below) + cp_name = f"{cp_dict[k]}_{cp_type}" + + elif k == "ele_info": + if i[2] == "Unknown": + cp_name = str(cp_dict["cp_num"]) + "_Unknown" + cp_dict["number"] = "Unknown" + cp_dict["ele"] = "Unknown" + else: + if len(i) == 3: + cp_dict["element"] = i[2].split("(")[1][:-1] + cp_dict["number"] = i[2].split("(")[0] + else: + cp_dict["element"] = i[2].split("(")[1] + cp_dict["number"] = i[2].split("(")[0] + cp_name = cp_dict["number"] + "_" + cp_dict["element"] + + elif k == "connected_bond_paths": + list_raw = list(i[2:]) + # save only items that contain a number + list_raw = [x for x in list_raw if any(char.isdigit() for char in x)] # type: ignore[misc] + list_raw = [int(x.split("(")[0]) for x in list_raw] # type: ignore[misc] + cp_dict[k] = list_raw + + elif k == "pos_ang": + cp_dict[k] = [float(x) for x in i[2:]] + + elif k == "esp_total": + cp_dict[k] = float(i[2]) + + elif k == "eig_hess": + cp_dict[k] = np.sum(np.array([float(x) for x in i[-3:]])) + + elif k in ("grad_norm", "lap_norm"): + cp_dict[k] = float(lines_split[ind + 2][-1]) + + else: + cp_dict[k] = float(i[-1]) + + this_conditionals.pop(k) + break + + return cp_name, cp_dict + + +def parse_cp(lines: list[str]) -> tuple[str | None, dict[str, Any]]: + """ + Parse information from a single QTAIM critical point. + + Args: + lines (List[str]): list of lines from a (preparsed) CP file, containing only information regarding one + critical point + Returns: + cp_dict: dictionary of critical point information + """ + lines_split = [line.split() for line in lines] + + cp_type = None + + # Figure out what kind of critical-point we're dealing with + if "(3,-3)" in lines_split[0]: + cp_type = "atom" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths"]} + elif "(3,-1)" in lines_split[0]: + cp_type = "bond" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["ele_info"]} + elif "(3,+1)" in lines_split[0]: + cp_type = "ring" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths", "ele_info"]} + elif "(3,+3)" in lines_split[0]: + cp_type = "cage" + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths", "ele_info"]} + else: + return None, dict() + + return extract_info_from_cp_text(lines_split, cp_type, conditionals) # type: ignore[arg-type] + + +def get_qtaim_descs(file: PathLike) -> dict[str, dict[str, Any]]: + """ + Parse CPprop file from multiwfn by parsing each individual critical-point section. + + Args: + file (PathLike): path to CPprop file + + Returns: + descriptors (Dict[str, Dict[str, Any]]): Output dictionary of QTAIM descriptors + + """ + + cp_sections = list() + descriptors = dict() + + with open(file) as f: + lines = f.readlines() + lines = [line[:-1] for line in lines] + + # section lines into segments on ---------------- + lines_segment: list[str] = list() + for ind, line in enumerate(lines): + if "----------------" in line: + lines_segment = list() + lines_segment.append(line) + if ind < len(lines) - 1: + if "----------------" in lines[ind + 1]: + cp_sections.append(lines_segment) + else: + cp_sections.append(lines_segment) + + for section in cp_sections: + cp_name, cp_dict = parse_cp(section) + + # Possibility that parsing fails + if cp_name: + descriptors[cp_name] = cp_dict + + return descriptors + + +def separate_cps_by_type(qtaim_descs: dict[Any, dict[str, Any]]) -> dict[str, dict[Any, dict[str, Any]]]: + """ + Separates QTAIM descriptors by type (atom, bond, ring, or cage) + + Args: + qtaim_descs (Dict[str, Dict[str, Any]]): Dictionary where keys are CP names and values are dictionaries of + descriptors obtained from `get_qtaim_descs` and `parse_cp` + + Returns: + organized_descs (Dict[str, Dict[str, Dict[str, Any]]]): Dictionary of organized QTAIM critical points and their + descriptors. Keys are "atom", "bond", "ring", and "cage", and values are dicts + {: } + """ + + organized_descs: dict[str, dict[str, dict[str, Any]]] = { + "atom": dict(), + "bond": dict(), + "ring": dict(), + "cage": dict(), + } + + for k, v in qtaim_descs.items(): + if "bond" in k: + organized_descs["bond"][k] = v + elif "ring" in k: + organized_descs["ring"][k] = v + elif "cage" in k: + organized_descs["cage"][k] = v + elif "Unknown" not in k: + organized_descs["atom"][k] = v + + return organized_descs + + +def match_atom_cp( + molecule: Molecule, index: int, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5 +) -> tuple[str | None, dict]: + """ + From a dictionary with an atom's position and element symbol, find the corresponding cp in the atom CP dictionary + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + index (int): index of the atom to be matched + atom_cp_dict (Dict[str, Dict[str, Any]]): Dictionary where keys are critical point names and values are + descriptors, including element symbol and position + max_distance (float): Maximum distance (in Angstrom) that a critical point can be away from an atom center + and be associated with that atom. Default is 0.5 Angstrom + + Returns: + cp_name (str | None): Key of atom_cp_dict; the name of the atom critical point corresponding to this atom. If + no match is found, this will be None + cp_dict (Dict): Dictionary of CP descriptors matching this atom + """ + + atom = molecule.sites[index] + atom_symbol = atom.species_string + + for cp_name, cp_dict in atom_cp_dict.items(): + if int(cp_name.split("_")[0]) == index + 1 and cp_dict["element"] == atom_symbol: + return cp_name, cp_dict + + if cp_dict["element"] == atom_symbol: + distance = np.linalg.norm(np.array(cp_dict["pos_ang"]) - atom.coords) + + if distance < max_distance: + return cp_name, cp_dict + + # No match + return None, dict() + + +def map_atoms_cps( + molecule: Molecule, atom_cp_dict: dict[str, dict[str, Any]], max_distance: float = 0.5 +) -> tuple[ + dict[int, dict[str, Any]], + list[int], +]: + """ + Connect atom CPs to atoms by their positions. + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + atom_cp_dict (Dict[str, Dict[str, Any]]): Dictionary where keys are critical point names and values are + descriptors, including element symbol and position + max_distance (float): Maximum distance (in Angstrom) that a critical point can be away from an atom center + and be associated with that atom. Default is 0.5 Angstrom + Returns: + index_to_cp_desc (Dict[int, Dict[str, Any]]): Dictionary mapping atomic indices to atom critical point + descriptors + missing_atoms (List[int]): list of dft atoms that do not have a cp found in qtaim + """ + + index_to_cp_desc = dict() + missing_atoms = list() + + for index in range(len(molecule)): + # finds cp by distance and naming scheme from CPprop.txt + cp_name, this_atom_cp = match_atom_cp(molecule, index, atom_cp_dict, max_distance=max_distance) + + # If this is False, that means no match was found + if cp_name: + index_to_cp_desc[index] = this_atom_cp + index_to_cp_desc[index]["name"] = cp_name + else: + index_to_cp_desc[index] = dict() + missing_atoms.append(index) + + return index_to_cp_desc, missing_atoms + + +def add_atoms( + molecule: Molecule, + organized_cps: dict[str, dict[Any, dict[str, Any]]], + bond_atom_criterion: Literal["qtaim", "distance", "combined"] = "combined", + dist_threshold_bond: float = 1.0, + dist_threshold_ring_cage: float = 3.0, + distance_margin: float = 0.5, +) -> dict[str, dict[str, dict[str, Any]]]: + """ + Modify bond, ring, and cage CPs to include information about surrounding critical points. Bonds will include + information about the atoms that make up the bond. Rings will include the names of neighboring bonds and the + indices of the atoms involved, and cages will include information on neighboring rings, bonds, and the atoms + involved. + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + organized_cps (Dict[str, Dict[Any, Dict[str, Any]]]): Keys are CP categories ("atom", "bond", "ring", and + "cage"). Values are themselves dictionaries, where the keys are CP names (or atom indices) and the values + are CP descriptors + bond_atom_criterion (Literal["qtaim", "distance", "combined"]): If this is "qtaim", the inherent bonding + definition obtained from QTAIM/Multiwfn will be used to link bond CPs to atoms involved in those bonds. If + it is "distance", a distance-based metric will be used instead, where the atoms closest to the bond CP will + be assumed to be bonded. If this is "combined", then the QTAIM/Multiwfn definition will be used where + available, and a distance metric will be used for all bond CPs lacking a definition from QTAIM/Multiwfn. + NOTE: to use "qtaim" or "combined" as `bond_atom_criterion`, you must have used `map_atoms_cps` to link atom + numbers from Multiwfn to atom indices in `molecule`. + dist_threshold_bond (float): If the nearest atoms to a bond CP are further from the bond CP than this threshold + (default 1.0 Angstrom), then a warning will be raised. + dist_threshold_ring_cage (float): If the nearest bond CPs to a ring CP or the nearest ring CPs to a cage CP are + further than this threshold (default 3.0 Angstrom), then a warning will be raised. + distance_margin (float): Rings must be made up of at least three bonds, and cages must be made up of at least + three rings. We therefore define rings by the three closest bond CPs and cages by the three closest ring + CPs. We associate additional bond/ring CPs with ring/cage CPs if they are no further than the third-closest + bond/ring CP, plus this margin. Default is 0.5 Angstrom + + Returns: + modified_organized_cps (Dict[str, Dict[str, Dict[str, Any]]]): CP dict with additional information added. + """ + + def sort_cps_by_distance( + position: np.ndarray, + options: dict[Any, dict[str, Any]], + ): + dists = list() + for oname, oval in options.items(): + opos = np.array(oval["pos_ang"]) + dists.append((np.linalg.norm(position - opos), oname)) + + return sorted(dists) + + modified_organized_cps = copy.deepcopy(organized_cps) + + atom_info = {i: {"pos_ang": s.coords} for i, s in enumerate(molecule.sites)} + + # Can only include bonds where the connected atoms are provided + if bond_atom_criterion == "qtaim": + modified_organized_cps["bond"] = { + k: v for k, v in modified_organized_cps["bond"].items() if "connected_bond_paths" in v + } + + atom_cps = modified_organized_cps["atom"] + bond_cps = modified_organized_cps["bond"] + ring_cps = modified_organized_cps["ring"] + cage_cps = modified_organized_cps["cage"] + + if len(bond_cps) > 0 and len(atom_info) < 2: + raise ValueError("Cannot have a bond CP with less than two atom CPs!") + + if len(ring_cps) > 0 and len(bond_cps) < 3: + raise ValueError("Cannot have a ring CP with less than three bond CPs!") + + if len(cage_cps) > 0 and len(ring_cps) < 3: + raise ValueError("Cannot have a cage CP with less than three ring CPs!") + + for cp_name, cp_desc in bond_cps.items(): + if bond_atom_criterion == "distance": + # NOTE: for bonds, we associate based on atoms, NOT based on atom CPs + sorted_atoms = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), atom_info) + + if sorted_atoms[1][0] > dist_threshold_bond: + warnings.warn("Warning: bond CP is far from bonding atoms") + + # Assume only two atoms involved in bond + modified_organized_cps["bond"][cp_name]["atom_inds"] = sorted([ca[1] for ca in sorted_atoms[:2]]) + elif bond_atom_criterion == "qtaim": + bond_atoms_list = list() + for index in cp_desc["connected_bond_paths"]: + for true_index, descriptors in atom_cps.items(): + if int(descriptors["name"].split("_")[0]) == index: + bond_atoms_list.append(true_index) + break + + modified_organized_cps["bond"][cp_name]["atom_inds"] = sorted(bond_atoms_list) + else: + if "connected_bond_paths" in cp_desc: + bond_atoms_list = list() + for index in cp_desc["connected_bond_paths"]: + for true_index, descriptors in atom_cps.items(): + if int(descriptors["name"].split("_")[0]) == index: + bond_atoms_list.append(true_index) + break + if len(bond_atoms_list) != 2: + raise ValueError(f"Could not match all atoms in connected_bond_paths for bond CP {cp_name}") + else: + sorted_atoms = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), atom_info) + + if sorted_atoms[1][0] > dist_threshold_bond: + warnings.warn("Warning: bond CP is far from bonding atoms") + + bond_atoms_list = sorted([ca[1] for ca in sorted_atoms[:2]]) + + modified_organized_cps["bond"][cp_name]["atom_inds"] = sorted(bond_atoms_list) + + for cp_name, cp_desc in ring_cps.items(): + sorted_bonds = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), bond_cps) + max_close_dist = sorted_bonds[2][0] + + if max_close_dist > dist_threshold_ring_cage: + warnings.warn("Warning: ring CP is far from closest bond CPs.") + + # Assume that the three closest bonds are all part of the ring + bond_names = [bcp[1] for bcp in sorted_bonds[:3]] + + # Add additional bonds that are relatively close to this ring + if len(sorted_bonds) > 3: + for bond_dist, bond_name in sorted_bonds[3:]: + if bond_dist < max_close_dist + distance_margin: + bond_names.append(bond_name) + else: + break + + # Add all unique atoms involved in this ring + atom_inds = set() + for bond_name in bond_names: + for atom_ind in bond_cps[bond_name]["atom_inds"]: + atom_inds.add(atom_ind) + + modified_organized_cps["ring"][cp_name]["bond_names"] = bond_names + modified_organized_cps["ring"][cp_name]["atom_inds"] = list(atom_inds) + + for cp_name, cp_desc in cage_cps.items(): + sorted_rings = sort_cps_by_distance(np.array(cp_desc["pos_ang"]), ring_cps) + max_close_dist = sorted_rings[2][0] + + # Warn if the three closest bonds are further than the max distance + if max_close_dist > dist_threshold_ring_cage: + warnings.warn("Warning: cage CP is far from closest ring CPs.") + + # Assume that the three closest rings are all part of the cage + ring_names = [rcp[1] for rcp in sorted_rings[:3]] + + # Add additional rings that are relatively close to this cage + if len(sorted_rings) > 3: + for ring_dist, ring_name in sorted_rings[3:]: + if ring_dist < max_close_dist + distance_margin: + ring_names.append(ring_name) + else: + break + + # Add all unique bonds and atoms involved in this cage + bond_names_cage = set() + atom_inds = set() + for ring_name in ring_names: + for bond_name in ring_cps[ring_name]["bond_names"]: + bond_names_cage.add(bond_name) # type: ignore[attr-defined] + for atom_ind in ring_cps[ring_name]["atom_inds"]: + atom_inds.add(atom_ind) # type: ignore[attr-defined] + + modified_organized_cps["cage"][cp_name]["ring_names"] = ring_names + modified_organized_cps["cage"][cp_name]["bond_names"] = list(bond_names_cage) + modified_organized_cps["cage"][cp_name]["atom_inds"] = list(atom_inds) + + return modified_organized_cps + + +def process_multiwfn_qtaim( + molecule: Molecule, + file: PathLike, + bond_atom_criterion: Literal["qtaim", "distance"] = "distance", + max_distance_atom: float = 0.5, + dist_threshold_bond: float = 1.0, + dist_threshold_ring_cage: float = 3.0, + distance_margin: float = 0.5, +) -> dict[str, dict[Any, dict[str, Any]]]: + """ + Process quantum theory of atoms in molecules (QTAIM) outputs from Multiwfn. + + Args: + molecule (Molecule): structure corresponding to this Multiwfn calculation + file (PathLike): path to CPprop file containing QTAIM information + bond_atom_criterion (Literal["qtaim", "distance"]): If "qtaim", the inherent bonding definition obtained from + QTAIM/Multiwfn will be used to link bond CPs to atoms involved in those bonds; if "distance", a + distance-based metric will be used instead, where the atoms closest to the bond CP will be assumed to be + bonded. + max_distance (float): Maximum distance (in Angstrom) that an atom critical point can be away from an atom + center and be associated with that atom. Default is 0.5 Angstrom + dist_threshold_bond (float): If the nearest atoms to a bond CP are further from the bond CP than this threshold + (default 1.0 Angstrom), then a warning will be raised. + dist_threshold_ring_cage (float): If the nearest bond CPs to a ring CP or the nearest ring CPs to a cage CP are + further than this threshold (default 3.0 Angstrom), then a warning will be raised. + distance_margin (float): Rings must be made up of at least three bonds, and cages must be made up of at least + three rings. We therefore define rings by the three closest bond CPs and cages by the three closest ring + CPs. We associate additional bond/ring CPs with ring/cage CPs if they are no further than the third-closest + bond/ring CP, plus this margin. Default is 0.5 Angstrom + + Returns: + with_atoms (Dict[str, Dict[str, Dict[str, Any]]]): QTAIM descriptors, organized by type ("atom", "bond", + "ring", "cage"), with additional metadata added to bond, ring, and cage CPs + """ + + # Initial parsing and organizing + descriptors_unorganized = get_qtaim_descs(file) + qtaim_descriptors: dict[str, dict[Any, dict[str, Any]]] = separate_cps_by_type(descriptors_unorganized) + + # Remap atom CPs to atom indices + remapped_atoms, missing_atoms = map_atoms_cps(molecule, qtaim_descriptors["atom"], max_distance=max_distance_atom) + + if len(missing_atoms) > 0: + warnings.warn(f"Some atoms not mapped to atom CPs! Indices: {missing_atoms}") + + qtaim_descriptors["atom"] = remapped_atoms + + return add_atoms( + molecule, + qtaim_descriptors, + bond_atom_criterion=bond_atom_criterion, + dist_threshold_bond=dist_threshold_bond, + dist_threshold_ring_cage=dist_threshold_ring_cage, + distance_margin=distance_margin, + ) diff --git a/src/pymatgen/io/qchem/sets.py b/src/pymatgen/io/qchem/sets.py index 7be1ddbc67a..13e77d3118d 100644 --- a/src/pymatgen/io/qchem/sets.py +++ b/src/pymatgen/io/qchem/sets.py @@ -150,6 +150,7 @@ def __init__( max_scf_cycles: int = 100, geom_opt_max_cycles: int = 200, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, geom_opt: dict | None = None, cdft_constraints: list[list[dict]] | None = None, @@ -229,6 +230,8 @@ def __init__( max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) geom_opt_max_cycles (int): Maximum number of geometry optimization iterations. (Default: 200) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) nbo_params (dict): A dict containing the desired NBO params. Note that a key:value pair of "version":7 will trigger NBO7 analysis. Otherwise, NBO5 analysis will be performed, including if an empty dict is passed. Besides a key of "version", all other key:value @@ -368,6 +371,7 @@ def __init__( self.max_scf_cycles = max_scf_cycles self.geom_opt_max_cycles = geom_opt_max_cycles self.plot_cubes = plot_cubes + self.output_wavefunction = output_wavefunction self.nbo_params = nbo_params self.geom_opt = geom_opt self.cdft_constraints = cdft_constraints @@ -430,6 +434,10 @@ def __init__( if self.job_type.lower() in ["opt", "ts", "pes_scan"]: rem["geom_opt_max_cycles"] = str(self.geom_opt_max_cycles) + # To keep things simpler on the analysis side, don't give user option to change *.wfn file name + if self.output_wavefunction: + rem["write_wfn"] = "wavefunction" + solvent_def = 0 for a in [self.pcm_dielectric, self.isosvp_dielectric, self.smd_solvent, self.cmirs_solvent]: if a is not None: @@ -644,6 +652,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal["atomic", "sequential"] = "atomic", cdft_constraints: list[list[dict]] | None = None, @@ -713,6 +722,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) cdft_constraints (list of lists of dicts): A list of lists of dictionaries, where each dictionary represents a charge constraint in the cdft section of the QChem input file. @@ -842,6 +853,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, vdw_mode=vdw_mode, cdft_constraints=cdft_constraints, @@ -868,6 +880,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, @@ -940,6 +953,8 @@ def __init__( explicitly requested by passing in a dictionary (empty or otherwise) for this input parameter. (Default: False) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) vdw_mode ('atomic' | 'sequential'): Method of specifying custom van der Waals radii. Applies only if you are using overwrite_inputs to add a $van_der_waals section to the input. In 'atomic' mode (default), dict keys represent the atomic number associated with each @@ -1053,6 +1068,7 @@ def __init__( max_scf_cycles=self.max_scf_cycles, geom_opt_max_cycles=self.geom_opt_max_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, geom_opt=geom_opt, cdft_constraints=cdft_constraints, @@ -1077,6 +1093,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, geom_opt_max_cycles: int = 200, @@ -1146,6 +1163,8 @@ def __init__( explicitly requested by passing in a dictionary (empty or otherwise) for this input parameter. (Default: False) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) overwrite_inputs (dict): Dictionary of QChem input sections to add or overwrite variables. The currently available sections (keys) are rem, pcm, solvent, smx, opt, scan, van_der_waals, and plots. The value of each key is a @@ -1187,6 +1206,7 @@ def __init__( max_scf_cycles=self.max_scf_cycles, geom_opt_max_cycles=self.geom_opt_max_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, geom_opt=geom_opt, overwrite_inputs=overwrite_inputs, @@ -1211,6 +1231,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal["atomic", "sequential"] = "atomic", cdft_constraints: list[list[dict]] | None = None, @@ -1271,6 +1292,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) vdw_mode ('atomic' | 'sequential'): Method of specifying custom van der Waals radii. Applies only if you are using overwrite_inputs to add a $van_der_waals section to the input. In 'atomic' mode (default), dict keys represent the atomic number associated with each @@ -1376,6 +1399,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, vdw_mode=vdw_mode, cdft_constraints=cdft_constraints, @@ -1400,6 +1424,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, vdw_mode: Literal["atomic", "sequential"] = "atomic", cdft_constraints: list[list[dict]] | None = None, @@ -1460,6 +1485,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) vdw_mode ('atomic' | 'sequential'): Method of specifying custom van der Waals radii. Applies only if you are using overwrite_inputs to add a $van_der_waals section to the input. In 'atomic' mode (default), dict keys represent the atomic number associated with each @@ -1565,6 +1592,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, vdw_mode=vdw_mode, cdft_constraints=cdft_constraints, @@ -1597,6 +1625,7 @@ def __init__( custom_smd: str | None = None, max_scf_cycles: int = 100, plot_cubes: bool = False, + output_wavefunction: bool = False, nbo_params: dict | None = None, opt_variables: dict[str, list] | None = None, scan_variables: dict[str, list] | None = None, @@ -1670,6 +1699,8 @@ def __init__( Refer to the QChem manual for further details. max_scf_cycles (int): Maximum number of SCF iterations. (Default: 100) plot_cubes (bool): Whether to write CUBE files of the electron density. (Default: False) + output_wavefunction (bool): Whether to write a wavefunction (*.wfn) file of the electron density + (Default: False) overwrite_inputs (dict): Dictionary of QChem input sections to add or overwrite variables. The currently available sections (keys) are rem, pcm, solvent, smx, opt, scan, van_der_waals, and plots. The value of each key is a @@ -1714,6 +1745,7 @@ def __init__( qchem_version=qchem_version, max_scf_cycles=self.max_scf_cycles, plot_cubes=plot_cubes, + output_wavefunction=output_wavefunction, nbo_params=nbo_params, overwrite_inputs=overwrite_inputs, vdw_mode=vdw_mode, diff --git a/src/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py index 655396e8e0c..8f5e601b58c 100644 --- a/src/pymatgen/io/vasp/inputs.py +++ b/src/pymatgen/io/vasp/inputs.py @@ -2867,9 +2867,9 @@ def from_directory( full_zpath = zpath(os.path.join(input_dir, fname)) sub_dct[fname.lower()] = ftype.from_file(full_zpath) # type: ignore[attr-defined] except FileNotFoundError: # handle the case where there is no KPOINTS file - sub_dct[fname.lower()] = None + sub_dct[fname.lower()] = None # type: ignore[assignment] - sub_dct["optional_files"] = { + sub_dct["optional_files"] = { # type: ignore[assignment] fname: ftype.from_file(os.path.join(input_dir, fname)) for fname, ftype in (optional_files or {}).items() } diff --git a/tests/core/test_ion.py b/tests/core/test_ion.py index f501287ed6d..5e5f5482dfb 100644 --- a/tests/core/test_ion.py +++ b/tests/core/test_ion.py @@ -46,6 +46,7 @@ def test_charge_from_formula(self): assert Ion.from_formula("SO42-").charge == -1 assert Ion.from_formula("SO4--").charge == -2 assert Ion.from_formula("SO4[--]").charge == -2 + assert Ion.from_formula("N3-").charge == -1 assert Ion.from_formula("Na[+-+]").charge == 1 @@ -59,19 +60,25 @@ def test_special_formulas(self): ("O3", "O3(aq)"), ("O2", "O2(aq)"), ("N2", "N2(aq)"), + ("NaOH", "NaOH(aq)"), ("H4O4", "H2O2(aq)"), ("OH-", "OH[-1]"), + ("H2PO4-", "H2PO4[-1]"), ("CH3COO-", "CH3COO[-1]"), ("CH3COOH", "CH3COOH(aq)"), ("CH3OH", "CH3OH(aq)"), ("H4CO", "CH3OH(aq)"), + ("CH4", "CH4(aq)"), + ("NH4+", "NH4[+1]"), + ("NH3", "NH3(aq)"), + ("N3-", "N3[-1]"), + ("HCOO-", "HCO2[-1]"), ("C2H6O", "C2H5OH(aq)"), ("C3H8O", "C3H7OH(aq)"), ("C4H10O", "C4H9OH(aq)"), ("Fe(OH)4+", "Fe(OH)4[+1]"), ("Zr(OH)4", "Zr(OH)4(aq)"), ] - for tup in special_formulas: assert Ion.from_formula(tup[0]).reduced_formula == tup[1] diff --git a/tests/files/io/multiwfn/CPprop_all.txt b/tests/files/io/multiwfn/CPprop_all.txt new file mode 100644 index 00000000000..dc4faa647a7 --- /dev/null +++ b/tests/files/io/multiwfn/CPprop_all.txt @@ -0,0 +1,9897 @@ + ---------------- CP 1, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 15(H ) + Position (Bohr): 3.328238185574 -8.824659086690 1.198451115043 + Position (Angstrom): 1.761227800263 -4.669808482665 0.634193018462 + Density of all electrons: 0.2856727326E+00 + Density of Alpha electrons: 0.1428363663E+00 + Density of Beta electrons: 0.1428363663E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3874431741E-01 + G(r) in X,Y,Z: 0.1761861206E-01 0.9368014774E-02 0.1175769058E-01 + Hamiltonian kinetic energy K(r): 0.3128819912E+00 + Potential energy density V(r): -0.3516263086E+00 + Energy density E(r) or H(r): -0.3128819912E+00 + Laplacian of electron density: -0.1096550695E+01 + Electron localization function (ELF): 0.9882739682E+00 + Localized orbital locator (LOL): 0.9017952038E+00 + Local information entropy: 0.7114192190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2856727326E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1838794014E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2097327938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9178322468E-02 + Wavefunction value for orbital 1 : -0.5419773609E-05 + Average local ionization energy (ALIE): 0.4777745774E+00 + Delta-g (under promolecular approximation): 0.2958201645E+00 + Delta-g (under Hirshfeld partition): 0.5207619059E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3674556466E+02 + ESP from electrons: -0.3297844873E+02 + Total ESP: 0.3767115928E+01 a.u. ( 0.1025084E+03 eV, 0.2363903E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9367506770E-16 -0.1084202172E-15 -0.4224051664E-15 + Norm of gradient is: 0.4460449377E-15 + + Components of Laplacian in x/y/z are: + -0.6769205638E+00 -0.1328926626E+00 -0.2867374688E+00 + Total: -0.1096550695E+01 + + Hessian matrix: + -0.6769205638E+00 0.1660558986E+00 -0.1387591286E+00 + 0.1660558986E+00 -0.1328926626E+00 -0.5095870019E+00 + -0.1387591286E+00 -0.5095870019E+00 -0.2867374688E+00 + Eigenvalues of Hessian: -0.7271575214E+00 -0.7204818544E+00 0.3510886805E+00 + Eigenvectors(columns) of Hessian: + 0.5333089970E+00 -0.8204619590E+00 -0.2059701135E+00 + -0.6315831616E+00 -0.2242180567E+00 -0.7421785318E+00 + -0.5627470335E+00 -0.5258977438E+00 0.6377674649E+00 + Determinant of Hessian: 0.1839366937E+00 + Ellipticity of electron density: 0.009266 + eta index: 2.071151 + + ---------------- CP 2, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 42(H ) + Position (Bohr): -5.133590271087 -7.675891380021 1.301510937359 + Position (Angstrom): -2.716578981573 -4.061906791674 0.688729927791 + Density of all electrons: 0.2747460169E+00 + Density of Alpha electrons: 0.1373730084E+00 + Density of Beta electrons: 0.1373730084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4785295584E-01 + G(r) in X,Y,Z: 0.1176714276E-01 0.1461981337E-01 0.2146599972E-01 + Hamiltonian kinetic energy K(r): 0.2932233236E+00 + Potential energy density V(r): -0.3410762794E+00 + Energy density E(r) or H(r): -0.2932233236E+00 + Laplacian of electron density: -0.9814814710E+00 + Electron localization function (ELF): 0.9798056242E+00 + Localized orbital locator (LOL): 0.8744821592E+00 + Local information entropy: 0.6880903546E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2747460169E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1842984939E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8573500542E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8375196898E-02 + Wavefunction value for orbital 1 : 0.3141401178E-05 + Average local ionization energy (ALIE): 0.4131608377E+00 + Delta-g (under promolecular approximation): 0.2749058296E+00 + Delta-g (under Hirshfeld partition): 0.4836348583E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3551694678E+02 + ESP from electrons: -0.3186441226E+02 + Total ESP: 0.3652534524E+01 a.u. ( 0.9939052E+02 eV, 0.2292002E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1032160468E-15 0.5898059818E-16 -0.4857225733E-16 + Norm of gradient is: 0.1284193423E-15 + + Components of Laplacian in x/y/z are: + -0.1531452517E+00 -0.2452667235E+00 -0.5830694958E+00 + Total: -0.9814814710E+00 + + Hessian matrix: + -0.1531452517E+00 0.4640493309E+00 0.2005985304E+00 + 0.4640493309E+00 -0.2452667235E+00 0.1810784528E+00 + 0.2005985304E+00 0.1810784528E+00 -0.5830694958E+00 + Eigenvalues of Hessian: -0.6655817849E+00 -0.6616490432E+00 0.3457493571E+00 + Eigenvectors(columns) of Hessian: + 0.6896641888E+00 -0.1331810111E+00 -0.7117767381E+00 + -0.7166234036E+00 -0.2666865079E+00 -0.6444603975E+00 + -0.1039913653E+00 0.9545371259E+00 -0.2793647637E+00 + Determinant of Hessian: 0.1522616382E+00 + Ellipticity of electron density: 0.005944 + eta index: 1.925041 + + ---------------- CP 3, Type (3,-1) ---------------- + Connected atoms: 38(N ) -- 43(H ) + Position (Bohr): -4.004109097907 -6.372830301301 5.557495690436 + Position (Angstrom): -2.118883284582 -3.372356564400 2.940900069070 + Density of all electrons: 0.1033480214E-01 + Density of Alpha electrons: 0.5167401070E-02 + Density of Beta electrons: 0.5167401070E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6446373131E-02 + G(r) in X,Y,Z: 0.2888321020E-03 0.6494549893E-03 0.5508086040E-02 + Hamiltonian kinetic energy K(r): -0.5408670136E-03 + Potential energy density V(r): -0.5905506118E-02 + Energy density E(r) or H(r): 0.5408670136E-03 + Laplacian of electron density: 0.2794896058E-01 + Electron localization function (ELF): 0.4539328770E-01 + Localized orbital locator (LOL): 0.1792528747E+00 + Local information entropy: 0.3816627114E-03 + Reduced density gradient (RDG): 0.5330204094E-15 + Reduced density gradient with promolecular approximation: 0.1555286893E+00 + Sign(lambda2)*rho: -0.1033480214E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1518600925E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5524034934E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2377241639E-03 + Wavefunction value for orbital 1 : 0.5483321629E-05 + Average local ionization energy (ALIE): 0.3250503679E+00 + Delta-g (under promolecular approximation): 0.2279173631E-01 + Delta-g (under Hirshfeld partition): 0.2090236623E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3339826278E+02 + ESP from electrons: -0.3065966155E+02 + Total ESP: 0.2738601225E+01 a.u. ( 0.7452113E+02 eV, 0.1718500E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1138412281E-17 -0.7264154556E-17 0.2168404345E-17 + Norm of gradient is: 0.7665892077E-17 + + Components of Laplacian in x/y/z are: + -0.9186751224E-02 -0.4979927554E-02 0.4211563936E-01 + Total: 0.2794896058E-01 + + Hessian matrix: + -0.9186751224E-02 0.8064533909E-03 0.2886359508E-02 + 0.8064533909E-03 -0.4979927554E-02 0.1131038464E-01 + 0.2886359508E-02 0.1131038464E-01 0.4211563936E-01 + Eigenvalues of Hessian: -0.9364214254E-02 -0.7543704724E-02 0.4485687956E-01 + Eigenvectors(columns) of Hessian: + 0.9952659642E+00 0.7991972099E-01 0.5530369449E-01 + -0.9028929713E-01 0.9708955246E+00 0.2218326469E+00 + -0.3596530622E-01 -0.2257758149E+00 0.9735151659E+00 + Determinant of Hessian: 0.3168728876E-05 + Ellipticity of electron density: 0.241328 + eta index: 0.208758 + + ---------------- CP 4, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 16(H ) + Position (Bohr): 5.596657450891 -9.444661194561 -2.020732567974 + Position (Angstrom): 2.961623580242 -4.997899468861 -1.069325624301 + Density of all electrons: 0.2843463277E+00 + Density of Alpha electrons: 0.1421731638E+00 + Density of Beta electrons: 0.1421731638E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3865975623E-01 + G(r) in X,Y,Z: 0.1574811438E-01 0.5084065755E-02 0.1782757610E-01 + Hamiltonian kinetic energy K(r): 0.3092372277E+00 + Potential energy density V(r): -0.3478969839E+00 + Energy density E(r) or H(r): -0.3092372277E+00 + Laplacian of electron density: -0.1082309886E+01 + Electron localization function (ELF): 0.9881441171E+00 + Localized orbital locator (LOL): 0.9013006755E+00 + Local information entropy: 0.7085954978E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843463277E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833394949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7233597466E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7715597534E-02 + Wavefunction value for orbital 1 : -0.1816217042E-05 + Average local ionization energy (ALIE): 0.4827899356E+00 + Delta-g (under promolecular approximation): 0.2912531567E+00 + Delta-g (under Hirshfeld partition): 0.5159919737E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3436292615E+02 + ESP from electrons: -0.3094810562E+02 + Total ESP: 0.3414820523E+01 a.u. ( 0.9292199E+02 eV, 0.2142834E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2558717127E-15 -0.5225854471E-16 -0.2602085214E-16 + Norm of gradient is: 0.2624468967E-15 + + Components of Laplacian in x/y/z are: + -0.5730281042E+00 0.1716102372E+00 -0.6808920188E+00 + Total: -0.1082309886E+01 + + Hessian matrix: + -0.5730281042E+00 -0.3604666487E+00 -0.7458787382E-01 + -0.3604666487E+00 0.1716102372E+00 0.1861749501E+00 + -0.7458787382E-01 0.1861749501E+00 -0.6808920188E+00 + Eigenvalues of Hessian: -0.7200966222E+00 -0.7185115950E+00 0.3562983315E+00 + Eigenvectors(columns) of Hessian: + -0.4178614949E+00 -0.8305280626E+00 -0.3682592949E+00 + -0.3444402953E+00 -0.2302589542E+00 0.9101327908E+00 + 0.8406858236E+00 -0.5071527888E+00 0.1898509803E+00 + Determinant of Hessian: 0.1843479631E+00 + Ellipticity of electron density: 0.002206 + eta index: 2.021050 + + ---------------- CP 5, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 43(H ) + Position (Bohr): -4.154466897405 -6.859802310655 2.972489809519 + Position (Angstrom): -2.198449205558 -3.630051054099 1.572973866839 + Density of all electrons: 0.2786882076E+00 + Density of Alpha electrons: 0.1393441038E+00 + Density of Beta electrons: 0.1393441038E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4248126587E-01 + G(r) in X,Y,Z: 0.1993891841E-01 0.1962342041E-01 0.2918927049E-02 + Hamiltonian kinetic energy K(r): 0.3012339707E+00 + Potential energy density V(r): -0.3437152366E+00 + Energy density E(r) or H(r): -0.3012339707E+00 + Laplacian of electron density: -0.1035010819E+01 + Electron localization function (ELF): 0.9847457462E+00 + Localized orbital locator (LOL): 0.8893381038E+00 + Local information entropy: 0.6965248843E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2786882076E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1810536369E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2188576961E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9629891484E-02 + Wavefunction value for orbital 1 : 0.3789989636E-05 + Average local ionization energy (ALIE): 0.3970339861E+00 + Delta-g (under promolecular approximation): 0.2921669923E+00 + Delta-g (under Hirshfeld partition): 0.5096681957E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781201553E+02 + ESP from electrons: -0.3397879428E+02 + Total ESP: 0.3833221253E+01 a.u. ( 0.1043073E+03 eV, 0.2405385E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.1561251128E-15 0.2255140519E-16 + Norm of gradient is: 0.1615157050E-15 + + Components of Laplacian in x/y/z are: + -0.6842658758E+00 -0.6857154246E+00 0.3349704811E+00 + Total: -0.1035010819E+01 + + Hessian matrix: + -0.6842658758E+00 0.6402734790E-03 0.5457934091E-01 + 0.6402734790E-03 -0.6857154246E+00 -0.6451668362E-02 + 0.5457934091E-01 -0.6451668362E-02 0.3349704811E+00 + Eigenvalues of Hessian: -0.6876821362E+00 -0.6852536324E+00 0.3379249493E+00 + Eigenvectors(columns) of Hessian: + 0.8892694766E+00 -0.4542658488E+00 0.5331356793E-01 + -0.4546062323E+00 -0.8906705244E+00 -0.6260236727E-02 + -0.5032863526E-01 0.1866964281E-01 0.9985581971E+00 + Determinant of Hessian: 0.1592426318E+00 + Ellipticity of electron density: 0.003544 + eta index: 2.035014 + + ---------------- CP 6, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 44(H ) + Position (Bohr): -3.108630797896 -7.257157771279 1.196138214850 + Position (Angstrom): -1.645016575358 -3.840322508489 0.632969084389 + Density of all electrons: 0.2751834997E+00 + Density of Alpha electrons: 0.1375917498E+00 + Density of Beta electrons: 0.1375917498E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4906718817E-01 + G(r) in X,Y,Z: 0.7473835394E-02 0.2095785791E-01 0.2063549487E-01 + Hamiltonian kinetic energy K(r): 0.2930226783E+00 + Potential energy density V(r): -0.3420898665E+00 + Energy density E(r) or H(r): -0.2930226783E+00 + Laplacian of electron density: -0.9758219606E+00 + Electron localization function (ELF): 0.9788998378E+00 + Localized orbital locator (LOL): 0.8720021119E+00 + Local information entropy: 0.6890273782E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2751834997E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1847151657E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2462258604E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9724880742E-02 + Wavefunction value for orbital 1 : -0.7234678055E-05 + Average local ionization energy (ALIE): 0.4113467804E+00 + Delta-g (under promolecular approximation): 0.2720142412E+00 + Delta-g (under Hirshfeld partition): 0.4811617082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3909728878E+02 + ESP from electrons: -0.3499356871E+02 + Total ESP: 0.4103720066E+01 a.u. ( 0.1116679E+03 eV, 0.2575125E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1257674520E-15 0.2185751580E-15 -0.2255140519E-16 + Norm of gradient is: 0.2531819850E-15 + + Components of Laplacian in x/y/z are: + 0.1141523393E+00 -0.5606734805E+00 -0.5293008193E+00 + Total: -0.9758219606E+00 + + Hessian matrix: + 0.1141523393E+00 -0.2825601813E+00 -0.3202887443E+00 + -0.2825601813E+00 -0.5606734805E+00 0.1166893377E+00 + -0.3202887443E+00 0.1166893377E+00 -0.5293008193E+00 + Eigenvalues of Hessian: -0.6633962489E+00 -0.6615486079E+00 0.3491228962E+00 + Eigenvectors(columns) of Hessian: + 0.2908469209E+00 0.3843734736E+00 0.8761649967E+00 + 0.9478765140E+00 0.8808412235E-02 -0.3185161317E+00 + -0.1301467744E+00 0.9231356589E+00 -0.3617766886E+00 + Determinant of Hessian: 0.1532191692E+00 + Ellipticity of electron density: 0.002793 + eta index: 1.900180 + + ---------------- CP 7, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 5(C ) + Position (Bohr): 4.352958892082 -8.072837928737 -0.692906387601 + Position (Angstrom): 2.303486645687 -4.271961859201 -0.366670269608 + Density of all electrons: 0.2983308943E+00 + Density of Alpha electrons: 0.1491654471E+00 + Density of Beta electrons: 0.1491654471E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9373770798E-01 + G(r) in X,Y,Z: 0.3730162332E-01 0.3660113126E-01 0.1983495340E-01 + Hamiltonian kinetic energy K(r): 0.2752462400E+00 + Potential energy density V(r): -0.3689839480E+00 + Energy density E(r) or H(r): -0.2752462400E+00 + Laplacian of electron density: -0.7260341281E+00 + Electron localization function (ELF): 0.9433176310E+00 + Localized orbital locator (LOL): 0.8031463826E+00 + Local information entropy: 0.7382557803E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2983308943E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2134780083E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2136190663E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6281514186E-02 + Wavefunction value for orbital 1 : 0.1533466116E-05 + Average local ionization energy (ALIE): 0.5419385980E+00 + Delta-g (under promolecular approximation): 0.3825454602E+00 + Delta-g (under Hirshfeld partition): 0.5414985050E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061079464E+02 + ESP from electrons: -0.3669990752E+02 + Total ESP: 0.3910887121E+01 a.u. ( 0.1064207E+03 eV, 0.2454121E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.6938893904E-17 0.2541369892E-15 + Norm of gradient is: 0.2542317005E-15 + + Components of Laplacian in x/y/z are: + -0.2193313769E+00 -0.5606305249E+00 0.5392777369E-01 + Total: -0.7260341281E+00 + + Hessian matrix: + -0.2193313769E+00 -0.6577344523E-01 -0.3987251049E+00 + -0.6577344523E-01 -0.5606305249E+00 0.1258253460E+00 + -0.3987251049E+00 0.1258253460E+00 0.5392777369E-01 + Eigenvalues of Hessian: -0.5866657186E+00 -0.4996332408E+00 0.3602648313E+00 + Eigenvectors(columns) of Hessian: + 0.1013152100E+00 -0.8140794004E+00 -0.5718478451E+00 + -0.9623846519E+00 -0.2258534832E+00 0.1510165087E+00 + 0.2520932565E+00 -0.5350373201E+00 0.8063399135E+00 + Determinant of Hessian: 0.1055999967E+00 + Ellipticity of electron density: 0.174193 + eta index: 1.628429 + + ---------------- CP 8, Type (3,-1) ---------------- + Connected atoms: 37(C ) -- 38(N ) + Position (Bohr): -3.749444125887 -4.494626063602 8.038039154076 + Position (Angstrom): -1.984120384973 -2.378453684389 4.253547140683 + Density of all electrons: 0.4634953507E+00 + Density of Alpha electrons: 0.2317476754E+00 + Density of Beta electrons: 0.2317476754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9182356024E+00 + G(r) in X,Y,Z: 0.2263289937E+00 0.4533642282E+00 0.2385423806E+00 + Hamiltonian kinetic energy K(r): 0.8623755705E+00 + Potential energy density V(r): -0.1780611173E+01 + Energy density E(r) or H(r): -0.8623755705E+00 + Laplacian of electron density: 0.2234401278E+00 + Electron localization function (ELF): 0.4296861306E+00 + Localized orbital locator (LOL): 0.4646702167E+00 + Local information entropy: 0.1072984984E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.4634953507E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4172421438E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2776408300E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1788211528E-02 + Wavefunction value for orbital 1 : 0.2093866034E-03 + Average local ionization energy (ALIE): 0.1192485092E+01 + Delta-g (under promolecular approximation): 0.4947196530E+00 + Delta-g (under Hirshfeld partition): 0.7351368548E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4078026939E+02 + ESP from electrons: -0.3580836900E+02 + Total ESP: 0.4971900390E+01 a.u. ( 0.1352923E+03 eV, 0.3119917E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.7771561172E-15 -0.2983724379E-15 + Norm of gradient is: 0.8343136282E-15 + + Components of Laplacian in x/y/z are: + -0.9384778646E+00 0.1982050878E+01 -0.8201328859E+00 + Total: 0.2234401278E+00 + + Hessian matrix: + -0.9384778646E+00 0.2195325954E+00 -0.4047600916E-01 + 0.2195325954E+00 0.1982050878E+01 -0.5882354085E+00 + -0.4047600916E-01 -0.5882354085E+00 -0.8201328859E+00 + Eigenvalues of Hessian: -0.9555714521E+00 -0.9378188173E+00 0.2116830397E+01 + Eigenvectors(columns) of Hessian: + -0.9749652544E+00 0.2100813490E+00 -0.7285999954E-01 + 0.1113954229E+00 0.1778811160E+00 -0.9777266327E+00 + 0.1924417119E+00 0.9613657657E+00 0.1968300082E+00 + Determinant of Hessian: 0.1897003676E+01 + Ellipticity of electron density: 0.018930 + eta index: 0.451416 + + ---------------- CP 9, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 44(H ) + Position (Bohr): -0.343963519486 -6.502020584386 1.108261991557 + Position (Angstrom): -0.182017655894 -3.440721118079 0.586466989642 + Density of all electrons: 0.4870920175E-02 + Density of Alpha electrons: 0.2435460087E-02 + Density of Beta electrons: 0.2435460087E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3541067351E-02 + G(r) in X,Y,Z: 0.2681226956E-02 0.6200809137E-03 0.2397594812E-03 + Hamiltonian kinetic energy K(r): -0.1362935330E-02 + Potential energy density V(r): -0.2178132021E-02 + Energy density E(r) or H(r): 0.1362935330E-02 + Laplacian of electron density: 0.1961601073E-01 + Electron localization function (ELF): 0.1264530362E-01 + Localized orbital locator (LOL): 0.1019217630E+00 + Local information entropy: 0.1931579857E-03 + Reduced density gradient (RDG): 0.1458027792E-14 + Reduced density gradient with promolecular approximation: 0.1344202296E+00 + Sign(lambda2)*rho: -0.4870920175E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1084276487E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2354395476E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2363436410E-03 + Wavefunction value for orbital 1 : -0.6795098499E-05 + Average local ionization energy (ALIE): 0.3943938110E+00 + Delta-g (under promolecular approximation): 0.1526062390E-01 + Delta-g (under Hirshfeld partition): 0.9378151869E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3987198026E+02 + ESP from electrons: -0.3588656125E+02 + Total ESP: 0.3985419013E+01 a.u. ( 0.1084488E+03 eV, 0.2500890E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-17 -0.1734723476E-17 -0.2236166981E-17 + Norm of gradient is: 0.7094188110E-17 + + Components of Laplacian in x/y/z are: + 0.2070642940E-01 0.1315228328E-02 -0.2405647004E-02 + Total: 0.1961601073E-01 + + Hessian matrix: + 0.2070642940E-01 0.1038995827E-01 0.1535351456E-02 + 0.1038995827E-01 0.1315228328E-02 0.1848560165E-02 + 0.1535351456E-02 0.1848560165E-02 -0.2405647004E-02 + Eigenvalues of Hessian: -0.4010939613E-02 -0.1760775767E-02 0.2538772611E-01 + Eigenvectors(columns) of Hessian: + -0.2785542673E+00 -0.2973370935E+00 -0.9132350042E+00 + 0.7511168996E+00 0.5251281252E+00 -0.4000798112E+00 + -0.5985239539E+00 0.7973901837E+00 -0.7705823565E-01 + Determinant of Hessian: 0.1792973952E-06 + Ellipticity of electron density: 1.277939 + eta index: 0.157987 + + ---------------- CP 10, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 4(C ) + Position (Bohr): 3.128603204990 -6.672778436249 0.549971913671 + Position (Angstrom): 1.655585518039 -3.531082281868 0.291032603351 + Density of all electrons: 0.3176730632E+00 + Density of Alpha electrons: 0.1588365316E+00 + Density of Beta electrons: 0.1588365316E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1048007409E+00 + G(r) in X,Y,Z: 0.4929222604E-01 0.1043262244E-01 0.4507589237E-01 + Hamiltonian kinetic energy K(r): 0.3106112960E+00 + Potential energy density V(r): -0.4154120369E+00 + Energy density E(r) or H(r): -0.3106112960E+00 + Laplacian of electron density: -0.8232422207E+00 + Electron localization function (ELF): 0.9425806478E+00 + Localized orbital locator (LOL): 0.8020593644E+00 + Local information entropy: 0.7788898531E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3176730632E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2238403376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3537897269E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8864524493E-02 + Wavefunction value for orbital 1 : -0.1204506887E-05 + Average local ionization energy (ALIE): 0.5529073719E+00 + Delta-g (under promolecular approximation): 0.3968931279E+00 + Delta-g (under Hirshfeld partition): 0.5686920424E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4463628252E+02 + ESP from electrons: -0.3999634204E+02 + Total ESP: 0.4639940479E+01 a.u. ( 0.1262592E+03 eV, 0.2911609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1222980051E-15 0.4510281038E-16 0.8153200337E-16 + Norm of gradient is: 0.1537482784E-15 + + Components of Laplacian in x/y/z are: + -0.4433529591E+00 0.2177610731E+00 -0.5976503347E+00 + Total: -0.8232422207E+00 + + Hessian matrix: + -0.4433529591E+00 -0.3141589190E+00 -0.1440570134E-02 + -0.3141589190E+00 0.2177610731E+00 0.1388143474E+00 + -0.1440570134E-02 0.1388143474E+00 -0.5976503347E+00 + Eigenvalues of Hessian: -0.6468205546E+00 -0.5371892129E+00 0.3607675468E+00 + Eigenvectors(columns) of Hessian: + 0.4587015044E+00 0.8120373333E+00 0.3608161570E+00 + 0.3009156496E+00 0.2401086293E+00 -0.9229288261E+00 + -0.8360877357E+00 0.5319240692E+00 -0.1342165522E+00 + Determinant of Hessian: 0.1253541046E+00 + Ellipticity of electron density: 0.204083 + eta index: 1.792901 + + ---------------- CP 11, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 40(C ) + Position (Bohr): -4.501417858848 -5.565536059643 1.185475056723 + Position (Angstrom): -2.382047747654 -2.945154849222 0.627326384112 + Density of all electrons: 0.2468172199E+00 + Density of Alpha electrons: 0.1234086100E+00 + Density of Beta electrons: 0.1234086100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5652148464E-01 + G(r) in X,Y,Z: 0.2370928515E-01 0.8483702401E-02 0.2432849709E-01 + Hamiltonian kinetic energy K(r): 0.1972497731E+00 + Potential energy density V(r): -0.2537712577E+00 + Energy density E(r) or H(r): -0.1972497731E+00 + Laplacian of electron density: -0.5629131538E+00 + Electron localization function (ELF): 0.9605210460E+00 + Localized orbital locator (LOL): 0.8314629308E+00 + Local information entropy: 0.6277302428E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2468172199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1756122741E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2208675984E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6173905214E-02 + Wavefunction value for orbital 1 : -0.1667266286E-05 + Average local ionization energy (ALIE): 0.4324294965E+00 + Delta-g (under promolecular approximation): 0.3210307929E+00 + Delta-g (under Hirshfeld partition): 0.4669215636E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4190147563E+02 + ESP from electrons: -0.3772089345E+02 + Total ESP: 0.4180582186E+01 a.u. ( 0.1137594E+03 eV, 0.2623357E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2255140519E-16 0.6245004514E-16 -0.8326672685E-16 + Norm of gradient is: 0.1064984592E-15 + + Components of Laplacian in x/y/z are: + -0.4221913733E+00 0.2106078640E+00 -0.3513296444E+00 + Total: -0.5629131538E+00 + + Hessian matrix: + -0.4221913733E+00 -0.1458019011E+00 0.4596629872E-01 + -0.1458019011E+00 0.2106078640E+00 -0.2409938512E+00 + 0.4596629872E-01 -0.2409938512E+00 -0.3513296444E+00 + Eigenvalues of Hessian: -0.4565315753E+00 -0.4371519920E+00 0.3307704135E+00 + Eigenvectors(columns) of Hessian: + -0.8907651098E+00 -0.4086948203E+00 -0.1987613216E+00 + -0.3135214492E+00 0.2360108804E+00 0.9197843036E+00 + -0.3290012462E+00 0.8816277039E+00 -0.3383648502E+00 + Determinant of Hessian: 0.6601307115E-01 + Ellipticity of electron density: 0.044331 + eta index: 1.380207 + + ---------------- CP 12, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 6(C ) + Position (Bohr): 5.367569600470 -7.280437796148 -2.556426882277 + Position (Angstrom): 2.840395510504 -3.852641767118 -1.352802847441 + Density of all electrons: 0.3238239820E+00 + Density of Alpha electrons: 0.1619119910E+00 + Density of Beta electrons: 0.1619119910E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1111174314E+00 + G(r) in X,Y,Z: 0.5642404831E-01 0.2002554000E-01 0.3466784312E-01 + Hamiltonian kinetic energy K(r): 0.3238704911E+00 + Potential energy density V(r): -0.4349879225E+00 + Energy density E(r) or H(r): -0.3238704911E+00 + Laplacian of electron density: -0.8510122385E+00 + Electron localization function (ELF): 0.9396372646E+00 + Localized orbital locator (LOL): 0.7978081202E+00 + Local information entropy: 0.7917210129E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3238239820E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299937746E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1551795222E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7204775650E-02 + Wavefunction value for orbital 1 : -0.2573934074E-06 + Average local ionization energy (ALIE): 0.5632936193E+00 + Delta-g (under promolecular approximation): 0.4075001561E+00 + Delta-g (under Hirshfeld partition): 0.5755957690E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4120453761E+02 + ESP from electrons: -0.3719396528E+02 + Total ESP: 0.4010572324E+01 a.u. ( 0.1091332E+03 eV, 0.2516674E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3191891196E-15 0.1387778781E-16 -0.1075528555E-15 + Norm of gradient is: 0.3371081485E-15 + + Components of Laplacian in x/y/z are: + -0.5448509910E+00 -0.5306858660E-01 -0.2530926609E+00 + Total: -0.8510122385E+00 + + Hessian matrix: + -0.5448509910E+00 0.1707568677E+00 -0.7085094373E-01 + 0.1707568677E+00 -0.5306858660E-01 -0.4589723658E+00 + -0.7085094373E-01 -0.4589723658E+00 -0.2530926609E+00 + Eigenvalues of Hessian: -0.6567428091E+00 -0.5461448164E+00 0.3518753869E+00 + Eigenvectors(columns) of Hessian: + 0.5440457784E+00 -0.8161620812E+00 -0.1946629094E+00 + -0.5999019763E+00 -0.2161598215E+00 -0.7703197715E+00 + -0.5866274881E+00 -0.5358678837E+00 0.6072180838E+00 + Determinant of Hessian: 0.1262094959E+00 + Ellipticity of electron density: 0.202507 + eta index: 1.866407 + + ---------------- CP 13, Type (3,+1) ---------------- + Position (Bohr): -3.734895901188 -4.289536527751 4.409206191975 + Position (Angstrom): -1.976421796003 -2.269924975822 2.333251434966 + Density of all electrons: 0.3329167115E-02 + Density of Alpha electrons: 0.1664583558E-02 + Density of Beta electrons: 0.1664583558E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2798525142E-02 + G(r) in X,Y,Z: 0.1675893139E-03 0.1363471653E-02 0.1267464175E-02 + Hamiltonian kinetic energy K(r): -0.1004657723E-02 + Potential energy density V(r): -0.1793867419E-02 + Energy density E(r) or H(r): 0.1004657723E-02 + Laplacian of electron density: 0.1521273146E-01 + Electron localization function (ELF): 0.5725396187E-02 + Localized orbital locator (LOL): 0.7076587067E-01 + Local information entropy: 0.1366096464E-03 + Reduced density gradient (RDG): 0.1338138747E-14 + Reduced density gradient with promolecular approximation: 0.2218923028E+00 + Sign(lambda2)*rho: 0.3329167115E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8783827490E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4991118326E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1682176530E-03 + Wavefunction value for orbital 1 : -0.5618400530E-04 + Average local ionization energy (ALIE): 0.3945833512E+00 + Delta-g (under promolecular approximation): 0.1154712964E-01 + Delta-g (under Hirshfeld partition): 0.6392398679E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3879345934E+02 + ESP from electrons: -0.3528388601E+02 + Total ESP: 0.3509573323E+01 a.u. ( 0.9550035E+02 eV, 0.2202292E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4065758147E-19 0.3252606517E-18 0.4065758147E-17 + Norm of gradient is: 0.4078950458E-17 + + Components of Laplacian in x/y/z are: + -0.1758923984E-02 0.9004212842E-02 0.7967442605E-02 + Total: 0.1521273146E-01 + + Hessian matrix: + -0.1758923984E-02 0.2061270380E-02 -0.1705210555E-03 + 0.2061270380E-02 0.9004212842E-02 0.7366869878E-03 + -0.1705210555E-03 0.7366869878E-03 0.7967442605E-02 + Eigenvalues of Hessian: -0.2149209592E-02 0.7692677771E-02 0.9669263283E-02 + Eigenvectors(columns) of Hessian: + 0.9825522821E+00 0.9681635818E-01 0.1588005219E+00 + -0.1835628227E+00 0.3674126464E+00 0.9117634767E+00 + 0.2992829933E-01 -0.9250051568E+00 0.3787740182E+00 + Determinant of Hessian: -0.1598636399E-06 + Ellipticity of electron density: -1.279384 + eta index: 0.222272 + + ---------------- CP 14, Type (3,+1) ---------------- + Position (Bohr): -0.939057019953 -5.293477202864 1.495099049371 + Position (Angstrom): -0.496927574697 -2.801187502190 0.791172344970 + Density of all electrons: 0.3489729167E-02 + Density of Alpha electrons: 0.1744864584E-02 + Density of Beta electrons: 0.1744864584E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2827136039E-02 + G(r) in X,Y,Z: 0.1601074149E-02 0.1057385874E-02 0.1686760168E-03 + Hamiltonian kinetic energy K(r): -0.1170817927E-02 + Potential energy density V(r): -0.1656318112E-02 + Energy density E(r) or H(r): 0.1170817927E-02 + Laplacian of electron density: 0.1599181586E-01 + Electron localization function (ELF): 0.6558805682E-02 + Localized orbital locator (LOL): 0.7539314536E-01 + Local information entropy: 0.1426026239E-03 + Reduced density gradient (RDG): 0.9343261434E-15 + Reduced density gradient with promolecular approximation: 0.1743632989E+00 + Sign(lambda2)*rho: 0.3489729167E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8583736849E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1505355412E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2280563712E-03 + Wavefunction value for orbital 1 : 0.1120588394E-04 + Average local ionization energy (ALIE): 0.3971643980E+00 + Delta-g (under promolecular approximation): 0.1196817600E-01 + Delta-g (under Hirshfeld partition): 0.6652763064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4282170102E+02 + ESP from electrons: -0.3826247505E+02 + Total ESP: 0.4559225965E+01 a.u. ( 0.1240628E+03 eV, 0.2860960E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9215718466E-18 0.2913793339E-17 -0.5421010862E-19 + Norm of gradient is: 0.3056538078E-17 + + Components of Laplacian in x/y/z are: + 0.1153153850E-01 0.6122100066E-02 -0.1661822701E-02 + Total: 0.1599181586E-01 + + Hessian matrix: + 0.1153153850E-01 0.8320066445E-03 0.2027906240E-02 + 0.8320066445E-03 0.6122100066E-02 0.9450246680E-03 + 0.2027906240E-02 0.9450246680E-03 -0.1661822701E-02 + Eigenvalues of Hessian: -0.2047645598E-02 0.6044026826E-02 0.1199543464E-01 + Eigenvectors(columns) of Hessian: + -0.1409964243E+00 -0.1761760590E+00 -0.9742083989E+00 + -0.9957829509E-01 0.9815721634E+00 -0.1630958345E+00 + 0.9849894271E+00 0.7401408194E-01 -0.1559414768E+00 + Determinant of Hessian: -0.1484557980E-06 + Ellipticity of electron density: -1.338788 + eta index: 0.170702 + + ---------------- CP 15, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 14(H ) + Position (Bohr): 1.883996603312 -5.218800822774 1.813565850319 + Position (Angstrom): 0.996968067891 -2.761670463654 0.959697718461 + Density of all electrons: 0.2885011587E+00 + Density of Alpha electrons: 0.1442505794E+00 + Density of Beta electrons: 0.1442505794E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3225761504E-01 + G(r) in X,Y,Z: 0.1127768553E-01 0.1387757274E-01 0.7102356774E-02 + Hamiltonian kinetic energy K(r): 0.3187402223E+00 + Potential energy density V(r): -0.3509978374E+00 + Energy density E(r) or H(r): -0.3187402223E+00 + Laplacian of electron density: -0.1145930429E+01 + Electron localization function (ELF): 0.9921030124E+00 + Localized orbital locator (LOL): 0.9181131893E+00 + Local information entropy: 0.7174330832E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2885011587E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1793932479E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2569016842E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1562192762E-01 + Wavefunction value for orbital 1 : 0.1435408857E-04 + Average local ionization energy (ALIE): 0.4586991815E+00 + Delta-g (under promolecular approximation): 0.3111673862E+00 + Delta-g (under Hirshfeld partition): 0.5430826329E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4573447399E+02 + ESP from electrons: -0.4037248823E+02 + Total ESP: 0.5361985760E+01 a.u. ( 0.1459071E+03 eV, 0.3364700E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5052382124E-16 0.1908195824E-15 -0.1066854938E-15 + Norm of gradient is: 0.2243804004E-15 + + Components of Laplacian in x/y/z are: + -0.3915712435E+00 -0.7200524525E+00 -0.3430673311E-01 + Total: -0.1145930429E+01 + + Hessian matrix: + -0.3915712435E+00 -0.1132120573E+00 -0.5002367750E+00 + -0.1132120573E+00 -0.7200524525E+00 0.1667023763E+00 + -0.5002367750E+00 0.1667023763E+00 -0.3430673311E-01 + Eigenvalues of Hessian: -0.7585926145E+00 -0.7433003500E+00 0.3559625353E+00 + Eigenvectors(columns) of Hessian: + 0.8543702186E-01 -0.8201407344E+00 -0.5657470204E+00 + -0.9564410052E+00 -0.2265968556E+00 0.1840501793E+00 + 0.2791435451E+00 -0.5253789497E+00 0.8037759890E+00 + Determinant of Hessian: 0.2007138026E+00 + Ellipticity of electron density: 0.020573 + eta index: 2.131102 + + ---------------- CP 16, Type (3,+1) ---------------- + Position (Bohr): 4.121202840862 -5.872480766535 -1.285634343594 + Position (Angstrom): 2.180846624893 -3.107582993117 -0.680328396184 + Density of all electrons: 0.2248463590E-01 + Density of Alpha electrons: 0.1124231795E-01 + Density of Beta electrons: 0.1124231795E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3571761072E-01 + G(r) in X,Y,Z: 0.7827645445E-02 0.1448802995E-01 0.1340193532E-01 + Hamiltonian kinetic energy K(r): -0.9905848418E-02 + Potential energy density V(r): -0.2581176230E-01 + Energy density E(r) or H(r): 0.9905848418E-02 + Laplacian of electron density: 0.1824938365E+00 + Electron localization function (ELF): 0.2030057227E-01 + Localized orbital locator (LOL): 0.1258657136E+00 + Local information entropy: 0.7670294572E-03 + Reduced density gradient (RDG): 0.9883769962E-15 + Reduced density gradient with promolecular approximation: 0.6285399005E-02 + Sign(lambda2)*rho: 0.2248463590E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5785916454E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4124805839E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1992490356E-02 + Wavefunction value for orbital 1 : 0.2019502492E-05 + Average local ionization energy (ALIE): 0.6763645115E+00 + Delta-g (under promolecular approximation): 0.9505610376E-01 + Delta-g (under Hirshfeld partition): 0.4658990474E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4408562529E+02 + ESP from electrons: -0.4001996819E+02 + Total ESP: 0.4065657100E+01 a.u. ( 0.1106322E+03 eV, 0.2551240E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1767249541E-16 -0.7372574773E-17 0.3382710778E-16 + Norm of gradient is: 0.3887087822E-16 + + Components of Laplacian in x/y/z are: + 0.2481467318E-01 0.8530069546E-01 0.7237846790E-01 + Total: 0.1824938365E+00 + + Hessian matrix: + 0.2481467318E-01 -0.2077842773E-01 -0.5778023874E-01 + -0.2077842773E-01 0.8530069546E-01 -0.1405666085E-01 + -0.5778023874E-01 -0.1405666085E-01 0.7237846790E-01 + Eigenvalues of Hessian: -0.1987028411E-01 0.9128382981E-01 0.1110802908E+00 + Eigenvectors(columns) of Hessian: + 0.8080600503E+00 -0.1959345993E+00 -0.5555615068E+00 + 0.2320192210E+00 0.9726952050E+00 -0.5578467538E-02 + 0.5414850286E+00 -0.1243932113E+00 0.8314567294E+00 + Determinant of Hessian: -0.2014813897E-03 + Ellipticity of electron density: -1.217676 + eta index: 0.178882 + + ---------------- CP 17, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 45(H ) + Position (Bohr): -5.976936654704 -3.837341452433 1.107270453530 + Position (Angstrom): -3.162858668680 -2.030633647081 0.585942290314 + Density of all electrons: 0.2789510629E+00 + Density of Alpha electrons: 0.1394755315E+00 + Density of Beta electrons: 0.1394755315E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4004326753E-01 + G(r) in X,Y,Z: 0.6400263793E-02 0.1545853051E-01 0.1818447322E-01 + Hamiltonian kinetic energy K(r): 0.2958685555E+00 + Potential energy density V(r): -0.3359118230E+00 + Energy density E(r) or H(r): -0.2958685555E+00 + Laplacian of electron density: -0.1023301152E+01 + Electron localization function (ELF): 0.9864649361E+00 + Localized orbital locator (LOL): 0.8951698229E+00 + Local information entropy: 0.6970865557E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789510629E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1781541332E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3108775932E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1132800203E-01 + Wavefunction value for orbital 1 : -0.7242203889E-05 + Average local ionization energy (ALIE): 0.4168877626E+00 + Delta-g (under promolecular approximation): 0.2799541546E+00 + Delta-g (under Hirshfeld partition): 0.5050904199E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4026228322E+02 + ESP from electrons: -0.3586978525E+02 + Total ESP: 0.4392497970E+01 a.u. ( 0.1195259E+03 eV, 0.2756336E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.1387778781E-16 0.9107298249E-16 + Norm of gradient is: 0.1075563529E-15 + + Components of Laplacian in x/y/z are: + 0.1728728035E+00 -0.6142889781E+00 -0.5818849774E+00 + Total: -0.1023301152E+01 + + Hessian matrix: + 0.1728728035E+00 -0.2834591747E+00 -0.3012717288E+00 + -0.2834591747E+00 -0.6142889781E+00 0.8455770500E-01 + -0.3012717288E+00 0.8455770500E-01 -0.5818849774E+00 + Eigenvalues of Hessian: -0.7107908226E+00 -0.6798478798E+00 0.3673375505E+00 + Eigenvectors(columns) of Hessian: + 0.3981963494E+00 0.1498556749E+00 0.9049767643E+00 + 0.8329332919E+00 -0.4723526751E+00 -0.2882795200E+00 + 0.3842678735E+00 0.8685771279E+00 -0.3129088915E+00 + Determinant of Hessian: 0.1775083900E+00 + Ellipticity of electron density: 0.045515 + eta index: 1.934980 + + ---------------- CP 18, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 46(H ) + Position (Bohr): -4.819877246082 -4.233679076701 -0.644711051502 + Position (Angstrom): -2.550569197977 -2.240366485667 -0.341166396072 + Density of all electrons: 0.2839477501E+00 + Density of Alpha electrons: 0.1419738750E+00 + Density of Beta electrons: 0.1419738750E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3712729337E-01 + G(r) in X,Y,Z: 0.1653472786E-01 0.1701715458E-01 0.3575410932E-02 + Hamiltonian kinetic energy K(r): 0.3071793979E+00 + Potential energy density V(r): -0.3443066913E+00 + Energy density E(r) or H(r): -0.3071793979E+00 + Laplacian of electron density: -0.1080208418E+01 + Electron localization function (ELF): 0.9890043706E+00 + Localized orbital locator (LOL): 0.9046392995E+00 + Local information entropy: 0.7077465471E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2839477501E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1783280888E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681095135E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1333223440E-01 + Wavefunction value for orbital 1 : 0.4486802637E-05 + Average local ionization energy (ALIE): 0.4095047191E+00 + Delta-g (under promolecular approximation): 0.2932914128E+00 + Delta-g (under Hirshfeld partition): 0.5240260773E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4240627307E+02 + ESP from electrons: -0.3755047185E+02 + Total ESP: 0.4855801216E+01 a.u. ( 0.1321331E+03 eV, 0.3047064E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.1387778781E-15 0.5898059818E-16 + Norm of gradient is: 0.1541685167E-15 + + Components of Laplacian in x/y/z are: + -0.7225516008E+00 -0.7203274776E+00 0.3626706603E+00 + Total: -0.1080208418E+01 + + Hessian matrix: + -0.7225516008E+00 -0.1419347701E-01 0.1991327533E-01 + -0.1419347701E-01 -0.7203274776E+00 0.6190454981E-02 + 0.1991327533E-01 0.6190454981E-02 0.3626706603E+00 + Eigenvalues of Hessian: -0.7359998330E+00 -0.7072769747E+00 0.3630683896E+00 + Eigenvectors(columns) of Hessian: + -0.7377188757E+00 -0.6748608341E+00 0.1826787015E-01 + -0.6748895638E+00 0.7378984460E+00 0.5473571394E-02 + 0.1717373195E-01 0.8290837982E-02 0.9998181459E+00 + Determinant of Hessian: 0.1889973325E+00 + Ellipticity of electron density: 0.040610 + eta index: 2.027166 + + ---------------- CP 19, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 3(C ) + Position (Bohr): 2.810957809857 -4.811593131533 0.199803712856 + Position (Angstrom): 1.487494813786 -2.546185433345 0.105731571497 + Density of all electrons: 0.3406945830E+00 + Density of Alpha electrons: 0.1703472915E+00 + Density of Beta electrons: 0.1703472915E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3586834832E+00 + G(r) in X,Y,Z: 0.1142107441E+00 0.1247988548E+00 0.1196738843E+00 + Hamiltonian kinetic energy K(r): 0.5745913684E+00 + Potential energy density V(r): -0.9332748516E+00 + Energy density E(r) or H(r): -0.5745913684E+00 + Laplacian of electron density: -0.8636315406E+00 + Electron localization function (ELF): 0.6389543059E+00 + Localized orbital locator (LOL): 0.5708799161E+00 + Local information entropy: 0.8266990742E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3406945830E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3138620948E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1371790885E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1232504399E-01 + Wavefunction value for orbital 1 : 0.2906327602E-05 + Average local ionization energy (ALIE): 0.8448693132E+00 + Delta-g (under promolecular approximation): 0.3150246259E+00 + Delta-g (under Hirshfeld partition): 0.4435699098E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5159037310E+02 + ESP from electrons: -0.4490304452E+02 + Total ESP: 0.6687328577E+01 a.u. ( 0.1819715E+03 eV, 0.4196366E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2369632268E-14 -0.8923417560E-14 0.7573802696E-14 + Norm of gradient is: 0.1194173460E-13 + + Components of Laplacian in x/y/z are: + -0.6567593188E+00 0.3080660963E-01 -0.2376788315E+00 + Total: -0.8636315406E+00 + + Hessian matrix: + -0.6567593188E+00 0.1863252876E+00 -0.1176442753E+00 + 0.1863252876E+00 0.3080660963E-01 -0.5933567359E+00 + -0.1176442753E+00 -0.5933567359E+00 -0.2376788315E+00 + Eigenvalues of Hessian: -0.7294097572E+00 -0.6790691207E+00 0.5448473373E+00 + Eigenvectors(columns) of Hessian: + 0.5822889822E+00 -0.7929473590E+00 -0.1793711991E+00 + -0.5840881126E+00 -0.2545692942E+00 -0.7707370181E+00 + -0.5654914835E+00 -0.5535602590E+00 0.6113840215E+00 + Determinant of Hessian: 0.2698735883E+00 + Ellipticity of electron density: 0.074132 + eta index: 1.338742 + + ---------------- CP 20, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 17(H ) + Position (Bohr): 6.351018043761 -6.466874777748 -4.384955876810 + Position (Angstrom): 3.360814014792 -3.422122758148 -2.320418720823 + Density of all electrons: 0.2851595032E+00 + Density of Alpha electrons: 0.1425797516E+00 + Density of Beta electrons: 0.1425797516E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4198088841E-01 + G(r) in X,Y,Z: 0.1433322468E-01 0.1919667765E-01 0.8450986078E-02 + Hamiltonian kinetic energy K(r): 0.3107929080E+00 + Potential energy density V(r): -0.3527737964E+00 + Energy density E(r) or H(r): -0.3107929080E+00 + Laplacian of electron density: -0.1075248078E+01 + Electron localization function (ELF): 0.9861801590E+00 + Localized orbital locator (LOL): 0.8941740847E+00 + Local information entropy: 0.7103268941E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2851595032E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1852106259E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4946315019E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8497959600E-02 + Wavefunction value for orbital 1 : 0.1658642859E-06 + Average local ionization energy (ALIE): 0.4889517144E+00 + Delta-g (under promolecular approximation): 0.2885945320E+00 + Delta-g (under Hirshfeld partition): 0.5125522880E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781374938E+02 + ESP from electrons: -0.3403246394E+02 + Total ESP: 0.3781285437E+01 a.u. ( 0.1028940E+03 eV, 0.2372794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2055647319E-15 -0.1020017404E-14 0.1179611964E-14 + Norm of gradient is: 0.1572951604E-14 + + Components of Laplacian in x/y/z are: + -0.3698855574E+00 -0.6971385379E+00 -0.8223983063E-02 + Total: -0.1075248078E+01 + + Hessian matrix: + -0.3698855574E+00 -0.8869092827E-01 -0.4935328113E+00 + -0.8869092827E-01 -0.6971385379E+00 0.1294368796E+00 + -0.4935328113E+00 0.1294368796E+00 -0.8223983063E-02 + Eigenvalues of Hessian: -0.7207545952E+00 -0.7143474509E+00 0.3598539677E+00 + Eigenvectors(columns) of Hessian: + 0.1028634259E+00 -0.8177335284E+00 -0.5663311683E+00 + -0.9637157937E+00 -0.2229172453E+00 0.1468324580E+00 + 0.2463148079E+00 -0.5306786017E+00 0.8109927479E+00 + Determinant of Hessian: 0.1852777273E+00 + Ellipticity of electron density: 0.008969 + eta index: 2.002909 + + ---------------- CP 21, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 41(O ) + Position (Bohr): -0.281972394674 -3.936941890781 1.704168854028 + Position (Angstrom): -0.149213365365 -2.083339929251 0.901807321083 + Density of all electrons: 0.6042412920E-02 + Density of Alpha electrons: 0.3021206460E-02 + Density of Beta electrons: 0.3021206460E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4892469231E-02 + G(r) in X,Y,Z: 0.3163297444E-02 0.1385750708E-02 0.3434210784E-03 + Hamiltonian kinetic energy K(r): -0.1160940987E-02 + Potential energy density V(r): -0.3731528244E-02 + Energy density E(r) or H(r): 0.1160940987E-02 + Laplacian of electron density: 0.2421364087E-01 + Electron localization function (ELF): 0.1359556026E-01 + Localized orbital locator (LOL): 0.1052581148E+00 + Local information entropy: 0.2348955780E-03 + Reduced density gradient (RDG): 0.2920959976E-15 + Reduced density gradient with promolecular approximation: 0.5511455535E+00 + Sign(lambda2)*rho: -0.6042412920E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1020981701E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2172974428E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4481893349E-03 + Wavefunction value for orbital 1 : 0.1259435668E-04 + Average local ionization energy (ALIE): 0.3833658805E+00 + Delta-g (under promolecular approximation): 0.1139963482E-01 + Delta-g (under Hirshfeld partition): 0.1030989912E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4712863131E+02 + ESP from electrons: -0.4141267255E+02 + Total ESP: 0.5715958759E+01 a.u. ( 0.1555391E+03 eV, 0.3586821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2168404345E-18 0.1301042607E-17 -0.1192622390E-17 + Norm of gradient is: 0.1778223778E-17 + + Components of Laplacian in x/y/z are: + 0.2221482577E-01 0.5460889117E-02 -0.3462074012E-02 + Total: 0.2421364087E-01 + + Hessian matrix: + 0.2221482577E-01 -0.1650506073E-01 0.4362260666E-02 + -0.1650506073E-01 0.5460889117E-02 -0.3110063748E-02 + 0.4362260666E-02 -0.3110063748E-02 -0.3462074012E-02 + Eigenvalues of Hessian: -0.4879861439E-02 -0.4034347475E-02 0.3312784979E-01 + Eigenvectors(columns) of Hessian: + 0.3939927997E+00 -0.3672834776E+00 -0.8425393290E+00 + 0.7766739982E+00 -0.3571344908E+00 0.5188761471E+00 + 0.4914744900E+00 0.8588118551E+00 -0.1445511092E+00 + Determinant of Hessian: 0.6521898563E-06 + Ellipticity of electron density: 0.209579 + eta index: 0.147304 + + ---------------- CP 22, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 37(C ) + Position (Bohr): -3.591078942511 -1.901394912227 7.493131169786 + Position (Angstrom): -1.900317138931 -1.006174856477 3.965194253358 + Density of all electrons: 0.2183720030E+00 + Density of Alpha electrons: 0.1091860015E+00 + Density of Beta electrons: 0.1091860015E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3230585944E+00 + G(r) in X,Y,Z: 0.6146122670E-01 0.1900711146E+00 0.7152625305E-01 + Hamiltonian kinetic energy K(r): 0.2454045008E+00 + Potential energy density V(r): -0.5684630952E+00 + Energy density E(r) or H(r): -0.2454045008E+00 + Laplacian of electron density: 0.3106163742E+00 + Electron localization function (ELF): 0.3312391824E+00 + Localized orbital locator (LOL): 0.4130764414E+00 + Local information entropy: 0.5650736445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2183720030E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2860980120E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1638168958E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2899828196E-02 + Wavefunction value for orbital 1 : -0.4921239696E-03 + Average local ionization energy (ALIE): 0.1096218117E+01 + Delta-g (under promolecular approximation): 0.1405322131E+00 + Delta-g (under Hirshfeld partition): 0.1803455885E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4490340409E+02 + ESP from electrons: -0.4021777817E+02 + Total ESP: 0.4685625926E+01 a.u. ( 0.1275024E+03 eV, 0.2940277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.8326672685E-16 0.1387778781E-16 + Norm of gradient is: 0.9030981079E-16 + + Components of Laplacian in x/y/z are: + -0.2025528653E+00 0.6607731320E+00 -0.1476038925E+00 + Total: 0.3106163742E+00 + + Hessian matrix: + -0.2025528653E+00 0.4795343032E-01 -0.4821667424E-02 + 0.4795343032E-01 0.6607731320E+00 -0.1884405958E+00 + -0.4821667424E-02 -0.1884405958E+00 -0.1476038925E+00 + Eigenvalues of Hessian: -0.2069052232E+00 -0.1875445380E+00 0.7050661355E+00 + Eigenvectors(columns) of Hessian: + -0.9502900139E+00 0.3068806275E+00 -0.5266089492E-01 + 0.1153310644E+00 0.1898212416E+00 -0.9750213545E+00 + 0.2892190087E+00 0.9326264937E+00 0.2157780997E+00 + Determinant of Hessian: 0.2735934719E-01 + Ellipticity of electron density: 0.103232 + eta index: 0.293455 + + ---------------- CP 23, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 41(O ) + Position (Bohr): -4.175039970014 -3.620615125425 0.935808348006 + Position (Angstrom): -2.209336006741 -1.915947013826 0.495208451538 + Density of all electrons: 0.2455197268E+00 + Density of Alpha electrons: 0.1227598634E+00 + Density of Beta electrons: 0.1227598634E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2609576185E+00 + G(r) in X,Y,Z: 0.8706115496E-01 0.8560220211E-01 0.8829426143E-01 + Hamiltonian kinetic energy K(r): 0.3418173255E+00 + Potential energy density V(r): -0.6027749440E+00 + Energy density E(r) or H(r): -0.3418173255E+00 + Laplacian of electron density: -0.3234388278E+00 + Electron localization function (ELF): 0.5287038449E+00 + Localized orbital locator (LOL): 0.5143733387E+00 + Local information entropy: 0.6248991969E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2455197268E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2667981087E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5386898283E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4592085413E-02 + Wavefunction value for orbital 1 : -0.8941092105E-05 + Average local ionization energy (ALIE): 0.7727623699E+00 + Delta-g (under promolecular approximation): 0.2424989872E+00 + Delta-g (under Hirshfeld partition): 0.2881796445E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4824897819E+02 + ESP from electrons: -0.4216286632E+02 + Total ESP: 0.6086111876E+01 a.u. ( 0.1656115E+03 eV, 0.3819096E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3469446952E-17 -0.6245004514E-16 0.1040834086E-15 + Norm of gradient is: 0.1214306433E-15 + + Components of Laplacian in x/y/z are: + 0.4184978369E-01 0.4229308342E-02 -0.3695179199E+00 + Total: -0.3234388278E+00 + + Hessian matrix: + 0.4184978369E-01 0.4678568254E+00 0.1846699420E+00 + 0.4678568254E+00 0.4229308342E-02 0.1768660173E+00 + 0.1846699420E+00 0.1768660173E+00 -0.3695179199E+00 + Eigenvalues of Hessian: -0.4452199448E+00 -0.4397219835E+00 0.5615031004E+00 + Eigenvectors(columns) of Hessian: + -0.7039272959E+00 -0.1441626081E+00 -0.6954879615E+00 + 0.7073258545E+00 -0.2313757493E+00 -0.6679486494E+00 + 0.6462582883E-01 0.9621239032E+00 -0.2648416454E+00 + Determinant of Hessian: 0.1099271449E+00 + Ellipticity of electron density: 0.012503 + eta index: 0.792907 + + ---------------- CP 24, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 54(O ) + Position (Bohr): 1.738186099547 -3.106369799669 2.839478479873 + Position (Angstrom): 0.919808472189 -1.643820106622 1.502587302398 + Density of all electrons: 0.8642224468E-02 + Density of Alpha electrons: 0.4321112234E-02 + Density of Beta electrons: 0.4321112234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7484390856E-02 + G(r) in X,Y,Z: 0.3425922927E-03 0.5900204704E-02 0.1241593860E-02 + Hamiltonian kinetic energy K(r): -0.1309552384E-02 + Potential energy density V(r): -0.6174838472E-02 + Energy density E(r) or H(r): 0.1309552384E-02 + Laplacian of electron density: 0.3517577296E-01 + Electron localization function (ELF): 0.1907159214E-01 + Localized orbital locator (LOL): 0.1225162713E+00 + Local information entropy: 0.3247565132E-03 + Reduced density gradient (RDG): 0.1280278254E-14 + Reduced density gradient with promolecular approximation: 0.4765495591E+00 + Sign(lambda2)*rho: -0.8642224468E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1329312676E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8419702385E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6147490551E-03 + Wavefunction value for orbital 1 : 0.1054426395E-04 + Average local ionization energy (ALIE): 0.4260877487E+00 + Delta-g (under promolecular approximation): 0.1804250201E-01 + Delta-g (under Hirshfeld partition): 0.1607810076E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4595588787E+02 + ESP from electrons: -0.4042992223E+02 + Total ESP: 0.5525965637E+01 a.u. ( 0.1503692E+03 eV, 0.3467599E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3794707604E-18 -0.1257674520E-16 -0.6722053469E-17 + Norm of gradient is: 0.1426550107E-16 + + Components of Laplacian in x/y/z are: + -0.7465204961E-02 0.4204649343E-01 0.5944844939E-03 + Total: 0.3517577296E-01 + + Hessian matrix: + -0.7465204961E-02 0.9137659908E-03 -0.2319194323E-03 + 0.9137659908E-03 0.4204649343E-01 0.1846481548E-01 + -0.2319194323E-03 0.1846481548E-01 0.5944844939E-03 + Eigenvalues of Hessian: -0.7707064171E-02 -0.6206356567E-02 0.4908919370E-01 + Eigenvectors(columns) of Hessian: + -0.9196149437E+00 -0.3925841436E+00 -0.1363984962E-01 + 0.1514106873E+00 -0.3222069263E+00 -0.9344824773E+00 + -0.3624681490E+00 0.8614292698E+00 -0.3557477394E+00 + Determinant of Hessian: 0.2348073011E-05 + Ellipticity of electron density: 0.241802 + eta index: 0.157001 + + ---------------- CP 25, Type (3,+1) ---------------- + Position (Bohr): 0.123066422953 -3.426380506133 0.847297282559 + Position (Angstrom): 0.065123946454 -1.813162479728 0.448370412790 + Density of all electrons: 0.5139153937E-02 + Density of Alpha electrons: 0.2569576968E-02 + Density of Beta electrons: 0.2569576968E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4325673527E-02 + G(r) in X,Y,Z: 0.2380877470E-02 0.1164493989E-02 0.7803020684E-03 + Hamiltonian kinetic energy K(r): -0.1244166184E-02 + Potential energy density V(r): -0.3081507344E-02 + Energy density E(r) or H(r): 0.1244166184E-02 + Laplacian of electron density: 0.2227935884E-01 + Electron localization function (ELF): 0.1016773902E-01 + Localized orbital locator (LOL): 0.9221801831E-01 + Local information entropy: 0.2027967434E-03 + Reduced density gradient (RDG): 0.9659903147E-15 + Reduced density gradient with promolecular approximation: 0.5176344664E+00 + Sign(lambda2)*rho: 0.5139153937E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1064377130E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2847827371E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5020013691E-03 + Wavefunction value for orbital 1 : 0.1394477137E-04 + Average local ionization energy (ALIE): 0.4224567179E+00 + Delta-g (under promolecular approximation): 0.1042607093E-01 + Delta-g (under Hirshfeld partition): 0.8299314855E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5086642674E+02 + ESP from electrons: -0.4389233019E+02 + Total ESP: 0.6974096546E+01 a.u. ( 0.1897748E+03 eV, 0.4376315E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3686287386E-17 0.8131516294E-19 -0.3144186300E-17 + Norm of gradient is: 0.4845743941E-17 + + Components of Laplacian in x/y/z are: + 0.1604170681E-01 0.5033601022E-02 0.1204051010E-02 + Total: 0.2227935884E-01 + + Hessian matrix: + 0.1604170681E-01 -0.8277291017E-02 -0.3182899373E-02 + -0.8277291017E-02 0.5033601022E-02 -0.2503743789E-02 + -0.3182899373E-02 -0.2503743789E-02 0.1204051010E-02 + Eigenvalues of Hessian: -0.2874172326E-02 0.4535044385E-02 0.2061848678E-01 + Eigenvectors(columns) of Hessian: + -0.3863448549E+00 -0.2579556875E+00 -0.8855487092E+00 + -0.6204761979E+00 -0.6376959423E+00 0.4564571973E+00 + -0.6824565487E+00 0.7258117858E+00 0.8631518207E-01 + Determinant of Hessian: -0.2687516468E-06 + Ellipticity of electron density: -1.633769 + eta index: 0.139398 + + ---------------- CP 26, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 7(C ) + Position (Bohr): 5.130242113356 -5.085798974828 -3.105621376396 + Position (Angstrom): 2.714807212803 -2.691288916713 -1.643424058082 + Density of all electrons: 0.2928390554E+00 + Density of Alpha electrons: 0.1464195277E+00 + Density of Beta electrons: 0.1464195277E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9067696459E-01 + G(r) in X,Y,Z: 0.4248275841E-01 0.9608099591E-02 0.3858610659E-01 + Hamiltonian kinetic energy K(r): 0.2650058419E+00 + Potential energy density V(r): -0.3556828065E+00 + Energy density E(r) or H(r): -0.2650058419E+00 + Laplacian of electron density: -0.6973155091E+00 + Electron localization function (ELF): 0.9435552894E+00 + Localized orbital locator (LOL): 0.8034987701E+00 + Local information entropy: 0.7266369314E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2928390554E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091228050E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1195063133E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7057017163E-02 + Wavefunction value for orbital 1 : -0.5414595272E-06 + Average local ionization energy (ALIE): 0.5539118433E+00 + Delta-g (under promolecular approximation): 0.3710232063E+00 + Delta-g (under Hirshfeld partition): 0.5336476246E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4551695441E+02 + ESP from electrons: -0.4094216719E+02 + Total ESP: 0.4574787222E+01 a.u. ( 0.1244863E+03 eV, 0.2870725E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1283695372E-15 -0.2307182223E-15 0.1249000903E-15 + Norm of gradient is: 0.2920781894E-15 + + Components of Laplacian in x/y/z are: + -0.3816385093E+00 0.2015954669E+00 -0.5172724667E+00 + Total: -0.6973155091E+00 + + Hessian matrix: + -0.3816385093E+00 -0.3041756218E+00 -0.2369808234E-01 + -0.3041756218E+00 0.2015954669E+00 0.1693766277E+00 + -0.2369808234E-01 0.1693766277E+00 -0.5172724667E+00 + Eigenvalues of Hessian: -0.5774625786E+00 -0.4822769102E+00 0.3624239797E+00 + Eigenvectors(columns) of Hessian: + 0.4510760405E+00 0.8089879047E+00 0.3769203839E+00 + 0.3542183830E+00 0.2253610238E+00 -0.9076021960E+00 + -0.8191823624E+00 0.5429097338E+00 -0.1849034292E+00 + Determinant of Hessian: 0.1009339433E+00 + Ellipticity of electron density: 0.197367 + eta index: 1.593334 + + ---------------- CP 27, Type (3,-1) ---------------- + Connected atoms: 47(H ) -- 41(O ) + Position (Bohr): -3.154338777002 -2.125417995995 2.853402519337 + Position (Angstrom): -1.669204196257 -1.124722767123 1.509955586766 + Density of all electrons: 0.3349060043E+00 + Density of Alpha electrons: 0.1674530021E+00 + Density of Beta electrons: 0.1674530021E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7181744718E-01 + G(r) in X,Y,Z: 0.2258626515E-01 0.2375876214E-01 0.2547241989E-01 + Hamiltonian kinetic energy K(r): 0.6030612311E+00 + Potential energy density V(r): -0.6748786783E+00 + Energy density E(r) or H(r): -0.6030612311E+00 + Laplacian of electron density: -0.2124975136E+01 + Electron localization function (ELF): 0.9765718440E+00 + Localized orbital locator (LOL): 0.8659012171E+00 + Local information entropy: 0.8147324178E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3349060043E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2155648955E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1635384267E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3556327665E-01 + Wavefunction value for orbital 1 : 0.2834706072E-04 + Average local ionization energy (ALIE): 0.5814353240E+00 + Delta-g (under promolecular approximation): 0.4910737531E+00 + Delta-g (under Hirshfeld partition): 0.7420509082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4980067653E+02 + ESP from electrons: -0.4268888624E+02 + Total ESP: 0.7111790296E+01 a.u. ( 0.1935217E+03 eV, 0.4462720E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3816391647E-15 0.3044439700E-15 -0.1092875790E-15 + Norm of gradient is: 0.5002782804E-15 + + Components of Laplacian in x/y/z are: + -0.1716533318E+01 -0.1610586228E+01 0.1202144410E+01 + Total: -0.2124975136E+01 + + Hessian matrix: + -0.1716533318E+01 -0.1070378988E+00 -0.3956244347E+00 + -0.1070378988E+00 -0.1610586228E+01 0.6684911545E+00 + -0.3956244347E+00 0.6684911545E+00 0.1202144410E+01 + Eigenvalues of Hessian: -0.1783571677E+01 -0.1748030512E+01 0.1406627054E+01 + Eigenvectors(columns) of Hessian: + -0.7835118494E+00 -0.6076253673E+00 -0.1300022877E+00 + -0.6203856953E+00 0.7531379464E+00 0.2188717039E+00 + 0.3508234345E-01 -0.2521401332E+00 0.9670545912E+00 + Determinant of Hessian: 0.4385494212E+01 + Ellipticity of electron density: 0.020332 + eta index: 1.267978 + + ---------------- CP 28, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 47(H ) + Position (Bohr): -3.307647420493 -1.603213654000 4.466085606142 + Position (Angstrom): -1.750331636627 -0.848384129905 2.363350724712 + Density of all electrons: 0.2643478298E-01 + Density of Alpha electrons: 0.1321739149E-01 + Density of Beta electrons: 0.1321739149E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1280177298E-01 + G(r) in X,Y,Z: 0.1012018362E-02 0.1704022136E-02 0.1008573248E-01 + Hamiltonian kinetic energy K(r): 0.9900467136E-03 + Potential energy density V(r): -0.1379181969E-01 + Energy density E(r) or H(r): -0.9900467136E-03 + Laplacian of electron density: 0.4724690506E-01 + Electron localization function (ELF): 0.2165334508E+00 + Localized orbital locator (LOL): 0.3447469505E+00 + Local information entropy: 0.8862812165E-03 + Reduced density gradient (RDG): 0.9669634859E-15 + Reduced density gradient with promolecular approximation: 0.4433990177E+00 + Sign(lambda2)*rho: -0.2643478298E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3135390681E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3890359499E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6500124135E-03 + Wavefunction value for orbital 1 : 0.5976365883E-04 + Average local ionization energy (ALIE): 0.3528037828E+00 + Delta-g (under promolecular approximation): 0.3966738233E-01 + Delta-g (under Hirshfeld partition): 0.4539420926E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4350805367E+02 + ESP from electrons: -0.3913539961E+02 + Total ESP: 0.4372654061E+01 a.u. ( 0.1189860E+03 eV, 0.2743884E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.8673617380E-18 -0.4163336342E-16 + Norm of gradient is: 0.4511114962E-16 + + Components of Laplacian in x/y/z are: + -0.2590220413E-01 -0.1503917413E-01 0.8818828332E-01 + Total: 0.4724690506E-01 + + Hessian matrix: + -0.2590220413E-01 -0.3500717198E-02 -0.1028084807E-01 + -0.3500717198E-02 -0.1503917413E-01 0.3870010818E-01 + -0.1028084807E-01 0.3870010818E-01 0.8818828332E-01 + Eigenvalues of Hessian: -0.2794093448E-01 -0.2681986481E-01 0.1020077043E+00 + Eigenvectors(columns) of Hessian: + 0.6271359840E-01 0.9944393442E+00 -0.8460139077E-01 + 0.9484915125E+00 -0.3301084223E-01 0.3150779823E+00 + -0.3105331789E+00 0.1000033751E+00 0.9452875064E+00 + Determinant of Hessian: 0.7644172613E-04 + Ellipticity of electron density: 0.041800 + eta index: 0.273910 + + ---------------- CP 29, Type (3,-1) ---------------- + Connected atoms: 46(H ) -- 48(N ) + Position (Bohr): -3.318181464755 -3.381387769863 -2.372190205594 + Position (Angstrom): -1.755906012789 -1.789353349038 -1.255308996728 + Density of all electrons: 0.1009546229E-01 + Density of Alpha electrons: 0.5047731145E-02 + Density of Beta electrons: 0.5047731145E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6957098787E-02 + G(r) in X,Y,Z: 0.3447000847E-02 0.1280348629E-02 0.2229749310E-02 + Hamiltonian kinetic energy K(r): -0.8188824692E-03 + Potential energy density V(r): -0.6138216317E-02 + Energy density E(r) or H(r): 0.8188824692E-03 + Laplacian of electron density: 0.3110392502E-01 + Electron localization function (ELF): 0.3639321784E-01 + Localized orbital locator (LOL): 0.1629126731E+00 + Local information entropy: 0.3736809799E-03 + Reduced density gradient (RDG): 0.2076423197E-14 + Reduced density gradient with promolecular approximation: 0.2687731750E+00 + Sign(lambda2)*rho: -0.1009546229E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1401181111E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1138706766E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4671682428E-03 + Wavefunction value for orbital 1 : 0.1760196388E-05 + Average local ionization energy (ALIE): 0.3350300828E+00 + Delta-g (under promolecular approximation): 0.1931820458E-01 + Delta-g (under Hirshfeld partition): 0.1943098279E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4327331849E+02 + ESP from electrons: -0.3820634461E+02 + Total ESP: 0.5066973879E+01 a.u. ( 0.1378794E+03 eV, 0.3179577E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1951563910E-16 -0.1160096325E-16 0.1832301672E-16 + Norm of gradient is: 0.2917491147E-16 + + Components of Laplacian in x/y/z are: + 0.2080186569E-01 0.3079830416E-03 0.9994076294E-02 + Total: 0.3110392502E-01 + + Hessian matrix: + 0.2080186569E-01 0.1709046179E-01 -0.2312398865E-01 + 0.1709046179E-01 0.3079830416E-03 -0.1316640395E-01 + -0.2312398865E-01 -0.1316640395E-01 0.9994076294E-02 + Eigenvalues of Hessian: -0.9374283808E-02 -0.8273068384E-02 0.4875127721E-01 + Eigenvectors(columns) of Hessian: + 0.4705963156E+00 0.5141921973E+00 -0.7170393936E+00 + -0.8815546246E+00 0.2395274154E+00 -0.4068022383E+00 + -0.3742394414E-01 0.8235490280E+00 0.5660092287E+00 + Determinant of Hessian: 0.3780860989E-05 + Ellipticity of electron density: 0.133108 + eta index: 0.192288 + + ---------------- CP 30, Type (3,+1) ---------------- + Position (Bohr): 2.077585681074 -2.774076264897 2.074306625138 + Position (Angstrom): 1.099410996123 -1.467977940690 1.097675794448 + Density of all electrons: 0.7660920152E-02 + Density of Alpha electrons: 0.3830460076E-02 + Density of Beta electrons: 0.3830460076E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7321636380E-02 + G(r) in X,Y,Z: 0.6740336918E-03 0.4075527726E-02 0.2572074962E-02 + Hamiltonian kinetic energy K(r): -0.1739008378E-02 + Potential energy density V(r): -0.5582628002E-02 + Energy density E(r) or H(r): 0.1739008378E-02 + Laplacian of electron density: 0.3624257903E-01 + Electron localization function (ELF): 0.1341141334E-01 + Localized orbital locator (LOL): 0.1045455368E+00 + Local information entropy: 0.2912266610E-03 + Reduced density gradient (RDG): 0.9435136891E-16 + Reduced density gradient with promolecular approximation: 0.5246275958E+00 + Sign(lambda2)*rho: 0.7660920152E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1390521611E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3093491015E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.7140372864E-03 + Wavefunction value for orbital 1 : 0.3553499052E-05 + Average local ionization energy (ALIE): 0.4547809926E+00 + Delta-g (under promolecular approximation): 0.1564655334E-01 + Delta-g (under Hirshfeld partition): 0.1357729186E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4867598929E+02 + ESP from electrons: -0.4237108094E+02 + Total ESP: 0.6304908351E+01 a.u. ( 0.1715653E+03 eV, 0.3956393E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-18 0.4336808690E-18 -0.2168404345E-18 + Norm of gradient is: 0.8113426135E-18 + + Components of Laplacian in x/y/z are: + -0.3330454591E-02 0.2651628141E-01 0.1305675221E-01 + Total: 0.3624257903E-01 + + Hessian matrix: + -0.3330454591E-02 -0.2095985306E-02 -0.5781294126E-02 + -0.2095985306E-02 0.2651628141E-01 0.1209231831E-01 + -0.5781294126E-02 0.1209231831E-01 0.1305675221E-01 + Eigenvalues of Hessian: -0.5277269264E-02 0.7288347208E-02 0.3423150108E-01 + Eigenvectors(columns) of Hessian: + 0.9378701962E+00 0.3229465076E+00 -0.1269056669E+00 + -0.6761360877E-01 0.5288176291E+00 0.8460380104E+00 + 0.3403349747E+00 -0.7848932847E+00 0.5177978724E+00 + Determinant of Hessian: -0.1316631531E-05 + Ellipticity of electron density: -1.724069 + eta index: 0.154164 + + ---------------- CP 31, Type (3,+1) ---------------- + Position (Bohr): -2.846103718341 -2.902628512461 -1.485118323566 + Position (Angstrom): -1.506093227612 -1.536004860512 -0.785890772326 + Density of all electrons: 0.7920751694E-02 + Density of Alpha electrons: 0.3960375847E-02 + Density of Beta electrons: 0.3960375847E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7162159236E-02 + G(r) in X,Y,Z: 0.2337803382E-02 0.1254745576E-02 0.3569610279E-02 + Hamiltonian kinetic energy K(r): -0.1443313471E-02 + Potential energy density V(r): -0.5718845765E-02 + Energy density E(r) or H(r): 0.1443313471E-02 + Laplacian of electron density: 0.3442189083E-01 + Electron localization function (ELF): 0.1562733320E-01 + Localized orbital locator (LOL): 0.1120374610E+00 + Local information entropy: 0.3001468420E-03 + Reduced density gradient (RDG): 0.1280973666E-14 + Reduced density gradient with promolecular approximation: 0.3506109578E+00 + Sign(lambda2)*rho: 0.7920751694E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1315782307E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8451285992E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6329112434E-03 + Wavefunction value for orbital 1 : -0.1079288785E-04 + Average local ionization energy (ALIE): 0.4046015862E+00 + Delta-g (under promolecular approximation): 0.1657083967E-01 + Delta-g (under Hirshfeld partition): 0.1483910252E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4718134479E+02 + ESP from electrons: -0.4115582768E+02 + Total ESP: 0.6025517104E+01 a.u. ( 0.1639627E+03 eV, 0.3781072E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1040834086E-16 0.3740497495E-17 -0.7155734338E-17 + Norm of gradient is: 0.1317305640E-16 + + Components of Laplacian in x/y/z are: + 0.1099123669E-01 0.1278720569E-02 0.2215193357E-01 + Total: 0.3442189083E-01 + + Hessian matrix: + 0.1099123669E-01 0.1027518297E-01 -0.1016047667E-01 + 0.1027518297E-01 0.1278720569E-02 -0.1814477554E-02 + -0.1016047667E-01 -0.1814477554E-02 0.2215193357E-01 + Eigenvalues of Hessian: -0.5862298086E-02 0.1035460004E-01 0.2992958888E-01 + Eigenvectors(columns) of Hessian: + 0.5822236084E+00 0.5896279858E+00 -0.5597807680E+00 + -0.7972237355E+00 0.5491326744E+00 -0.2507740446E+00 + 0.1595305154E+00 0.5922770841E+00 0.7897834326E+00 + Determinant of Hessian: -0.1816778481E-05 + Ellipticity of electron density: -1.566154 + eta index: 0.195870 + + ---------------- CP 32, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 7(C ) + Position (Bohr): 4.023880418468 -3.741905043000 -2.050409567691 + Position (Angstrom): 2.129345816852 -1.980130874119 -1.085030016240 + Density of all electrons: 0.3110329508E+00 + Density of Alpha electrons: 0.1555164754E+00 + Density of Beta electrons: 0.1555164754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1888023388E+00 + G(r) in X,Y,Z: 0.6711167147E-01 0.7019035321E-01 0.5150031411E-01 + Hamiltonian kinetic energy K(r): 0.4279766175E+00 + Potential energy density V(r): -0.6167789563E+00 + Energy density E(r) or H(r): -0.4279766175E+00 + Laplacian of electron density: -0.9566971149E+00 + Electron localization function (ELF): 0.8250050534E+00 + Localized orbital locator (LOL): 0.6846812072E+00 + Local information entropy: 0.7649897445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3110329508E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2622834957E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1103732992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1298076347E-01 + Wavefunction value for orbital 1 : 0.2255948179E-05 + Average local ionization energy (ALIE): 0.6689143415E+00 + Delta-g (under promolecular approximation): 0.3352135235E+00 + Delta-g (under Hirshfeld partition): 0.4755888703E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5206784113E+02 + ESP from electrons: -0.4573164957E+02 + Total ESP: 0.6336191564E+01 a.u. ( 0.1724165E+03 eV, 0.3976024E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9020562075E-16 -0.1873501354E-15 -0.7372574773E-16 + Norm of gradient is: 0.2206187053E-15 + + Components of Laplacian in x/y/z are: + -0.2877397395E+00 -0.6369487854E+00 -0.3200858998E-01 + Total: -0.9566971149E+00 + + Hessian matrix: + -0.2877397395E+00 -0.5182063980E-01 -0.4132410077E+00 + -0.5182063980E-01 -0.6369487854E+00 0.9884898375E-01 + -0.4132410077E+00 0.9884898375E-01 -0.3200858998E-01 + Eigenvalues of Hessian: -0.6546892652E+00 -0.5878959708E+00 0.2858881211E+00 + Eigenvectors(columns) of Hessian: + 0.1424892293E+00 -0.7966377934E+00 -0.5874223742E+00 + -0.9585514825E+00 -0.2590008688E+00 0.1187333369E+00 + 0.2467303687E+00 -0.5461563660E+00 0.8005231721E+00 + Determinant of Hessian: 0.1100352448E+00 + Ellipticity of electron density: 0.113614 + eta index: 2.290019 + + ---------------- CP 33, Type (3,-1) ---------------- + Connected atoms: 49(N ) -- 50(N ) + Position (Bohr): -1.003484146585 -4.233146007755 -6.724668159957 + Position (Angstrom): -0.531020941875 -2.240084397729 -3.558541141134 + Density of all electrons: 0.5517915931E+00 + Density of Alpha electrons: 0.2758957966E+00 + Density of Beta electrons: 0.2758957966E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5361094377E+00 + G(r) in X,Y,Z: 0.2536026833E+00 0.1765424894E+00 0.1059642651E+00 + Hamiltonian kinetic energy K(r): 0.8787862136E+00 + Potential energy density V(r): -0.1414895651E+01 + Energy density E(r) or H(r): -0.8787862136E+00 + Laplacian of electron density: -0.1370707104E+01 + Electron localization function (ELF): 0.7980789775E+00 + Localized orbital locator (LOL): 0.6653402260E+00 + Local information entropy: 0.1242527852E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5517915931E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4344779618E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1513761409E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1361897319E-01 + Wavefunction value for orbital 1 : -0.1308146804E-05 + Average local ionization energy (ALIE): 0.8438455614E+00 + Delta-g (under promolecular approximation): 0.8080329042E+00 + Delta-g (under Hirshfeld partition): 0.1090405809E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4499027786E+02 + ESP from electrons: -0.3954861996E+02 + Total ESP: 0.5441657903E+01 a.u. ( 0.1480750E+03 eV, 0.3414695E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5048045315E-15 0.3478987931E-14 0.3918740332E-14 + Norm of gradient is: 0.5264476273E-14 + + Components of Laplacian in x/y/z are: + -0.1079989940E+01 -0.4012970649E+00 0.1105799012E+00 + Total: -0.1370707104E+01 + + Hessian matrix: + -0.1079989940E+01 -0.5756855243E-01 -0.8478860642E-01 + -0.5756855243E-01 -0.4012970649E+00 0.8719752428E+00 + -0.8478860642E-01 0.8719752428E+00 0.1105799012E+00 + Eigenvalues of Hessian: -0.1086350493E+01 -0.1053426604E+01 0.7690699936E+00 + Eigenvectors(columns) of Hessian: + -0.9879179431E+00 0.1447826298E+00 -0.5528225551E-01 + 0.8331482088E-01 0.7969386139E+00 0.5982871269E+00 + -0.1306781477E+00 -0.5864527566E+00 0.7993724951E+00 + Determinant of Hessian: 0.8801164029E+00 + Ellipticity of electron density: 0.031254 + eta index: 1.412551 + + ---------------- CP 34, Type (3,-1) ---------------- + Connected atoms: 17(H ) -- 18(H ) + Position (Bohr): 7.047624062176 -4.833553496393 -5.788731395736 + Position (Angstrom): 3.729442044715 -2.557806357972 -3.063264734662 + Density of all electrons: 0.1239451460E-01 + Density of Alpha electrons: 0.6197257300E-02 + Density of Beta electrons: 0.6197257300E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9944398559E-02 + G(r) in X,Y,Z: 0.8168914566E-03 0.6230667397E-02 0.2896839705E-02 + Hamiltonian kinetic energy K(r): -0.1977214371E-02 + Potential energy density V(r): -0.7967184188E-02 + Energy density E(r) or H(r): 0.1977214371E-02 + Laplacian of electron density: 0.4768645172E-01 + Electron localization function (ELF): 0.3536459861E-01 + Localized orbital locator (LOL): 0.1608368865E+00 + Local information entropy: 0.4495662056E-03 + Reduced density gradient (RDG): 0.4083874840E-15 + Reduced density gradient with promolecular approximation: 0.9788844833E-01 + Sign(lambda2)*rho: -0.1239451460E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2345664625E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1185387287E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3676422573E-03 + Wavefunction value for orbital 1 : -0.1298974782E-07 + Average local ionization energy (ALIE): 0.4931726182E+00 + Delta-g (under promolecular approximation): 0.3588138331E-01 + Delta-g (under Hirshfeld partition): 0.2444199988E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3434705098E+02 + ESP from electrons: -0.3138919960E+02 + Total ESP: 0.2957851382E+01 a.u. ( 0.8048723E+02 eV, 0.1856081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-18 -0.6071532166E-17 0.4770489559E-17 + Norm of gradient is: 0.7733637732E-17 + + Components of Laplacian in x/y/z are: + -0.8001687778E-02 0.4364016271E-01 0.1204797679E-01 + Total: 0.4768645172E-01 + + Hessian matrix: + -0.8001687778E-02 0.1465471583E-01 -0.1233807355E-01 + 0.1465471583E-01 0.4364016271E-01 -0.3557240730E-01 + -0.1233807355E-01 -0.3557240730E-01 0.1204797679E-01 + Eigenvalues of Hessian: -0.1422756805E-01 -0.9412023853E-02 0.7132604363E-01 + Eigenvectors(columns) of Hessian: + 0.7869042216E+00 -0.5712976691E+00 -0.2332396177E+00 + 0.1660556869E+00 0.5600810062E+00 -0.8116247750E+00 + 0.5943124219E+00 0.5999401969E+00 0.5355973351E+00 + Determinant of Hessian: 0.9551285470E-05 + Ellipticity of electron density: 0.511637 + eta index: 0.199472 + + ---------------- CP 35, Type (3,+1) ---------------- + Position (Bohr): -1.225123608699 -1.176086397217 3.674020364290 + Position (Angstrom): -0.648307494263 -0.622358119460 1.944207849176 + Density of all electrons: 0.6275257660E-02 + Density of Alpha electrons: 0.3137628830E-02 + Density of Beta electrons: 0.3137628830E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6568085668E-02 + G(r) in X,Y,Z: 0.3701137088E-02 0.1012254288E-02 0.1854694293E-02 + Hamiltonian kinetic energy K(r): -0.1689116915E-02 + Potential energy density V(r): -0.4878968753E-02 + Energy density E(r) or H(r): 0.1689116915E-02 + Laplacian of electron density: 0.3302881033E-01 + Electron localization function (ELF): 0.8609044518E-02 + Localized orbital locator (LOL): 0.8536206758E-01 + Local information entropy: 0.2430876026E-03 + Reduced density gradient (RDG): 0.3755881567E-15 + Reduced density gradient with promolecular approximation: 0.9704940542E-01 + Sign(lambda2)*rho: 0.6275257660E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1226748753E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1426216561E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6493704848E-03 + Wavefunction value for orbital 1 : -0.4251351845E-04 + Average local ionization energy (ALIE): 0.4590919889E+00 + Delta-g (under promolecular approximation): 0.2156854313E-01 + Delta-g (under Hirshfeld partition): 0.1197305646E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4798549052E+02 + ESP from electrons: -0.4218629668E+02 + Total ESP: 0.5799193833E+01 a.u. ( 0.1578041E+03 eV, 0.3639052E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.2168404345E-18 0.1897353802E-17 + Norm of gradient is: 0.2439454888E-17 + + Components of Laplacian in x/y/z are: + 0.2426545823E-01 0.1061415327E-02 0.7701936776E-02 + Total: 0.3302881033E-01 + + Hessian matrix: + 0.2426545823E-01 0.1195989332E-01 0.7548556304E-02 + 0.1195989332E-01 0.1061415327E-02 0.6659986106E-02 + 0.7548556304E-02 0.6659986106E-02 0.7701936776E-02 + Eigenvalues of Hessian: -0.5012069281E-02 0.5068125891E-02 0.3297275372E-01 + Eigenvectors(columns) of Hessian: + 0.2929634577E+00 0.4418211899E+00 0.8479188927E+00 + -0.9073832355E+00 -0.1510588571E+00 0.3922204553E+00 + 0.3013769671E+00 -0.8842936491E+00 0.3566464157E+00 + Determinant of Hessian: -0.8375672326E-06 + Ellipticity of electron density: -1.988939 + eta index: 0.152006 + + ---------------- CP 36, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 55(H ) + Position (Bohr): -0.922167321467 -0.446521083247 5.790385059327 + Position (Angstrom): -0.487989931160 -0.236288781442 3.064139815749 + Density of all electrons: 0.2139607490E-01 + Density of Alpha electrons: 0.1069803745E-01 + Density of Beta electrons: 0.1069803745E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1029155235E-01 + G(r) in X,Y,Z: 0.6913301977E-02 0.4704288845E-03 0.2907821488E-02 + Hamiltonian kinetic energy K(r): 0.6870124705E-03 + Potential energy density V(r): -0.1097856482E-01 + Energy density E(r) or H(r): -0.6870124705E-03 + Laplacian of electron density: 0.3841815952E-01 + Electron localization function (ELF): 0.1744006843E+00 + Localized orbital locator (LOL): 0.3150950206E+00 + Local information entropy: 0.7337418492E-03 + Reduced density gradient (RDG): 0.3362527184E-15 + Reduced density gradient with promolecular approximation: 0.4849251315E+00 + Sign(lambda2)*rho: -0.2139607490E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2600736570E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3383757807E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5199058051E-03 + Wavefunction value for orbital 1 : 0.7210145416E-04 + Average local ionization energy (ALIE): 0.3652487104E+00 + Delta-g (under promolecular approximation): 0.3268286348E-01 + Delta-g (under Hirshfeld partition): 0.3659774080E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4252910830E+02 + ESP from electrons: -0.3818750656E+02 + Total ESP: 0.4341601737E+01 a.u. ( 0.1181410E+03 eV, 0.2724399E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-17 0.3903127821E-17 -0.1105886216E-16 + Norm of gradient is: 0.1185504553E-16 + + Components of Laplacian in x/y/z are: + 0.5437332140E-01 -0.2017066154E-01 0.4215499655E-02 + Total: 0.3841815952E-01 + + Hessian matrix: + 0.5437332140E-01 0.1018226580E-01 -0.4197963535E-01 + 0.1018226580E-01 -0.2017066154E-01 -0.5369201646E-02 + -0.4197963535E-01 -0.5369201646E-02 0.4215499655E-02 + Eigenvalues of Hessian: -0.2156228795E-01 -0.1954218030E-01 0.7952262777E-01 + Eigenvectors(columns) of Hessian: + -0.1857383357E+00 0.4676162845E+00 -0.8641968995E+00 + 0.9776140789E+00 0.1764251538E+00 -0.1146511138E+00 + -0.9885334311E-01 0.8661461629E+00 0.4899171777E+00 + Determinant of Hessian: 0.3350877720E-04 + Ellipticity of electron density: 0.103372 + eta index: 0.271147 + + ---------------- CP 37, Type (3,+1) ---------------- + Position (Bohr): 6.525190573569 -4.329673533258 -5.253463200793 + Position (Angstrom): 3.452982148332 -2.291164564450 -2.780013004177 + Density of all electrons: 0.1082517447E-01 + Density of Alpha electrons: 0.5412587234E-02 + Density of Beta electrons: 0.5412587234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1202543956E-01 + G(r) in X,Y,Z: 0.1877341922E-02 0.6361432773E-02 0.3786664860E-02 + Hamiltonian kinetic energy K(r): -0.4524909960E-02 + Potential energy density V(r): -0.7500529596E-02 + Energy density E(r) or H(r): 0.4524909960E-02 + Laplacian of electron density: 0.6620139806E-01 + Electron localization function (ELF): 0.1571984792E-01 + Localized orbital locator (LOL): 0.1122798630E+00 + Local information entropy: 0.3979538775E-03 + Reduced density gradient (RDG): 0.7277490216E-15 + Reduced density gradient with promolecular approximation: 0.1876031781E+00 + Sign(lambda2)*rho: 0.1082517447E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2811478145E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7437647449E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5586632406E-03 + Wavefunction value for orbital 1 : -0.6446313940E-06 + Average local ionization energy (ALIE): 0.5665927133E+00 + Delta-g (under promolecular approximation): 0.3617184006E-01 + Delta-g (under Hirshfeld partition): 0.2118769598E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742465934E+02 + ESP from electrons: -0.3418060472E+02 + Total ESP: 0.3244054619E+01 a.u. ( 0.8827522E+02 eV, 0.2035677E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.1214306433E-16 -0.1734723476E-17 + Norm of gradient is: 0.1235990477E-16 + + Components of Laplacian in x/y/z are: + 0.1840245088E-02 0.4429652974E-01 0.2006462323E-01 + Total: 0.6620139806E-01 + + Hessian matrix: + 0.1840245088E-02 0.4935134267E-02 -0.1657288612E-01 + 0.4935134267E-02 0.4429652974E-01 -0.2398353741E-01 + -0.1657288612E-01 -0.2398353741E-01 0.2006462323E-01 + Eigenvalues of Hessian: -0.9535619426E-02 0.1380988711E-01 0.6192713038E-01 + Eigenvectors(columns) of Hessian: + -0.7812363015E+00 -0.5850726507E+00 -0.2176231484E+00 + -0.1928819771E+00 0.5578130365E+00 -0.8072429369E+00 + -0.5936887941E+00 0.5886719033E+00 0.5486337631E+00 + Determinant of Hessian: -0.8154925424E-05 + Ellipticity of electron density: -1.690492 + eta index: 0.153981 + + ---------------- CP 38, Type (3,-1) ---------------- + Connected atoms: 48(N ) -- 49(N ) + Position (Bohr): -1.194469036627 -2.794522901841 -4.775572260628 + Position (Angstrom): -0.632085793312 -1.478797835001 -2.527124009345 + Density of all electrons: 0.5246096484E+00 + Density of Alpha electrons: 0.2623048242E+00 + Density of Beta electrons: 0.2623048242E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4774784348E+00 + G(r) in X,Y,Z: 0.2248700292E+00 0.1591872069E+00 0.9342119869E-01 + Hamiltonian kinetic energy K(r): 0.7920434331E+00 + Potential energy density V(r): -0.1269521868E+01 + Energy density E(r) or H(r): -0.7920434331E+00 + Laplacian of electron density: -0.1258259993E+01 + Electron localization function (ELF): 0.8080793755E+00 + Localized orbital locator (LOL): 0.6723449507E+00 + Local information entropy: 0.1190921245E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5246096484E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4174609638E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1639675803E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1768883893E-01 + Wavefunction value for orbital 1 : -0.4236247839E-06 + Average local ionization energy (ALIE): 0.8389542250E+00 + Delta-g (under promolecular approximation): 0.7828316870E+00 + Delta-g (under Hirshfeld partition): 0.1047029471E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166150738E+02 + ESP from electrons: -0.4473993022E+02 + Total ESP: 0.6921577157E+01 a.u. ( 0.1883457E+03 eV, 0.4343359E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1804112415E-15 -0.8604228441E-15 -0.1092875790E-14 + Norm of gradient is: 0.1402588029E-14 + + Components of Laplacian in x/y/z are: + -0.1015130568E+01 -0.3914603183E+00 0.1483308933E+00 + Total: -0.1258259993E+01 + + Hessian matrix: + -0.1015130568E+01 -0.1115772924E+00 -0.1589165667E+00 + -0.1115772924E+00 -0.3914603183E+00 0.8350596058E+00 + -0.1589165667E+00 0.8350596058E+00 0.1483308933E+00 + Eigenvalues of Hessian: -0.1036449597E+01 -0.9988699039E+00 0.7770595076E+00 + Eigenvectors(columns) of Hessian: + -0.9903798036E+00 0.8688261849E-01 -0.1076998389E+00 + 0.7559117982E-02 0.8111215414E+00 0.5848287825E+00 + -0.1381691153E+00 -0.5783884990E+00 0.8039751488E+00 + Determinant of Hessian: 0.8044728531E+00 + Ellipticity of electron density: 0.037622 + eta index: 1.333810 + + ---------------- CP 39, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 55(H ) + Position (Bohr): 0.611047480162 -0.268858585840 4.919788850429 + Position (Angstrom): 0.323352401281 -0.142273836582 2.603440142102 + Density of all electrons: 0.3379399788E+00 + Density of Alpha electrons: 0.1689699894E+00 + Density of Beta electrons: 0.1689699894E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6971594965E-01 + G(r) in X,Y,Z: 0.2316338120E-01 0.2163216004E-01 0.2492040841E-01 + Hamiltonian kinetic energy K(r): 0.6308714700E+00 + Potential energy density V(r): -0.7005874197E+00 + Energy density E(r) or H(r): -0.6308714700E+00 + Laplacian of electron density: -0.2244622082E+01 + Electron localization function (ELF): 0.9785334557E+00 + Localized orbital locator (LOL): 0.8710105078E+00 + Local information entropy: 0.8210089968E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3379399788E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2172662448E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1302758960E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3597700660E-01 + Wavefunction value for orbital 1 : -0.4814339925E-05 + Average local ionization energy (ALIE): 0.5988519775E+00 + Delta-g (under promolecular approximation): 0.4968358535E+00 + Delta-g (under Hirshfeld partition): 0.7486396211E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4847551014E+02 + ESP from electrons: -0.4135221251E+02 + Total ESP: 0.7123297629E+01 a.u. ( 0.1938348E+03 eV, 0.4469940E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3122502257E-16 -0.2428612866E-16 0.5551115123E-16 + Norm of gradient is: 0.6816381731E-16 + + Components of Laplacian in x/y/z are: + 0.8717087065E-01 -0.1728541989E+01 -0.6032509627E+00 + Total: -0.2244622082E+01 + + Hessian matrix: + 0.8717087065E-01 -0.4268239711E+00 -0.1498210295E+01 + -0.4268239711E+00 -0.1728541989E+01 0.3346901922E+00 + -0.1498210295E+01 0.3346901922E+00 -0.6032509627E+00 + Eigenvalues of Hessian: -0.1823871588E+01 -0.1794989627E+01 0.1374239133E+01 + Eigenvectors(columns) of Hessian: + -0.2168564163E+00 0.5988812557E+00 -0.7709179829E+00 + -0.9762023611E+00 -0.1318248455E+00 0.1721951226E+00 + 0.1498287281E-02 0.7899135723E+00 0.6132163594E+00 + Determinant of Hessian: 0.4499026101E+01 + Ellipticity of electron density: 0.016090 + eta index: 1.327186 + + ---------------- CP 40, Type (3,-1) ---------------- + Position (Bohr): -1.424949448024 -1.163043827882 0.429367455164 + Position (Angstrom): -0.754050774583 -0.615456288997 0.227211472376 + Density of all electrons: 0.3797180360E-01 + Density of Alpha electrons: 0.1898590180E-01 + Density of Beta electrons: 0.1898590180E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3645980037E-01 + G(r) in X,Y,Z: 0.1664479592E-01 0.1294164317E-01 0.6873361280E-02 + Hamiltonian kinetic energy K(r): -0.2144135479E-02 + Potential energy density V(r): -0.3431566489E-01 + Energy density E(r) or H(r): 0.2144135479E-02 + Laplacian of electron density: 0.1544157434E+00 + Electron localization function (ELF): 0.1023839259E+00 + Localized orbital locator (LOL): 0.2525171639E+00 + Local information entropy: 0.1223257838E-02 + Reduced density gradient (RDG): 0.1614154163E-14 + Reduced density gradient with promolecular approximation: 0.2094566129E+00 + Sign(lambda2)*rho: -0.3797180360E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3231391240E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4163075754E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6505777667E-02 + Wavefunction value for orbital 1 : -0.5308851865E-05 + Average local ionization energy (ALIE): 0.5645842178E+00 + Delta-g (under promolecular approximation): 0.7454960448E-01 + Delta-g (under Hirshfeld partition): 0.8744432881E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6055245710E+02 + ESP from electrons: -0.4946542342E+02 + Total ESP: 0.1108703368E+02 a.u. ( 0.3016935E+03 eV, 0.6957225E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8847089727E-16 -0.7112366252E-16 0.4857225733E-16 + Norm of gradient is: 0.1234703981E-15 + + Components of Laplacian in x/y/z are: + 0.9818227460E-01 0.5620386053E-01 0.2960828034E-04 + Total: 0.1544157434E+00 + + Hessian matrix: + 0.9818227460E-01 0.1180722579E+00 -0.8300071023E-01 + 0.1180722579E+00 0.5620386053E-01 -0.7301041945E-01 + -0.8300071023E-01 -0.7301041945E-01 0.2960828034E-04 + Eigenvalues of Hessian: -0.5027106823E-01 -0.4195576745E-01 0.2466425791E+00 + Eigenvectors(columns) of Hessian: + 0.1011083858E+00 -0.7098598181E+00 -0.6970481568E+00 + 0.4839267204E+00 0.6472573080E+00 -0.5889591722E+00 + 0.8692479644E+00 -0.2777715173E+00 0.4089632753E+00 + Determinant of Hessian: 0.5202089699E-03 + Ellipticity of electron density: 0.198192 + eta index: 0.203822 + + ---------------- CP 41, Type (3,-1) ---------------- + Position (Bohr): 1.820953559613 -1.674096741036 -0.686511478534 + Position (Angstrom): 0.963607125860 -0.885893844203 -0.363286229463 + Density of all electrons: 0.5197109593E-01 + Density of Alpha electrons: 0.2598554797E-01 + Density of Beta electrons: 0.2598554797E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4649433911E-01 + G(r) in X,Y,Z: 0.1595319259E-01 0.2562640997E-01 0.4914736558E-02 + Hamiltonian kinetic energy K(r): 0.2293857786E-02 + Potential energy density V(r): -0.4878819690E-01 + Energy density E(r) or H(r): -0.2293857786E-02 + Laplacian of electron density: 0.1768019253E+00 + Electron localization function (ELF): 0.1664513830E+00 + Localized orbital locator (LOL): 0.3088973549E+00 + Local information entropy: 0.1615146502E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2628074009E+00 + Sign(lambda2)*rho: -0.5197109593E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4553728499E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4106686415E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5480775397E-02 + Wavefunction value for orbital 1 : -0.2382230641E-05 + Average local ionization energy (ALIE): 0.5735375878E+00 + Delta-g (under promolecular approximation): 0.7572119570E-01 + Delta-g (under Hirshfeld partition): 0.1141683541E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6252983586E+02 + ESP from electrons: -0.5076771347E+02 + Total ESP: 0.1176212239E+02 a.u. ( 0.3200636E+03 eV, 0.7380849E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1344410694E-16 0.2081668171E-16 -0.2168404345E-17 + Norm of gradient is: 0.2487529349E-16 + + Components of Laplacian in x/y/z are: + 0.6142438702E-01 0.1749116927E+00 -0.5953415439E-01 + Total: 0.1768019253E+00 + + Hessian matrix: + 0.6142438702E-01 -0.1624588135E+00 -0.1870807765E-02 + -0.1624588135E+00 0.1749116927E+00 0.5965528049E-02 + -0.1870807765E-02 0.5965528049E-02 -0.5953415439E-01 + Eigenvalues of Hessian: -0.6022427640E-01 -0.5332636574E-01 0.2903525674E+00 + Eigenvectors(columns) of Hessian: + 0.2288822812E+00 0.7827337035E+00 -0.5787407458E+00 + 0.1823977063E+00 0.5495095864E+00 0.8153344658E+00 + -0.9562133538E+00 0.2921765971E+00 0.1699582446E-01 + Determinant of Hessian: 0.9324794041E-03 + Ellipticity of electron density: 0.129353 + eta index: 0.207418 + + ---------------- CP 42, Type (3,-1) ---------------- + Connected atoms: 7(C ) -- 8(C ) + Position (Bohr): 4.850555339220 -2.780608483369 -3.619764021909 + Position (Angstrom): 2.566803345739 -1.471434641843 -1.915496629241 + Density of all electrons: 0.2995728271E+00 + Density of Alpha electrons: 0.1497864135E+00 + Density of Beta electrons: 0.1497864135E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7850543538E-01 + G(r) in X,Y,Z: 0.3748339313E-01 0.1474289580E-01 0.2627914645E-01 + Hamiltonian kinetic energy K(r): 0.2748540324E+00 + Potential energy density V(r): -0.3533594678E+00 + Energy density E(r) or H(r): -0.2748540324E+00 + Laplacian of electron density: -0.7853943880E+00 + Electron localization function (ELF): 0.9600904350E+00 + Localized orbital locator (LOL): 0.8306629633E+00 + Local information entropy: 0.7408781819E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2995728271E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2088389811E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3536992515E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9383624014E-02 + Wavefunction value for orbital 1 : -0.4921938217E-06 + Average local ionization energy (ALIE): 0.5667729224E+00 + Delta-g (under promolecular approximation): 0.3788564103E+00 + Delta-g (under Hirshfeld partition): 0.5465469895E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4938703195E+02 + ESP from electrons: -0.4395285867E+02 + Total ESP: 0.5434173274E+01 a.u. ( 0.1478714E+03 eV, 0.3409998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8500145032E-16 0.1214306433E-16 -0.3642919300E-16 + Norm of gradient is: 0.9327264696E-16 + + Components of Laplacian in x/y/z are: + -0.5357913034E+00 0.1501981903E-01 -0.2646229037E+00 + Total: -0.7853943880E+00 + + Hessian matrix: + -0.5357913034E+00 0.1564817078E+00 -0.6916047582E-01 + 0.1564817078E+00 0.1501981903E-01 -0.4392048859E+00 + -0.6916047582E-01 -0.4392048859E+00 -0.2646229037E+00 + Eigenvalues of Hessian: -0.6134049165E+00 -0.5390999511E+00 0.3671104796E+00 + Eigenvectors(columns) of Hessian: + 0.6006142880E+00 -0.7784809739E+00 -0.1822905654E+00 + -0.5530829518E+00 -0.2398908743E+00 -0.7978418495E+00 + -0.5773748570E+00 -0.5800170184E+00 0.5746464416E+00 + Determinant of Hessian: 0.1213985018E+00 + Ellipticity of electron density: 0.137832 + eta index: 1.670900 + + ---------------- CP 43, Type (3,-1) ---------------- + Connected atoms: 26(O ) -- 36(S ) + Position (Bohr): -2.626020754917 0.911968953376 4.389648820102 + Position (Angstrom): -1.389630338861 0.482593187178 2.322902119465 + Density of all electrons: 0.8052391967E-02 + Density of Alpha electrons: 0.4026195983E-02 + Density of Beta electrons: 0.4026195983E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5417178495E-02 + G(r) in X,Y,Z: 0.7028756567E-03 0.1859615751E-02 0.2854687087E-02 + Hamiltonian kinetic energy K(r): -0.3820043667E-03 + Potential energy density V(r): -0.5035174128E-02 + Energy density E(r) or H(r): 0.3820043667E-03 + Laplacian of electron density: 0.2319673145E-01 + Electron localization function (ELF): 0.2845773645E-01 + Localized orbital locator (LOL): 0.1463665143E+00 + Local information entropy: 0.3046542840E-03 + Reduced density gradient (RDG): 0.1223416677E-14 + Reduced density gradient with promolecular approximation: 0.1161816498E+00 + Sign(lambda2)*rho: -0.8052391967E-02 + Sign(lambda2)*rho with promolecular approximation: -0.7182691082E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2464937625E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3552725701E-03 + Wavefunction value for orbital 1 : 0.9671456736E-04 + Average local ionization energy (ALIE): 0.3391789905E+00 + Delta-g (under promolecular approximation): 0.1514243339E-01 + Delta-g (under Hirshfeld partition): 0.1633745618E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4438166241E+02 + ESP from electrons: -0.3967566510E+02 + Total ESP: 0.4705997315E+01 a.u. ( 0.1280567E+03 eV, 0.2953060E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1355252716E-17 0.7697835425E-17 -0.9649399335E-17 + Norm of gradient is: 0.1241790190E-16 + + Components of Laplacian in x/y/z are: + -0.2598546577E-02 0.8629504170E-02 0.1716577385E-01 + Total: 0.2319673145E-01 + + Hessian matrix: + -0.2598546577E-02 0.5006125044E-02 -0.6154581914E-02 + 0.5006125044E-02 0.8629504170E-02 -0.1732026729E-01 + -0.6154581914E-02 -0.1732026729E-01 0.1716577385E-01 + Eigenvalues of Hessian: -0.4974929126E-02 -0.4355659352E-02 0.3252731993E-01 + Eigenvectors(columns) of Hessian: + -0.2292036806E+00 0.9481262615E+00 -0.2202776999E+00 + 0.7965623201E+00 0.5264121629E-01 -0.6022602199E+00 + 0.5594230447E+00 0.3135051747E+00 0.7673072152E+00 + Determinant of Hessian: 0.7048376368E-06 + Ellipticity of electron density: 0.142176 + eta index: 0.152946 + + ---------------- CP 44, Type (3,-1) ---------------- + Position (Bohr): 1.037646309577 -0.160691480040 1.865832110381 + Position (Angstrom): 0.549098780006 -0.085034269224 0.987355832185 + Density of all electrons: 0.3358310517E-01 + Density of Alpha electrons: 0.1679155259E-01 + Density of Beta electrons: 0.1679155259E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2878299175E-01 + G(r) in X,Y,Z: 0.4695755539E-02 0.3997117861E-02 0.2009011835E-01 + Hamiltonian kinetic energy K(r): -0.8848727638E-03 + Potential energy density V(r): -0.2789811899E-01 + Energy density E(r) or H(r): 0.8848727638E-03 + Laplacian of electron density: 0.1186714581E+00 + Electron localization function (ELF): 0.1083496857E+00 + Localized orbital locator (LOL): 0.2585520885E+00 + Local information entropy: 0.1096820933E-02 + Reduced density gradient (RDG): 0.3250805551E-15 + Reduced density gradient with promolecular approximation: 0.1731074464E+00 + Sign(lambda2)*rho: -0.3358310517E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2913617132E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9109359064E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4410833768E-02 + Wavefunction value for orbital 1 : -0.2724566469E-05 + Average local ionization energy (ALIE): 0.5347462400E+00 + Delta-g (under promolecular approximation): 0.6286163158E-01 + Delta-g (under Hirshfeld partition): 0.7402725198E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5999783202E+02 + ESP from electrons: -0.4922055693E+02 + Total ESP: 0.1077727508E+02 a.u. ( 0.2932646E+03 eV, 0.6762848E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-18 0.0000000000E+00 -0.1647987302E-16 + Norm of gradient is: 0.1650268255E-16 + + Components of Laplacian in x/y/z are: + -0.1640209180E-01 -0.2567644524E-01 0.1607499951E+00 + Total: 0.1186714581E+00 + + Hessian matrix: + -0.1640209180E-01 -0.1416713526E-01 0.6494575199E-01 + -0.1416713526E-01 -0.2567644524E-01 -0.4081890575E-01 + 0.6494575199E-01 -0.4081890575E-01 0.1607499951E+00 + Eigenvalues of Hessian: -0.3782126314E-01 -0.3414384921E-01 0.1906365704E+00 + Eigenvectors(columns) of Hessian: + 0.9419519963E+00 0.1388572404E+00 0.3056879184E+00 + 0.2049258641E+00 -0.9589831533E+00 -0.1958486707E+00 + -0.2659545580E+00 -0.2471234072E+00 0.9317715357E+00 + Determinant of Hessian: 0.2461811098E-03 + Ellipticity of electron density: 0.107704 + eta index: 0.198395 + + ---------------- CP 45, Type (3,-1) ---------------- + Position (Bohr): -0.453222962839 -1.060982472046 -2.452875680490 + Position (Angstrom): -0.239835263392 -0.561447745374 -1.298005911293 + Density of all electrons: 0.5757430845E-01 + Density of Alpha electrons: 0.2878715422E-01 + Density of Beta electrons: 0.2878715422E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778462105E-01 + G(r) in X,Y,Z: 0.1097784111E-01 0.1870437958E-01 0.2810240036E-01 + Hamiltonian kinetic energy K(r): 0.3734435025E-02 + Potential energy density V(r): -0.6151905608E-01 + Energy density E(r) or H(r): -0.3734435025E-02 + Laplacian of electron density: 0.2162007441E+00 + Electron localization function (ELF): 0.1538923577E+00 + Localized orbital locator (LOL): 0.2990085417E+00 + Local information entropy: 0.1767923382E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1991851660E+00 + Sign(lambda2)*rho: -0.5757430845E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5203961768E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1420635610E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6347048116E-02 + Wavefunction value for orbital 1 : 0.1815453159E-05 + Average local ionization energy (ALIE): 0.5828807978E+00 + Delta-g (under promolecular approximation): 0.9858978018E-01 + Delta-g (under Hirshfeld partition): 0.1334273086E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6199725149E+02 + ESP from electrons: -0.5005322264E+02 + Total ESP: 0.1194402885E+02 a.u. ( 0.3250136E+03 eV, 0.7494998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-17 0.3122502257E-16 -0.5204170428E-17 + Norm of gradient is: 0.3184528986E-16 + + Components of Laplacian in x/y/z are: + -0.1200524168E-01 0.6364295036E-01 0.1645630354E+00 + Total: 0.2162007441E+00 + + Hessian matrix: + -0.1200524168E-01 0.8385799344E-01 0.1055570666E+00 + 0.8385799344E-01 0.6364295036E-01 0.1727268571E+00 + 0.1055570666E+00 0.1727268571E+00 0.1645630354E+00 + Eigenvalues of Hessian: -0.6820136776E-01 -0.6053015220E-01 0.3449322641E+00 + Eigenvectors(columns) of Hessian: + 0.5191300747E+00 0.7782848064E+00 0.3532374919E+00 + -0.7820199457E+00 0.2657513789E+00 0.5637561610E+00 + 0.3448895041E+00 -0.5689015422E+00 0.7465937752E+00 + Determinant of Hessian: 0.1423962884E-02 + Ellipticity of electron density: 0.126734 + eta index: 0.197724 + + ---------------- CP 46, Type (3,+1) ---------------- + Position (Bohr): 3.212643453623 -1.317559585665 -2.111382688123 + Position (Angstrom): 1.700057702414 -0.697222506740 -1.117295602050 + Density of all electrons: 0.1789858065E-01 + Density of Alpha electrons: 0.8949290323E-02 + Density of Beta electrons: 0.8949290323E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1758502371E-01 + G(r) in X,Y,Z: 0.2900724636E-02 0.8800155656E-02 0.5884143419E-02 + Hamiltonian kinetic energy K(r): -0.3652389984E-02 + Potential energy density V(r): -0.1393263373E-01 + Energy density E(r) or H(r): 0.3652389984E-02 + Laplacian of electron density: 0.8494965478E-01 + Electron localization function (ELF): 0.3840702954E-01 + Localized orbital locator (LOL): 0.1666432016E+00 + Local information entropy: 0.6253760659E-03 + Reduced density gradient (RDG): 0.6724114946E-15 + Reduced density gradient with promolecular approximation: 0.2794619085E+00 + Sign(lambda2)*rho: 0.1789858065E-01 + Sign(lambda2)*rho with promolecular approximation: 0.3037020634E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5171514078E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1663461499E-02 + Wavefunction value for orbital 1 : 0.5495825758E-05 + Average local ionization energy (ALIE): 0.5060251041E+00 + Delta-g (under promolecular approximation): 0.3859689313E-01 + Delta-g (under Hirshfeld partition): 0.3524877404E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5502757031E+02 + ESP from electrons: -0.4705044205E+02 + Total ESP: 0.7977128261E+01 a.u. ( 0.2170687E+03 eV, 0.5005728E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1170938346E-16 -0.6396792818E-17 -0.1496198998E-16 + Norm of gradient is: 0.2004718842E-16 + + Components of Laplacian in x/y/z are: + -0.8059379268E-04 0.5680357081E-01 0.2822667777E-01 + Total: 0.8494965478E-01 + + Hessian matrix: + -0.8059379268E-04 0.4539186491E-02 -0.1819940163E-01 + 0.4539186491E-02 0.5680357081E-01 -0.4138975700E-01 + -0.1819940163E-01 -0.4138975700E-01 0.2822667777E-01 + Eigenvalues of Hessian: -0.1388415148E-01 0.1019678053E-01 0.8863702574E-01 + Eigenvectors(columns) of Hessian: + -0.7154223575E+00 -0.6797517627E+00 -0.1615809132E+00 + -0.3182581834E+00 0.5229217512E+00 -0.7907367266E+00 + -0.6219988578E+00 0.5142862852E+00 0.5904464732E+00 + Determinant of Hessian: -0.1254866686E-04 + Ellipticity of electron density: -2.361621 + eta index: 0.156641 + + ---------------- CP 47, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 18(H ) + Position (Bohr): 7.368414438341 -2.840192505366 -6.805564743998 + Position (Angstrom): 3.899197001259 -1.502965148417 -3.601349769849 + Density of all electrons: 0.2853137289E+00 + Density of Alpha electrons: 0.1426568645E+00 + Density of Beta electrons: 0.1426568645E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4157841512E-01 + G(r) in X,Y,Z: 0.1609919836E-01 0.7119823545E-02 0.1835939321E-01 + Hamiltonian kinetic energy K(r): 0.3111667357E+00 + Potential energy density V(r): -0.3527451508E+00 + Energy density E(r) or H(r): -0.3111667357E+00 + Laplacian of electron density: -0.1078353282E+01 + Electron localization function (ELF): 0.9864643210E+00 + Localized orbital locator (LOL): 0.8951667963E+00 + Local information entropy: 0.7106551735E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2853137289E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1850147412E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3213469916E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8231604677E-02 + Wavefunction value for orbital 1 : -0.6443464019E-06 + Average local ionization energy (ALIE): 0.4928576312E+00 + Delta-g (under promolecular approximation): 0.2897888314E+00 + Delta-g (under Hirshfeld partition): 0.5140993466E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3745868029E+02 + ESP from electrons: -0.3369000854E+02 + Total ESP: 0.3768671754E+01 a.u. ( 0.1025508E+03 eV, 0.2364879E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2081668171E-16 0.1353084311E-15 -0.4857225733E-16 + Norm of gradient is: 0.1452617291E-15 + + Components of Laplacian in x/y/z are: + -0.4938376879E+00 0.6495443616E-01 -0.6494700304E+00 + Total: -0.1078353282E+01 + + Hessian matrix: + -0.4938376879E+00 -0.4190268572E+00 -0.1229153011E+00 + -0.4190268572E+00 0.6495443616E-01 0.2365192870E+00 + -0.1229153011E+00 0.2365192870E+00 -0.6494700304E+00 + Eigenvalues of Hessian: -0.7222153551E+00 -0.7157305827E+00 0.3595926556E+00 + Eigenvectors(columns) of Hessian: + -0.4340294079E+00 -0.7772595986E+00 -0.4555063002E+00 + -0.4632120811E+00 -0.2411229988E+00 0.8528154944E+00 + 0.7726920739E+00 -0.5811430253E+00 0.2553815638E+00 + Determinant of Hessian: 0.1858776210E+00 + Ellipticity of electron density: 0.009060 + eta index: 2.008426 + + ---------------- CP 48, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 56(H ) + Position (Bohr): 2.350927122721 0.791194915644 3.675500701883 + Position (Angstrom): 1.244057057838 0.418682318741 1.944991210094 + Density of all electrons: 0.3399523296E+00 + Density of Alpha electrons: 0.1699761648E+00 + Density of Beta electrons: 0.1699761648E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7196491581E-01 + G(r) in X,Y,Z: 0.2350355654E-01 0.2252066111E-01 0.2594069816E-01 + Hamiltonian kinetic energy K(r): 0.5941880539E+00 + Potential energy density V(r): -0.6661529697E+00 + Energy density E(r) or H(r): -0.5941880539E+00 + Laplacian of electron density: -0.2088892552E+01 + Electron localization function (ELF): 0.9775960537E+00 + Localized orbital locator (LOL): 0.8685351641E+00 + Local information entropy: 0.8251666276E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3399523296E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2153250256E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2681716877E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3748786440E-01 + Wavefunction value for orbital 1 : -0.2897279694E-04 + Average local ionization energy (ALIE): 0.6055614598E+00 + Delta-g (under promolecular approximation): 0.5050936841E+00 + Delta-g (under Hirshfeld partition): 0.7614168436E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5063103098E+02 + ESP from electrons: -0.4273980647E+02 + Total ESP: 0.7891224513E+01 a.u. ( 0.2147311E+03 eV, 0.4951822E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1457167720E-15 -0.2949029909E-15 -0.2983724379E-15 + Norm of gradient is: 0.4441027622E-15 + + Components of Laplacian in x/y/z are: + -0.1252117068E+01 0.7471335850E+00 -0.1583909070E+01 + Total: -0.2088892552E+01 + + Hessian matrix: + -0.1252117068E+01 0.1116708068E+01 -0.2663404536E+00 + 0.1116708068E+01 0.7471335850E+00 -0.6360391185E+00 + -0.2663404536E+00 -0.6360391185E+00 -0.1583909070E+01 + Eigenvalues of Hessian: -0.1763581665E+01 -0.1730564819E+01 0.1405253932E+01 + Eigenvectors(columns) of Hessian: + 0.6671036897E+00 0.6306440642E+00 -0.3965611321E+00 + -0.4475761696E+00 -0.8624559719E-01 -0.8900771143E+00 + -0.5955235005E+00 0.7712650395E+00 0.2247264985E+00 + Determinant of Hessian: 0.4288824302E+01 + Ellipticity of electron density: 0.019079 + eta index: 1.254991 + + ---------------- CP 49, Type (3,-1) ---------------- + Connected atoms: 34(H ) -- 36(S ) + Position (Bohr): -4.631820291592 2.433870587524 5.608122268431 + Position (Angstrom): -2.451053743309 1.287948849205 2.967690500412 + Density of all electrons: 0.3218392989E-02 + Density of Alpha electrons: 0.1609196494E-02 + Density of Beta electrons: 0.1609196494E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2230474945E-02 + G(r) in X,Y,Z: 0.2346215525E-03 0.1588636131E-02 0.4072172611E-03 + Hamiltonian kinetic energy K(r): -0.6219833496E-03 + Potential energy density V(r): -0.1608491595E-02 + Energy density E(r) or H(r): 0.6219833496E-03 + Laplacian of electron density: 0.1140983318E-01 + Electron localization function (ELF): 0.8018457457E-02 + Localized orbital locator (LOL): 0.8282974476E-01 + Local information entropy: 0.1324587237E-03 + Reduced density gradient (RDG): 0.2150675005E-14 + Reduced density gradient with promolecular approximation: 0.6693043173E+00 + Sign(lambda2)*rho: -0.3218392989E-02 + Sign(lambda2)*rho with promolecular approximation: -0.5375314592E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1704866940E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1183792181E-03 + Wavefunction value for orbital 1 : 0.7668895213E-04 + Average local ionization energy (ALIE): 0.3669071007E+00 + Delta-g (under promolecular approximation): 0.7645033208E-02 + Delta-g (under Hirshfeld partition): 0.5920301064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3624611558E+02 + ESP from electrons: -0.3287905005E+02 + Total ESP: 0.3367065536E+01 a.u. ( 0.9162251E+02 eV, 0.2112867E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1165517335E-17 0.5421010862E-17 -0.2154851818E-17 + Norm of gradient is: 0.5948880213E-17 + + Components of Laplacian in x/y/z are: + -0.7920192997E-03 0.1154152406E-01 0.6603284137E-03 + Total: 0.1140983318E-01 + + Hessian matrix: + -0.7920192997E-03 -0.3783564685E-02 0.1362819803E-02 + -0.3783564685E-02 0.1154152406E-01 -0.5918324299E-02 + 0.1362819803E-02 -0.5918324299E-02 0.6603284137E-03 + Eigenvalues of Hessian: -0.2143710015E-02 -0.1596511834E-02 0.1515005503E-01 + Eigenvectors(columns) of Hessian: + 0.5947495142E+00 0.7659475491E+00 -0.2441257204E+00 + 0.4519488304E+00 -0.6743094562E-01 0.8894916089E+00 + 0.6648422896E+00 -0.6393570360E+00 -0.3862736211E+00 + Determinant of Hessian: 0.5185043322E-07 + Ellipticity of electron density: 0.342746 + eta index: 0.141498 + + ---------------- CP 50, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 9(C ) + Position (Bohr): 5.958754705519 -1.728321981211 -5.454625569686 + Position (Angstrom): 3.153237195521 -0.914588605560 -2.886463545486 + Density of all electrons: 0.2932606941E+00 + Density of Alpha electrons: 0.1466303470E+00 + Density of Beta electrons: 0.1466303470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9036994430E-01 + G(r) in X,Y,Z: 0.3324758680E-01 0.3468115032E-01 0.2244120718E-01 + Hamiltonian kinetic energy K(r): 0.2656558921E+00 + Potential energy density V(r): -0.3560258364E+00 + Energy density E(r) or H(r): -0.2656558921E+00 + Laplacian of electron density: -0.7011437912E+00 + Electron localization function (ELF): 0.9441687856E+00 + Localized orbital locator (LOL): 0.8044112762E+00 + Local information entropy: 0.7275302879E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2932606941E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091786161E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9222500140E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6753922912E-02 + Wavefunction value for orbital 1 : 0.2196173106E-06 + Average local ionization energy (ALIE): 0.5587594615E+00 + Delta-g (under promolecular approximation): 0.3714522146E+00 + Delta-g (under Hirshfeld partition): 0.5344145562E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4512447119E+02 + ESP from electrons: -0.4056381729E+02 + Total ESP: 0.4560653903E+01 a.u. ( 0.1241017E+03 eV, 0.2861856E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3642919300E-16 -0.2775557562E-16 0.1387778781E-16 + Norm of gradient is: 0.4785447810E-16 + + Components of Laplacian in x/y/z are: + -0.1541914633E+00 -0.5733878438E+00 0.2643551593E-01 + Total: -0.7011437912E+00 + + Hessian matrix: + -0.1541914633E+00 0.7900264291E-02 -0.4168661763E+00 + 0.7900264291E-02 -0.5733878438E+00 0.2409242709E-01 + -0.4168661763E+00 0.2409242709E-01 0.2643551593E-01 + Eigenvalues of Hessian: -0.5787157033E+00 -0.4852905795E+00 0.3628624916E+00 + Eigenvectors(columns) of Hessian: + 0.1733593744E+00 -0.7591175765E+00 -0.6274448441E+00 + -0.9720823448E+00 -0.2341765865E+00 0.1473910542E-01 + 0.1581216058E+00 -0.6073728932E+00 0.7785215003E+00 + Determinant of Hessian: 0.1019082177E+00 + Ellipticity of electron density: 0.192514 + eta index: 1.594862 + + ---------------- CP 51, Type (3,+1) ---------------- + Position (Bohr): -4.117559538952 2.377172122023 5.113960085418 + Position (Angstrom): -2.178918672549 1.257945313368 2.706191134671 + Density of all electrons: 0.3040831602E-02 + Density of Alpha electrons: 0.1520415801E-02 + Density of Beta electrons: 0.1520415801E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2364014010E-02 + G(r) in X,Y,Z: 0.4524600177E-03 0.1312192924E-02 0.5993610682E-03 + Hamiltonian kinetic energy K(r): -0.7397994434E-03 + Potential energy density V(r): -0.1624214566E-02 + Energy density E(r) or H(r): 0.7397994434E-03 + Laplacian of electron density: 0.1241525381E-01 + Electron localization function (ELF): 0.5923318353E-02 + Localized orbital locator (LOL): 0.7194175977E-01 + Local information entropy: 0.1257761230E-03 + Reduced density gradient (RDG): 0.6720432623E-15 + Reduced density gradient with promolecular approximation: 0.6648780477E+00 + Sign(lambda2)*rho: 0.3040831602E-02 + Sign(lambda2)*rho with promolecular approximation: 0.5428054606E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1046854871E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1414892834E-03 + Wavefunction value for orbital 1 : 0.6851100345E-04 + Average local ionization energy (ALIE): 0.3834073331E+00 + Delta-g (under promolecular approximation): 0.7555649102E-02 + Delta-g (under Hirshfeld partition): 0.5666607262E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3837490260E+02 + ESP from electrons: -0.3470552899E+02 + Total ESP: 0.3669373618E+01 a.u. ( 0.9984873E+02 eV, 0.2302569E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1057097118E-17 0.1355252716E-17 -0.1084202172E-18 + Norm of gradient is: 0.1722184422E-17 + + Components of Laplacian in x/y/z are: + 0.1134386437E-02 0.9026982174E-02 0.2253885201E-02 + Total: 0.1241525381E-01 + + Hessian matrix: + 0.1134386437E-02 -0.3223419639E-02 -0.9967145129E-03 + -0.3223419639E-02 0.9026982174E-02 -0.4128669973E-02 + -0.9967145129E-03 -0.4128669973E-02 0.2253885201E-02 + Eigenvalues of Hessian: -0.1810656978E-02 0.2627084791E-02 0.1159882600E-01 + Eigenvectors(columns) of Hessian: + 0.6736402530E+00 0.6986596813E+00 -0.2410051023E+00 + 0.4294880748E+00 -0.1046901384E+00 0.8969838173E+00 + 0.6014555704E+00 -0.7077532230E+00 -0.3705894927E+00 + Determinant of Hessian: -0.5517270872E-07 + Ellipticity of electron density: -1.689227 + eta index: 0.156107 + + ---------------- CP 52, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 13(N ) + Position (Bohr): 4.650916993831 -0.842097426681 -4.174552456599 + Position (Angstrom): 2.461159282937 -0.445618767560 -2.209078025751 + Density of all electrons: 0.3100283912E+00 + Density of Alpha electrons: 0.1550141956E+00 + Density of Beta electrons: 0.1550141956E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1885998414E+00 + G(r) in X,Y,Z: 0.7097294550E-01 0.4363652082E-01 0.7399037507E-01 + Hamiltonian kinetic energy K(r): 0.4265613443E+00 + Potential energy density V(r): -0.6151611857E+00 + Energy density E(r) or H(r): -0.4265613443E+00 + Laplacian of electron density: -0.9518460117E+00 + Electron localization function (ELF): 0.8237545899E+00 + Localized orbital locator (LOL): 0.6837481266E+00 + Local information entropy: 0.7628823990E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3100283912E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2620997949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7199145487E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1201144257E-01 + Wavefunction value for orbital 1 : -0.1621331796E-05 + Average local ionization energy (ALIE): 0.6744183216E+00 + Delta-g (under promolecular approximation): 0.3330516961E+00 + Delta-g (under Hirshfeld partition): 0.4724289387E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5168879452E+02 + ESP from electrons: -0.4536942719E+02 + Total ESP: 0.6319367335E+01 a.u. ( 0.1719587E+03 eV, 0.3965466E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1422473250E-15 -0.8326672685E-16 -0.3122502257E-16 + Norm of gradient is: 0.1677577161E-15 + + Components of Laplacian in x/y/z are: + -0.4194392932E+00 0.4386417051E-01 -0.5762708891E+00 + Total: -0.9518460117E+00 + + Hessian matrix: + -0.4194392932E+00 -0.3574580481E+00 -0.6867323984E-01 + -0.3574580481E+00 0.4386417051E-01 0.1934374912E+00 + -0.6867323984E-01 0.1934374912E+00 -0.5762708891E+00 + Eigenvalues of Hessian: -0.6504818161E+00 -0.5872742459E+00 0.2859100502E+00 + Eigenvectors(columns) of Hessian: + -0.4882588078E+00 -0.7430586692E+00 -0.4576758140E+00 + -0.4582683437E+00 -0.2280068528E+00 0.8590710100E+00 + 0.7426933834E+00 -0.6291873244E+00 0.2291939115E+00 + Determinant of Hessian: 0.1092208465E+00 + Ellipticity of electron density: 0.107629 + eta index: 2.275127 + + ---------------- CP 53, Type (3,-1) ---------------- + Position (Bohr): -0.870154699106 1.627649600244 0.834356004405 + Position (Angstrom): -0.460466036727 0.861315075784 0.441522183311 + Density of all electrons: 0.6553240857E-01 + Density of Alpha electrons: 0.3276620429E-01 + Density of Beta electrons: 0.3276620429E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6890229136E-01 + G(r) in X,Y,Z: 0.1881710768E-01 0.2098109390E-01 0.2910408978E-01 + Hamiltonian kinetic energy K(r): 0.2398019774E-02 + Potential energy density V(r): -0.7130031114E-01 + Energy density E(r) or H(r): -0.2398019774E-02 + Laplacian of electron density: 0.2660170863E+00 + Electron localization function (ELF): 0.1645563751E+00 + Localized orbital locator (LOL): 0.3074198210E+00 + Local information entropy: 0.1981550768E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2610503293E+00 + Sign(lambda2)*rho: -0.6553240857E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5296761836E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5223171274E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1045134232E-01 + Wavefunction value for orbital 1 : -0.1209123668E-05 + Average local ionization energy (ALIE): 0.6298814902E+00 + Delta-g (under promolecular approximation): 0.1262738477E+00 + Delta-g (under Hirshfeld partition): 0.1625823613E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6368354533E+02 + ESP from electrons: -0.5149956815E+02 + Total ESP: 0.1218397718E+02 a.u. ( 0.3315429E+03 eV, 0.7645568E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5898059818E-16 -0.1023486851E-15 -0.1110223025E-15 + Norm of gradient is: 0.1621108138E-15 + + Components of Laplacian in x/y/z are: + 0.4990047705E-01 0.6641616532E-01 0.1497004440E+00 + Total: 0.2660170863E+00 + + Hessian matrix: + 0.4990047705E-01 -0.1489696549E+00 -0.1794371640E+00 + -0.1489696549E+00 0.6641616532E-01 0.1980554850E+00 + -0.1794371640E+00 0.1980554850E+00 0.1497004440E+00 + Eigenvalues of Hessian: -0.9495441672E-01 -0.8632512849E-01 0.4472966316E+00 + Eigenvectors(columns) of Hessian: + -0.2330416503E+00 0.8303784718E+00 -0.5061256591E+00 + -0.8323435341E+00 0.9882202870E-01 0.5453791781E+00 + 0.5028874929E+00 0.5483664835E+00 0.6681305032E+00 + Determinant of Hessian: 0.3666469119E-02 + Ellipticity of electron density: 0.099963 + eta index: 0.212285 + + ---------------- CP 54, Type (3,-1) ---------------- + Position (Bohr): 2.262774460629 0.461066400621 -2.254153007220 + Position (Angstrom): 1.197408677978 0.243985831922 -1.192846401309 + Density of all electrons: 0.5097807016E-01 + Density of Alpha electrons: 0.2548903508E-01 + Density of Beta electrons: 0.2548903508E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4553635672E-01 + G(r) in X,Y,Z: 0.2118277265E-01 0.5008158848E-02 0.1934542522E-01 + Hamiltonian kinetic energy K(r): 0.2002173950E-02 + Potential energy density V(r): -0.4753853067E-01 + Energy density E(r) or H(r): -0.2002173950E-02 + Laplacian of electron density: 0.1741367311E+00 + Electron localization function (ELF): 0.1633287708E+00 + Localized orbital locator (LOL): 0.3064830065E+00 + Local information entropy: 0.1587848787E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2393562722E+00 + Sign(lambda2)*rho: -0.5097807016E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4415764841E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1109331288E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4294109016E-02 + Wavefunction value for orbital 1 : 0.1348987490E-05 + Average local ionization energy (ALIE): 0.5645438157E+00 + Delta-g (under promolecular approximation): 0.7503651781E-01 + Delta-g (under Hirshfeld partition): 0.1123452564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6210734980E+02 + ESP from electrons: -0.5044838254E+02 + Total ESP: 0.1165896726E+02 a.u. ( 0.3172566E+03 eV, 0.7316119E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2602085214E-16 0.2168404345E-17 0.2428612866E-16 + Norm of gradient is: 0.3565953966E-16 + + Components of Laplacian in x/y/z are: + 0.1296417730E+00 -0.5653835365E-01 0.1010333118E+00 + Total: 0.1741367311E+00 + + Hessian matrix: + 0.1296417730E+00 0.8695997764E-02 -0.1777190118E+00 + 0.8695997764E-02 -0.5653835365E-01 -0.7460205804E-02 + -0.1777190118E+00 -0.7460205804E-02 0.1010333118E+00 + Eigenvalues of Hessian: -0.6298446306E-01 -0.5688408980E-01 0.2940052839E+00 + Eigenvectors(columns) of Hessian: + 0.6781813136E+00 -0.2222066428E-01 -0.7345586076E+00 + -0.6803182865E-01 -0.9971488810E+00 -0.3264627786E-01 + 0.7317388716E+00 -0.7211346093E-01 0.6777594504E+00 + Determinant of Hessian: 0.1053366204E-02 + Ellipticity of electron density: 0.107242 + eta index: 0.214229 + + ---------------- CP 55, Type (3,-1) ---------------- + Connected atoms: 28(O ) -- 56(H ) + Position (Bohr): 2.531430381959 1.861580607392 2.552183710372 + Position (Angstrom): 1.339575269120 0.985106033691 1.350557457567 + Density of all electrons: 0.3230990339E-01 + Density of Alpha electrons: 0.1615495170E-01 + Density of Beta electrons: 0.1615495170E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2597325359E-01 + G(r) in X,Y,Z: 0.2595469191E-02 0.1167435291E-01 0.1170343149E-01 + Hamiltonian kinetic energy K(r): -0.9199583024E-03 + Potential energy density V(r): -0.2505329529E-01 + Energy density E(r) or H(r): 0.9199583024E-03 + Laplacian of electron density: 0.1075728476E+00 + Electron localization function (ELF): 0.1159677157E+00 + Localized orbital locator (LOL): 0.2659622777E+00 + Local information entropy: 0.1059762766E-02 + Reduced density gradient (RDG): 0.5628821612E-15 + Reduced density gradient with promolecular approximation: 0.2842960919E+00 + Sign(lambda2)*rho: -0.3230990339E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3984515298E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3587147923E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2114655266E-02 + Wavefunction value for orbital 1 : 0.1298262029E-05 + Average local ionization energy (ALIE): 0.5038876358E+00 + Delta-g (under promolecular approximation): 0.6778331493E-01 + Delta-g (under Hirshfeld partition): 0.6451673633E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5039567799E+02 + ESP from electrons: -0.4347978212E+02 + Total ESP: 0.6915895873E+01 a.u. ( 0.1881911E+03 eV, 0.4339794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1214306433E-16 -0.2862293735E-16 0.1767249541E-16 + Norm of gradient is: 0.3576371972E-16 + + Components of Laplacian in x/y/z are: + -0.3510654722E-01 0.6614229954E-01 0.7653709527E-01 + Total: 0.1075728476E+00 + + Hessian matrix: + -0.3510654722E-01 0.2534902885E-01 -0.2185041537E-01 + 0.2534902885E-01 0.6614229954E-01 -0.1120536947E+00 + -0.2185041537E-01 -0.1120536947E+00 0.7653709527E-01 + Eigenvalues of Hessian: -0.4368610992E-01 -0.3721815509E-01 0.1884771126E+00 + Eigenvectors(columns) of Hessian: + 0.6568578732E+00 0.7394706988E+00 -0.1473798498E+00 + -0.6074118432E+00 0.4031288745E+00 -0.6844983297E+00 + -0.4467533852E+00 0.5391383832E+00 0.7139616352E+00 + Determinant of Hessian: 0.3064480310E-03 + Ellipticity of electron density: 0.173785 + eta index: 0.231785 + + ---------------- CP 56, Type (3,-1) ---------------- + Position (Bohr): 1.747278729452 1.977375393671 0.265731537199 + Position (Angstrom): 0.924620084721 1.046381995731 0.140619073704 + Density of all electrons: 0.6514843051E-01 + Density of Alpha electrons: 0.3257421526E-01 + Density of Beta electrons: 0.3257421526E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7483700411E-01 + G(r) in X,Y,Z: 0.2365465918E-01 0.3743095656E-01 0.1375138837E-01 + Hamiltonian kinetic energy K(r): 0.1889521211E-02 + Potential energy density V(r): -0.7672652532E-01 + Energy density E(r) or H(r): -0.1889521211E-02 + Laplacian of electron density: 0.2917899316E+00 + Electron localization function (ELF): 0.1406959836E+00 + Localized orbital locator (LOL): 0.2881005629E+00 + Local information entropy: 0.1971327287E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2752168984E+00 + Sign(lambda2)*rho: -0.6514843051E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5506688781E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4142904627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8755305546E-02 + Wavefunction value for orbital 1 : -0.4444147580E-05 + Average local ionization energy (ALIE): 0.6603648106E+00 + Delta-g (under promolecular approximation): 0.1290144582E+00 + Delta-g (under Hirshfeld partition): 0.1614046026E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6380641828E+02 + ESP from electrons: -0.5150487579E+02 + Total ESP: 0.1230154249E+02 a.u. ( 0.3347420E+03 eV, 0.7719341E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6418476861E-16 0.9454242944E-16 0.1561251128E-16 + Norm of gradient is: 0.1153330221E-15 + + Components of Laplacian in x/y/z are: + 0.8960905891E-01 0.2162933245E+00 -0.1411245184E-01 + Total: 0.2917899316E+00 + + Hessian matrix: + 0.8960905891E-01 0.2255820562E+00 0.1132411190E+00 + 0.2255820562E+00 0.2162933245E+00 0.1437043304E+00 + 0.1132411190E+00 0.1437043304E+00 -0.1411245184E-01 + Eigenvalues of Hessian: -0.8685664248E-01 -0.7947455150E-01 0.4581211256E+00 + Eigenvectors(columns) of Hessian: + -0.5902173178E+00 0.5764909584E+00 0.5650678655E+00 + 0.5750497896E-01 -0.6681915035E+00 0.7417636363E+00 + 0.8051935762E+00 0.4702959596E+00 0.3612270965E+00 + Determinant of Hessian: 0.3162360976E-02 + Ellipticity of electron density: 0.092886 + eta index: 0.189593 + + ---------------- CP 57, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 10(C ) + Position (Bohr): 7.017248469594 -0.668874879841 -7.162888523945 + Position (Angstrom): 3.713367973353 -0.353953343357 -3.790437371111 + Density of all electrons: 0.3237073395E+00 + Density of Alpha electrons: 0.1618536697E+00 + Density of Beta electrons: 0.1618536697E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1113015353E+00 + G(r) in X,Y,Z: 0.5462894426E-01 0.1659441066E-01 0.4007818038E-01 + Hamiltonian kinetic energy K(r): 0.3236001916E+00 + Potential energy density V(r): -0.4349017269E+00 + Energy density E(r) or H(r): -0.3236001916E+00 + Laplacian of electron density: -0.8491946253E+00 + Electron localization function (ELF): 0.9393808664E+00 + Localized orbital locator (LOL): 0.7974439731E+00 + Local information entropy: 0.7914780865E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3237073395E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299323829E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8460942936E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6724267490E-02 + Wavefunction value for orbital 1 : 0.3898196157E-06 + Average local ionization energy (ALIE): 0.5693261478E+00 + Delta-g (under promolecular approximation): 0.4085573183E+00 + Delta-g (under Hirshfeld partition): 0.5754634038E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061154314E+02 + ESP from electrons: -0.3661654019E+02 + Total ESP: 0.3995002953E+01 a.u. ( 0.1087096E+03 eV, 0.2506904E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1682681772E-15 0.6591949209E-16 0.2081668171E-15 + Norm of gradient is: 0.2756682474E-15 + + Components of Laplacian in x/y/z are: + -0.5576328128E+00 0.4258470168E-01 -0.3341465142E+00 + Total: -0.8491946253E+00 + + Hessian matrix: + -0.5576328128E+00 0.1722742333E+00 -0.4590480265E-01 + 0.1722742333E+00 0.4258470168E-01 -0.4264167648E+00 + -0.4590480265E-01 -0.4264167648E+00 -0.3341465142E+00 + Eigenvalues of Hessian: -0.6564368281E+00 -0.5448030558E+00 0.3520452586E+00 + Eigenvectors(columns) of Hessian: + 0.6212923880E+00 -0.7617439760E+00 -0.1836896393E+00 + -0.5139392206E+00 -0.2191854749E+00 -0.8293516776E+00 + -0.5914915436E+00 -0.6096751943E+00 0.5276683724E+00 + Determinant of Hessian: 0.1259015198E+00 + Ellipticity of electron density: 0.204907 + eta index: 1.864638 + + ---------------- CP 58, Type (3,-1) ---------------- + Position (Bohr): -0.694669072746 1.934205121258 -2.126766820204 + Position (Angstrom): -0.367603042416 1.023537271382 -1.125436534157 + Density of all electrons: 0.6085375623E-01 + Density of Alpha electrons: 0.3042687812E-01 + Density of Beta electrons: 0.3042687812E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4944000764E-01 + G(r) in X,Y,Z: 0.1123974550E-01 0.1989664017E-01 0.1830362198E-01 + Hamiltonian kinetic energy K(r): 0.6353837799E-02 + Potential energy density V(r): -0.5579384544E-01 + Energy density E(r) or H(r): -0.6353837799E-02 + Laplacian of electron density: 0.1723446794E+00 + Electron localization function (ELF): 0.2300782941E+00 + Localized orbital locator (LOL): 0.3534902583E+00 + Local information entropy: 0.1856410552E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1139620665E+00 + Sign(lambda2)*rho: -0.6085375623E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5047268624E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2395937355E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4637267355E-02 + Wavefunction value for orbital 1 : 0.6193224214E-05 + Average local ionization energy (ALIE): 0.5571711672E+00 + Delta-g (under promolecular approximation): 0.1036100393E+00 + Delta-g (under Hirshfeld partition): 0.1424140005E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6143169123E+02 + ESP from electrons: -0.4966605988E+02 + Total ESP: 0.1176563135E+02 a.u. ( 0.3201591E+03 eV, 0.7383051E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.5204170428E-17 -0.5204170428E-17 + Norm of gradient is: 0.1884392033E-16 + + Components of Laplacian in x/y/z are: + -0.8120919185E-02 0.1045154213E+00 0.7595017720E-01 + Total: 0.1723446794E+00 + + Hessian matrix: + -0.8120919185E-02 -0.1155564844E+00 0.1063237657E+00 + -0.1155564844E+00 0.1045154213E+00 -0.1745439005E+00 + 0.1063237657E+00 -0.1745439005E+00 0.7595017720E-01 + Eigenvalues of Hessian: -0.8489674522E-01 -0.7959918866E-01 0.3368406132E+00 + Eigenvectors(columns) of Hessian: + 0.1881454251E-01 0.9099451680E+00 -0.4143015862E+00 + 0.6837181791E+00 0.2906319744E+00 0.6693747135E+00 + 0.7295035741E+00 -0.2958595051E+00 -0.6166779456E+00 + Determinant of Hessian: 0.2276271867E-02 + Ellipticity of electron density: 0.066553 + eta index: 0.252038 + + ---------------- CP 59, Type (3,+1) ---------------- + Position (Bohr): 5.588016318733 0.440374190868 -5.791978074802 + Position (Angstrom): 2.957050890028 0.233035986077 -3.064982803235 + Density of all electrons: 0.2246434422E-01 + Density of Alpha electrons: 0.1123217211E-01 + Density of Beta electrons: 0.1123217211E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3564282906E-01 + G(r) in X,Y,Z: 0.8375259081E-02 0.1684991102E-01 0.1041765895E-01 + Hamiltonian kinetic energy K(r): -0.9886868345E-02 + Potential energy density V(r): -0.2575596071E-01 + Energy density E(r) or H(r): 0.9886868345E-02 + Laplacian of electron density: 0.1821187896E+00 + Electron localization function (ELF): 0.2032407407E-01 + Localized orbital locator (LOL): 0.1259307621E+00 + Local information entropy: 0.7664107245E-03 + Reduced density gradient (RDG): 0.9075781678E-15 + Reduced density gradient with promolecular approximation: 0.7986262952E-02 + Sign(lambda2)*rho: 0.2246434422E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5782473366E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2410759417E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1798038279E-02 + Wavefunction value for orbital 1 : 0.4346192738E-06 + Average local ionization energy (ALIE): 0.6829985163E+00 + Delta-g (under promolecular approximation): 0.9482810542E-01 + Delta-g (under Hirshfeld partition): 0.4654215046E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4336011958E+02 + ESP from electrons: -0.3931935376E+02 + Total ESP: 0.4040765818E+01 a.u. ( 0.1099548E+03 eV, 0.2535621E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1127570259E-16 0.3295974604E-16 0.9540979118E-17 + Norm of gradient is: 0.3611809257E-16 + + Components of Laplacian in x/y/z are: + 0.3069968937E-01 0.1021632259E+00 0.4925587430E-01 + Total: 0.1821187896E+00 + + Hessian matrix: + 0.3069968937E-01 -0.2541087568E-01 -0.5273139621E-01 + -0.2541087568E-01 0.1021632259E+00 -0.1271612224E-01 + -0.5273139621E-01 -0.1271612224E-01 0.4925587430E-01 + Eigenvalues of Hessian: -0.1984434208E-01 0.9114259615E-01 0.1108205355E+00 + Eigenvectors(columns) of Hessian: + -0.7551138390E+00 -0.5342309279E+00 0.3800005339E+00 + -0.2215774980E+00 -0.3375504152E+00 -0.9148568902E+00 + -0.6170141834E+00 0.7750206661E+00 -0.1365154375E+00 + Determinant of Hessian: -0.2004372079E-03 + Ellipticity of electron density: -1.217729 + eta index: 0.179067 + + ---------------- CP 60, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 26(O ) + Position (Bohr): -1.966949449257 4.202943429513 2.590109445318 + Position (Angstrom): -1.040864823545 2.224101881613 1.370626892207 + Density of all electrons: 0.3360701384E+00 + Density of Alpha electrons: 0.1680350692E+00 + Density of Beta electrons: 0.1680350692E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4986987039E+00 + G(r) in X,Y,Z: 0.1316977382E+00 0.2295842229E+00 0.1374167429E+00 + Hamiltonian kinetic energy K(r): 0.5612385977E+00 + Potential energy density V(r): -0.1059937302E+01 + Energy density E(r) or H(r): -0.5612385977E+00 + Laplacian of electron density: -0.2501595751E+00 + Electron localization function (ELF): 0.4665911973E+00 + Localized orbital locator (LOL): 0.4832819197E+00 + Local information entropy: 0.8171419097E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3360701384E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3294297486E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7111711608E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3745909737E-02 + Wavefunction value for orbital 1 : -0.7774006216E-05 + Average local ionization energy (ALIE): 0.1072133779E+01 + Delta-g (under promolecular approximation): 0.3476852999E+00 + Delta-g (under Hirshfeld partition): 0.4528981680E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5242099661E+02 + ESP from electrons: -0.4534444137E+02 + Total ESP: 0.7076555235E+01 a.u. ( 0.1925629E+03 eV, 0.4440609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 0.1576516695E-13 0.4257011410E-14 + Norm of gradient is: 0.1632998656E-13 + + Components of Laplacian in x/y/z are: + -0.7681748918E+00 0.1139178479E+01 -0.6211631619E+00 + Total: -0.2501595751E+00 + + Hessian matrix: + -0.7681748918E+00 -0.9915720509E-02 0.1819008943E-02 + -0.9915720509E-02 0.1139178479E+01 0.5191597754E+00 + 0.1819008943E-02 0.5191597754E+00 -0.6211631619E+00 + Eigenvalues of Hessian: -0.7706606759E+00 -0.7604213788E+00 0.1280922480E+01 + Eigenvectors(columns) of Hessian: + 0.8724399520E+00 0.4887012023E+00 -0.4434523363E-02 + 0.1324118861E+00 -0.2276307533E+00 0.9647027172E+00 + -0.4704419438E+00 0.8422323759E+00 0.2633040115E+00 + Determinant of Hessian: 0.7506549707E+00 + Ellipticity of electron density: 0.013465 + eta index: 0.601645 + + ---------------- CP 61, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 34(H ) + Position (Bohr): -5.044002861553 5.120350856150 4.482569865967 + Position (Angstrom): -2.669171366063 2.709572984902 2.372073819350 + Density of all electrons: 0.2789194095E+00 + Density of Alpha electrons: 0.1394597047E+00 + Density of Beta electrons: 0.1394597047E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4071262491E-01 + G(r) in X,Y,Z: 0.1403881690E-01 0.8899268979E-02 0.1777453904E-01 + Hamiltonian kinetic energy K(r): 0.3016496820E+00 + Potential energy density V(r): -0.3423623069E+00 + Energy density E(r) or H(r): -0.3016496820E+00 + Laplacian of electron density: -0.1043748228E+01 + Electron localization function (ELF): 0.9860099312E+00 + Localized orbital locator (LOL): 0.8935859543E+00 + Local information entropy: 0.6970189231E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789194095E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1812221408E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7896807252E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9805385533E-02 + Wavefunction value for orbital 1 : -0.1153169394E-04 + Average local ionization energy (ALIE): 0.4455613787E+00 + Delta-g (under promolecular approximation): 0.2957060266E+00 + Delta-g (under Hirshfeld partition): 0.5124679160E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3755059965E+02 + ESP from electrons: -0.3355333498E+02 + Total ESP: 0.3997264674E+01 a.u. ( 0.1087711E+03 eV, 0.2508324E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1561251128E-16 0.1439820485E-15 0.4423544864E-16 + Norm of gradient is: 0.1514310263E-15 + + Components of Laplacian in x/y/z are: + -0.3373460210E+00 -0.1275485301E+00 -0.5788536773E+00 + Total: -0.1043748228E+01 + + Hessian matrix: + -0.3373460210E+00 0.4491909104E+00 -0.2010024292E+00 + 0.4491909104E+00 -0.1275485301E+00 -0.2563718336E+00 + -0.2010024292E+00 -0.2563718336E+00 -0.5788536773E+00 + Eigenvalues of Hessian: -0.6955692632E+00 -0.6920246063E+00 0.3438456410E+00 + Eigenvectors(columns) of Hessian: + 0.3934515591E+00 -0.7087096829E+00 -0.5855992282E+00 + -0.6182437009E+00 0.2674648735E+00 -0.7390786614E+00 + -0.6804194272E+00 -0.6528346857E+00 0.3329208258E+00 + Determinant of Hessian: 0.1655104588E+00 + Ellipticity of electron density: 0.005122 + eta index: 2.022911 + + ---------------- CP 62, Type (3,+1) ---------------- + Position (Bohr): 0.397273331562 3.838711809643 1.671167897565 + Position (Angstrom): 0.210227993562 2.031358808887 0.884343966984 + Density of all electrons: 0.1507516306E-01 + Density of Alpha electrons: 0.7537581532E-02 + Density of Beta electrons: 0.7537581532E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1697934634E-01 + G(r) in X,Y,Z: 0.8666883413E-02 0.6203725651E-02 0.2108737277E-02 + Hamiltonian kinetic energy K(r): -0.2596565204E-02 + Potential energy density V(r): -0.1438278114E-01 + Energy density E(r) or H(r): 0.2596565204E-02 + Laplacian of electron density: 0.7830364619E-01 + Electron localization function (ELF): 0.2360210470E-01 + Localized orbital locator (LOL): 0.1346240021E+00 + Local information entropy: 0.5361027078E-03 + Reduced density gradient (RDG): 0.7087584729E-15 + Reduced density gradient with promolecular approximation: 0.3197668979E+00 + Sign(lambda2)*rho: 0.1507516306E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2779641406E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8105516473E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1481675768E-02 + Wavefunction value for orbital 1 : 0.2998748037E-06 + Average local ionization energy (ALIE): 0.5254441913E+00 + Delta-g (under promolecular approximation): 0.3820379637E-01 + Delta-g (under Hirshfeld partition): 0.3003603929E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5223479073E+02 + ESP from electrons: -0.4553209073E+02 + Total ESP: 0.6702700001E+01 a.u. ( 0.1823897E+03 eV, 0.4206011E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-17 -0.1214306433E-16 -0.2358139725E-17 + Norm of gradient is: 0.1249096073E-16 + + Components of Laplacian in x/y/z are: + 0.5412720131E-01 0.2850454271E-01 -0.4328097837E-02 + Total: 0.7830364619E-01 + + Hessian matrix: + 0.5412720131E-01 0.5839063249E-02 -0.1816540757E-01 + 0.5839063249E-02 0.2850454271E-01 0.5490497916E-02 + -0.1816540757E-01 0.5490497916E-02 -0.4328097837E-02 + Eigenvalues of Hessian: -0.1072798039E-01 0.2916923390E-01 0.5986239267E-01 + Eigenvectors(columns) of Hessian: + 0.2800858426E+00 -0.8021879883E-01 -0.9566174079E+00 + -0.1738115702E+00 0.9757949442E+00 -0.1327168598E+00 + 0.9441088173E+00 0.2034432872E+00 0.2593633937E+00 + Determinant of Hessian: -0.1873255712E-04 + Ellipticity of electron density: -1.367784 + eta index: 0.179211 + + ---------------- CP 63, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 13(N ) + Position (Bohr): 4.245679251533 1.849587782189 -4.667507128828 + Position (Angstrom): 2.246716704715 0.978759703899 -2.469938404303 + Density of all electrons: 0.3422932705E+00 + Density of Alpha electrons: 0.1711466353E+00 + Density of Beta electrons: 0.1711466353E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3477901194E+00 + G(r) in X,Y,Z: 0.1123593798E+00 0.1193296619E+00 0.1161010778E+00 + Hamiltonian kinetic energy K(r): 0.5755151316E+00 + Potential energy density V(r): -0.9233052511E+00 + Energy density E(r) or H(r): -0.5755151316E+00 + Laplacian of electron density: -0.9109000487E+00 + Electron localization function (ELF): 0.6565852923E+00 + Localized orbital locator (LOL): 0.5803196364E+00 + Local information entropy: 0.8299977152E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3422932705E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3117176517E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2134663705E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1102443239E-01 + Wavefunction value for orbital 1 : -0.5262594748E-06 + Average local ionization energy (ALIE): 0.8384269467E+00 + Delta-g (under promolecular approximation): 0.3194667436E+00 + Delta-g (under Hirshfeld partition): 0.4511090982E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5073751077E+02 + ESP from electrons: -0.4410204494E+02 + Total ESP: 0.6635465831E+01 a.u. ( 0.1805602E+03 eV, 0.4163821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4597017211E-16 -0.1734723476E-15 0.1630640067E-15 + Norm of gradient is: 0.2424784164E-15 + + Components of Laplacian in x/y/z are: + -0.6587061035E+00 0.1195879996E+00 -0.3717819448E+00 + Total: -0.9109000487E+00 + + Hessian matrix: + -0.6587061035E+00 0.2121186382E+00 -0.9675269719E-01 + 0.2121186382E+00 0.1195879996E+00 -0.5323486436E+00 + -0.9675269719E-01 -0.5323486436E+00 -0.3717819448E+00 + Eigenvalues of Hessian: -0.7408908997E+00 -0.6759981926E+00 0.5059890436E+00 + Eigenvectors(columns) of Hessian: + -0.6502801166E+00 -0.7343638564E+00 -0.1945391898E+00 + 0.5091326931E+00 -0.2312153779E+00 -0.8290496667E+00 + 0.5638436581E+00 -0.6381607755E+00 0.5242434108E+00 + Determinant of Hessian: 0.2534200126E+00 + Ellipticity of electron density: 0.095995 + eta index: 1.464243 + + ---------------- CP 64, Type (3,-1) ---------------- + Connected atoms: 19(H ) -- 10(C ) + Position (Bohr): 8.067684297440 0.382816415334 -8.846295277268 + Position (Angstrom): 4.269234674965 0.202577722954 -4.681257861649 + Density of all electrons: 0.2843572431E+00 + Density of Alpha electrons: 0.1421786216E+00 + Density of Beta electrons: 0.1421786216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3858846373E-01 + G(r) in X,Y,Z: 0.1158901510E-01 0.1863657429E-01 0.8362874329E-02 + Hamiltonian kinetic energy K(r): 0.3092862196E+00 + Potential energy density V(r): -0.3478746833E+00 + Energy density E(r) or H(r): -0.3092862196E+00 + Laplacian of electron density: -0.1082791023E+01 + Electron localization function (ELF): 0.9881887700E+00 + Localized orbital locator (LOL): 0.9014704354E+00 + Local information entropy: 0.7086187443E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843572431E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833084472E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1643950241E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7193204770E-02 + Wavefunction value for orbital 1 : 0.8716303707E-06 + Average local ionization energy (ALIE): 0.4903666975E+00 + Delta-g (under promolecular approximation): 0.2913541975E+00 + Delta-g (under Hirshfeld partition): 0.5161290702E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3368859985E+02 + ESP from electrons: -0.3028539204E+02 + Total ESP: 0.3403207809E+01 a.u. ( 0.9260599E+02 eV, 0.2135547E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5620504062E-15 0.1474514955E-16 0.4544975507E-15 + Norm of gradient is: 0.7229703328E-15 + + Components of Laplacian in x/y/z are: + -0.2948210624E+00 -0.7199548375E+00 -0.6801512341E-01 + Total: -0.1082791023E+01 + + Hessian matrix: + -0.2948210624E+00 -0.8727720927E-02 -0.5252199209E+00 + -0.8727720927E-02 -0.7199548375E+00 0.1125662945E-01 + -0.5252199209E+00 0.1125662945E-01 -0.6801512341E-01 + Eigenvalues of Hessian: -0.7201965786E+00 -0.7186880051E+00 0.3560935603E+00 + Eigenvectors(columns) of Hessian: + 0.1380586159E+00 -0.7658577545E+00 -0.6280141069E+00 + -0.9821006213E+00 -0.1878915813E+00 0.1323341614E-01 + 0.1281334780E+00 -0.6149460575E+00 0.7780894282E+00 + Determinant of Hessian: 0.1843128312E+00 + Ellipticity of electron density: 0.002099 + eta index: 2.022493 + + ---------------- CP 65, Type (3,+1) ---------------- + Position (Bohr): 1.492683775770 2.812895216688 -3.939396660069 + Position (Angstrom): 0.789894237222 1.488520045329 -2.084638937216 + Density of all electrons: 0.6582559622E-02 + Density of Alpha electrons: 0.3291279811E-02 + Density of Beta electrons: 0.3291279811E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5058209989E-02 + G(r) in X,Y,Z: 0.3251777272E-02 0.1194554610E-02 0.6118781063E-03 + Hamiltonian kinetic energy K(r): -0.1248492201E-02 + Potential energy density V(r): -0.3809717787E-02 + Energy density E(r) or H(r): 0.1248492201E-02 + Laplacian of electron density: 0.2522680876E-01 + Electron localization function (ELF): 0.1686643016E-01 + Localized orbital locator (LOL): 0.1160135407E+00 + Local information entropy: 0.2538514624E-03 + Reduced density gradient (RDG): 0.7724272070E-15 + Reduced density gradient with promolecular approximation: 0.3739057475E+00 + Sign(lambda2)*rho: 0.6582559622E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1261791224E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3518252682E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3963052188E-03 + Wavefunction value for orbital 1 : -0.1975222940E-05 + Average local ionization energy (ALIE): 0.4292118206E+00 + Delta-g (under promolecular approximation): 0.1351509459E-01 + Delta-g (under Hirshfeld partition): 0.1135640192E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4871229327E+02 + ESP from electrons: -0.4210478642E+02 + Total ESP: 0.6607506859E+01 a.u. ( 0.1797994E+03 eV, 0.4146277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4987329993E-17 0.2168404345E-17 0.1572093150E-17 + Norm of gradient is: 0.5660999447E-17 + + Components of Laplacian in x/y/z are: + 0.2331193062E-01 0.3092954184E-02 -0.1178076042E-02 + Total: 0.2522680876E-01 + + Hessian matrix: + 0.2331193062E-01 -0.1079284585E-02 -0.7504395523E-02 + -0.1079284585E-02 0.3092954184E-02 -0.1850006937E-02 + -0.7504395523E-02 -0.1850006937E-02 -0.1178076042E-02 + Eigenvalues of Hessian: -0.3909545229E-02 0.3694840381E-02 0.2544151361E-01 + Eigenvectors(columns) of Hessian: + 0.2652584881E+00 -0.5441083165E-01 -0.9626408447E+00 + 0.2842878563E+00 0.9584344271E+00 0.2416327211E-01 + 0.9213133828E+00 -0.2800766151E+00 0.2697012057E+00 + Determinant of Hessian: -0.3675063679E-06 + Ellipticity of electron density: -2.058109 + eta index: 0.153668 + + ---------------- CP 66, Type (3,+1) ---------------- + Position (Bohr): -1.599852378228 4.290996309829 -0.075794733967 + Position (Angstrom): -0.846605419367 2.270697459230 -0.040108845922 + Density of all electrons: 0.1151529168E-01 + Density of Alpha electrons: 0.5757645841E-02 + Density of Beta electrons: 0.5757645841E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1074491516E-01 + G(r) in X,Y,Z: 0.9690314327E-03 0.3222567875E-02 0.6553315856E-02 + Hamiltonian kinetic energy K(r): -0.1828874195E-02 + Potential energy density V(r): -0.8916040969E-02 + Energy density E(r) or H(r): 0.1828874195E-02 + Laplacian of electron density: 0.5029515744E-01 + Electron localization function (ELF): 0.2398624580E-01 + Localized orbital locator (LOL): 0.1356302949E+00 + Local information entropy: 0.4207454054E-03 + Reduced density gradient (RDG): 0.1069325294E-14 + Reduced density gradient with promolecular approximation: 0.2144199317E+00 + Sign(lambda2)*rho: 0.1151529168E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2057996156E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8947333188E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8738463505E-03 + Wavefunction value for orbital 1 : 0.5944986872E-06 + Average local ionization energy (ALIE): 0.5187863961E+00 + Delta-g (under promolecular approximation): 0.3191939802E-01 + Delta-g (under Hirshfeld partition): 0.2404958374E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5017586899E+02 + ESP from electrons: -0.4384935380E+02 + Total ESP: 0.6326515187E+01 a.u. ( 0.1721532E+03 eV, 0.3969952E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2276824562E-17 -0.1062518129E-16 0.1344410694E-16 + Norm of gradient is: 0.1728648081E-16 + + Components of Laplacian in x/y/z are: + -0.7271923712E-02 0.1174058145E-01 0.4582649970E-01 + Total: 0.5029515744E-01 + + Hessian matrix: + -0.7271923712E-02 0.2709346003E-02 -0.6349888856E-02 + 0.2709346003E-02 0.1174058145E-01 -0.1657481891E-01 + -0.6349888856E-02 -0.1657481891E-01 0.4582649970E-01 + Eigenvalues of Hessian: -0.8059089346E-02 0.5010982262E-02 0.5334326452E-01 + Eigenvectors(columns) of Hessian: + 0.9935364742E+00 0.9120611168E-02 -0.1131463163E+00 + -0.5110259411E-01 0.9259839157E+00 -0.3740886429E+00 + 0.1013597520E+00 0.3774527815E+00 0.9204648817E+00 + Determinant of Hessian: -0.2154211928E-05 + Ellipticity of electron density: -2.608285 + eta index: 0.151080 + + ---------------- CP 67, Type (3,+3) ---------------- + Position (Bohr): -0.036341964144 4.144450885979 -0.087619097997 + Position (Angstrom): -0.019231339225 2.193148960567 -0.046366029900 + Density of all electrons: 0.7499846549E-02 + Density of Alpha electrons: 0.3749923275E-02 + Density of Beta electrons: 0.3749923275E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7288257526E-02 + G(r) in X,Y,Z: 0.2358800403E-02 0.2479265085E-02 0.2450192038E-02 + Hamiltonian kinetic energy K(r): -0.1122090632E-02 + Potential energy density V(r): -0.6166166894E-02 + Energy density E(r) or H(r): 0.1122090632E-02 + Laplacian of electron density: 0.3364139263E-01 + Electron localization function (ELF): 0.1261899693E-01 + Localized orbital locator (LOL): 0.1016928385E+00 + Local information entropy: 0.2856809370E-03 + Reduced density gradient (RDG): 0.3140520188E-15 + Reduced density gradient with promolecular approximation: 0.2571265989E+00 + Sign(lambda2)*rho: 0.7499846549E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1628631652E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4476070150E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6457782030E-03 + Wavefunction value for orbital 1 : -0.9524863030E-05 + Average local ionization energy (ALIE): 0.5185323543E+00 + Delta-g (under promolecular approximation): 0.2111235746E-01 + Delta-g (under Hirshfeld partition): 0.1395940895E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5302669743E+02 + ESP from electrons: -0.4575110309E+02 + Total ESP: 0.7275594346E+01 a.u. ( 0.1979790E+03 eV, 0.4565508E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4336808690E-18 0.2602085214E-17 -0.1734723476E-17 + Norm of gradient is: 0.3157244383E-17 + + Components of Laplacian in x/y/z are: + 0.1110263384E-01 0.1058624321E-01 0.1195251558E-01 + Total: 0.3364139263E-01 + + Hessian matrix: + 0.1110263384E-01 -0.1148451719E-02 0.4716180242E-02 + -0.1148451719E-02 0.1058624321E-01 -0.2607997976E-02 + 0.4716180242E-02 -0.2607997976E-02 0.1195251558E-01 + Eigenvalues of Hessian: 0.6540129647E-02 0.9748459055E-02 0.1735280393E-01 + Eigenvectors(columns) of Hessian: + -0.6596994449E+00 0.4506684339E+00 0.6014105130E+00 + 0.2658432461E+00 0.8884471227E+00 -0.3741511441E+00 + 0.7029395500E+00 0.8694637908E-01 0.7059152330E+00 + Determinant of Hessian: 0.1106348596E-05 + Ellipticity of electron density: -0.329111 + eta index: 0.376892 + + ---------------- CP 68, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 27(C ) + Position (Bohr): -3.174047236051 5.569160628221 3.456074757944 + Position (Angstrom): -1.679633463648 2.947072888313 1.828876001081 + Density of all electrons: 0.2535772181E+00 + Density of Alpha electrons: 0.1267886091E+00 + Density of Beta electrons: 0.1267886091E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6078919753E-01 + G(r) in X,Y,Z: 0.1349714988E-01 0.2331038234E-01 0.2398166531E-01 + Hamiltonian kinetic energy K(r): 0.2079119523E+00 + Potential energy density V(r): -0.2687011499E+00 + Energy density E(r) or H(r): -0.2079119523E+00 + Laplacian of electron density: -0.5884910192E+00 + Electron localization function (ELF): 0.9583622329E+00 + Localized orbital locator (LOL): 0.8275373556E+00 + Local information entropy: 0.6424404326E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2535772181E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806627019E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4091339262E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6430583976E-02 + Wavefunction value for orbital 1 : -0.5029369952E-05 + Average local ionization energy (ALIE): 0.5022176852E+00 + Delta-g (under promolecular approximation): 0.3102121754E+00 + Delta-g (under Hirshfeld partition): 0.4721584664E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4303906592E+02 + ESP from electrons: -0.3862810885E+02 + Total ESP: 0.4410957078E+01 a.u. ( 0.1200282E+03 eV, 0.2767920E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6938893904E-17 0.1040834086E-15 -0.2558717127E-16 + Norm of gradient is: 0.1074067387E-15 + + Components of Laplacian in x/y/z are: + 0.6254720124E-01 -0.3487478490E+00 -0.3022903715E+00 + Total: -0.5884910192E+00 + + Hessian matrix: + 0.6254720124E-01 -0.2589798487E+00 -0.2795268094E+00 + -0.2589798487E+00 -0.3487478490E+00 0.1333166713E+00 + -0.2795268094E+00 0.1333166713E+00 -0.3022903715E+00 + Eigenvalues of Hessian: -0.4738823205E+00 -0.4521099476E+00 0.3375012489E+00 + Eigenvectors(columns) of Hessian: + -0.4575731212E+00 0.3647850800E+00 -0.8108999224E+00 + -0.8874111789E+00 -0.2447136169E+00 0.3906618041E+00 + -0.5593065549E-01 0.8983579972E+00 0.4356887314E+00 + Determinant of Hessian: 0.7230860007E-01 + Ellipticity of electron density: 0.048157 + eta index: 1.404091 + + ---------------- CP 69, Type (3,-1) ---------------- + Connected atoms: 10(C ) -- 11(C ) + Position (Bohr): 6.652450479287 1.543450584592 -7.492109464164 + Position (Angstrom): 3.520325190300 0.816758875521 -3.964653590026 + Density of all electrons: 0.2976078332E+00 + Density of Alpha electrons: 0.1488039166E+00 + Density of Beta electrons: 0.1488039166E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9332964161E-01 + G(r) in X,Y,Z: 0.3978740918E-01 0.1287976599E-01 0.4066246644E-01 + Hamiltonian kinetic energy K(r): 0.2740494052E+00 + Potential energy density V(r): -0.3673790468E+00 + Energy density E(r) or H(r): -0.2740494052E+00 + Laplacian of electron density: -0.7228790543E+00 + Electron localization function (ELF): 0.9433516208E+00 + Localized orbital locator (LOL): 0.8031967173E+00 + Local information entropy: 0.7367281395E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2976078332E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2131412869E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6775764418E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5674461117E-02 + Wavefunction value for orbital 1 : 0.3177704396E-06 + Average local ionization energy (ALIE): 0.5500241607E+00 + Delta-g (under promolecular approximation): 0.3828209084E+00 + Delta-g (under Hirshfeld partition): 0.5404673912E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3974026536E+02 + ESP from electrons: -0.3584883025E+02 + Total ESP: 0.3891435113E+01 a.u. ( 0.1058913E+03 eV, 0.2441914E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-16 0.6765421556E-16 -0.1318389842E-15 + Norm of gradient is: 0.1491963042E-15 + + Components of Laplacian in x/y/z are: + -0.3414287893E+00 0.1043659018E+00 -0.4858161668E+00 + Total: -0.7228790543E+00 + + Hessian matrix: + -0.3414287893E+00 -0.3496457564E+00 -0.7219688057E-01 + -0.3496457564E+00 0.1043659018E+00 0.2242436252E+00 + -0.7219688057E-01 0.2242436252E+00 -0.4858161668E+00 + Eigenvalues of Hessian: -0.5848967069E+00 -0.4975696273E+00 0.3595872799E+00 + Eigenvectors(columns) of Hessian: + -0.4672535710E+00 -0.7597826989E+00 -0.4521109940E+00 + -0.4788287671E+00 -0.2124092363E+00 0.8518247051E+00 + 0.7432342243E+00 -0.6145018851E+00 0.2645568388E+00 + Determinant of Hessian: 0.1046495485E+00 + Ellipticity of electron density: 0.175507 + eta index: 1.626578 + + ---------------- CP 70, Type (3,+1) ---------------- + Position (Bohr): 0.610099026711 4.216783934294 -0.781418247806 + Position (Angstrom): 0.322850501330 2.231425961330 -0.413508728923 + Density of all electrons: 0.8390695226E-02 + Density of Alpha electrons: 0.4195347613E-02 + Density of Beta electrons: 0.4195347613E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7156470583E-02 + G(r) in X,Y,Z: 0.2807009164E-02 0.2046285228E-02 0.2303176191E-02 + Hamiltonian kinetic energy K(r): -0.9528546013E-03 + Potential energy density V(r): -0.6203615982E-02 + Energy density E(r) or H(r): 0.9528546013E-03 + Laplacian of electron density: 0.3243730074E-01 + Electron localization function (ELF): 0.1890446191E-01 + Localized orbital locator (LOL): 0.1220413502E+00 + Local information entropy: 0.3162025216E-03 + Reduced density gradient (RDG): 0.5362163087E-15 + Reduced density gradient with promolecular approximation: 0.2454290772E+00 + Sign(lambda2)*rho: 0.8390695226E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1552051378E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3828954316E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5958966586E-03 + Wavefunction value for orbital 1 : -0.7324990699E-05 + Average local ionization energy (ALIE): 0.5061441663E+00 + Delta-g (under promolecular approximation): 0.2123508589E-01 + Delta-g (under Hirshfeld partition): 0.1595423795E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5254240343E+02 + ESP from electrons: -0.4529079336E+02 + Total ESP: 0.7251610065E+01 a.u. ( 0.1973263E+03 eV, 0.4550458E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5204170428E-17 0.2168404345E-18 0.5421010862E-19 + Norm of gradient is: 0.5208968070E-17 + + Components of Laplacian in x/y/z are: + 0.1524791188E-01 0.7066915053E-02 0.1012247381E-01 + Total: 0.3243730074E-01 + + Hessian matrix: + 0.1524791188E-01 -0.6245932406E-02 0.1697385280E-01 + -0.6245932406E-02 0.7066915053E-02 -0.3677710991E-02 + 0.1697385280E-01 -0.3677710991E-02 0.1012247381E-01 + Eigenvalues of Hessian: -0.4642536810E-02 0.5175935953E-02 0.3190390159E-01 + Eigenvectors(columns) of Hessian: + -0.6664252754E+00 0.1260824544E+00 0.7348337002E+00 + -0.1246012400E+00 0.9529019844E+00 -0.2765001612E+00 + 0.7350863101E+00 0.2758278863E+00 0.6193279372E+00 + Determinant of Hessian: -0.7666339481E-06 + Ellipticity of electron density: -1.896946 + eta index: 0.145516 + + ---------------- CP 71, Type (3,-1) ---------------- + Connected atoms: 51(N ) -- 52(N ) + Position (Bohr): -1.486324210716 4.203995581690 -3.000957419380 + Position (Angstrom): -0.786528900324 2.224658656567 -1.588038277226 + Density of all electrons: 0.5307254512E+00 + Density of Alpha electrons: 0.2653627256E+00 + Density of Beta electrons: 0.2653627256E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4869502475E+00 + G(r) in X,Y,Z: 0.2406995393E+00 0.5642384111E-01 0.1898268671E+00 + Hamiltonian kinetic energy K(r): 0.8092705788E+00 + Potential energy density V(r): -0.1296220826E+01 + Energy density E(r) or H(r): -0.8092705788E+00 + Laplacian of electron density: -0.1289281325E+01 + Electron localization function (ELF): 0.8079784739E+00 + Localized orbital locator (LOL): 0.6722732072E+00 + Local information entropy: 0.1202576049E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5307254512E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4201671339E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1079022022E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1908866044E-01 + Wavefunction value for orbital 1 : -0.7299403275E-07 + Average local ionization energy (ALIE): 0.8889115661E+00 + Delta-g (under promolecular approximation): 0.7885088486E+00 + Delta-g (under Hirshfeld partition): 0.1058668822E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5292075100E+02 + ESP from electrons: -0.4544410097E+02 + Total ESP: 0.7476650031E+01 a.u. ( 0.2034500E+03 eV, 0.4691673E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1994931997E-16 0.1283695372E-14 0.1422473250E-15 + Norm of gradient is: 0.1291706656E-14 + + Components of Laplacian in x/y/z are: + -0.9933914928E+00 0.4472556795E+00 -0.7431455119E+00 + Total: -0.1289281325E+01 + + Hessian matrix: + -0.9933914928E+00 0.1686481544E+00 0.6368590667E-01 + 0.1686481544E+00 0.4472556795E+00 0.7021144537E+00 + 0.6368590667E-01 0.7021144537E+00 -0.7431455119E+00 + Eigenvalues of Hessian: -0.1071240935E+01 -0.1008666572E+01 0.7906261820E+00 + Eigenvectors(columns) of Hessian: + 0.2122200599E+00 0.9720632091E+00 -0.1002784310E+00 + -0.4294442099E+00 0.5924586321E-03 -0.9030931954E+00 + 0.8778042588E+00 -0.2347184836E+00 -0.4175726484E+00 + Determinant of Hessian: 0.8542912935E+00 + Ellipticity of electron density: 0.062037 + eta index: 1.354927 + + ---------------- CP 72, Type (3,-1) ---------------- + Connected atoms: 21(H ) -- 51(N ) + Position (Bohr): 1.385811963444 3.601036055974 -4.045894591238 + Position (Angstrom): 0.733340109651 1.905586216461 -2.140995215399 + Density of all electrons: 0.6957696530E-02 + Density of Alpha electrons: 0.3478848265E-02 + Density of Beta electrons: 0.3478848265E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5182169373E-02 + G(r) in X,Y,Z: 0.4047898077E-02 0.6038727428E-03 0.5303985536E-03 + Hamiltonian kinetic energy K(r): -0.1134323263E-02 + Potential energy density V(r): -0.4047846110E-02 + Energy density E(r) or H(r): 0.1134323263E-02 + Laplacian of electron density: 0.2526597055E-01 + Electron localization function (ELF): 0.1928416925E-01 + Localized orbital locator (LOL): 0.1231890453E+00 + Local information entropy: 0.2669211291E-03 + Reduced density gradient (RDG): 0.2066232270E-15 + Reduced density gradient with promolecular approximation: 0.2598450212E+00 + Sign(lambda2)*rho: -0.6957696530E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1224780647E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1094244654E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3596260112E-03 + Wavefunction value for orbital 1 : -0.4899012387E-05 + Average local ionization energy (ALIE): 0.4173657488E+00 + Delta-g (under promolecular approximation): 0.1564646363E-01 + Delta-g (under Hirshfeld partition): 0.1278938517E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4614427991E+02 + ESP from electrons: -0.4029404457E+02 + Total ESP: 0.5850235347E+01 a.u. ( 0.1591930E+03 eV, 0.3671081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2059984128E-17 -0.2439454888E-18 0.4336808690E-18 + Norm of gradient is: 0.2119227006E-17 + + Components of Laplacian in x/y/z are: + 0.3026276243E-01 -0.2293951269E-02 -0.2702840614E-02 + Total: 0.2526597055E-01 + + Hessian matrix: + 0.3026276243E-01 0.4513714587E-02 -0.9497294875E-02 + 0.4513714587E-02 -0.2293951269E-02 -0.1015786433E-02 + -0.9497294875E-02 -0.1015786433E-02 -0.2702840614E-02 + Eigenvalues of Hessian: -0.5257475558E-02 -0.2878412314E-02 0.3340185842E-01 + Eigenvectors(columns) of Hessian: + 0.2666380909E+00 0.1037571523E+00 0.9581954821E+00 + -0.7681078648E-01 -0.9887383926E+00 0.1284386784E+00 + 0.9607310922E+00 -0.1078463926E+00 -0.2556656489E+00 + Determinant of Hessian: 0.5054764155E-06 + Ellipticity of electron density: 0.826519 + eta index: 0.157401 + + ---------------- CP 73, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 12(C ) + Position (Bohr): 5.237159380197 2.622160077270 -6.135389495095 + Position (Angstrom): 2.771385393867 1.387587356231 -3.246708300818 + Density of all electrons: 0.3173931872E+00 + Density of Alpha electrons: 0.1586965936E+00 + Density of Beta electrons: 0.1586965936E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1056785914E+00 + G(r) in X,Y,Z: 0.3846842358E-01 0.4024684261E-01 0.2696332526E-01 + Hamiltonian kinetic energy K(r): 0.3104831831E+00 + Potential energy density V(r): -0.4161617745E+00 + Energy density E(r) or H(r): -0.3104831831E+00 + Laplacian of electron density: -0.8192183666E+00 + Electron localization function (ELF): 0.9415095319E+00 + Localized orbital locator (LOL): 0.8004972310E+00 + Local information entropy: 0.7783049959E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3173931872E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2240191376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6367468627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7685723940E-02 + Wavefunction value for orbital 1 : 0.9398033233E-06 + Average local ionization energy (ALIE): 0.5634370287E+00 + Delta-g (under promolecular approximation): 0.3953597538E+00 + Delta-g (under Hirshfeld partition): 0.5678786554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4357055713E+02 + ESP from electrons: -0.3895554110E+02 + Total ESP: 0.4615016033E+01 a.u. ( 0.1255810E+03 eV, 0.2895969E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1110223025E-15 -0.8673617380E-17 0.1283695372E-15 + Norm of gradient is: 0.1699409349E-15 + + Components of Laplacian in x/y/z are: + -0.1821732685E+00 -0.6398994397E+00 0.2854341658E-02 + Total: -0.8192183666E+00 + + Hessian matrix: + -0.1821732685E+00 0.4424907163E-01 -0.4373444862E+00 + 0.4424907163E-01 -0.6398994397E+00 -0.1699213504E-01 + -0.4373444862E+00 -0.1699213504E-01 0.2854341658E-02 + Eigenvalues of Hessian: -0.6466744930E+00 -0.5315958477E+00 0.3590519741E+00 + Eigenvectors(columns) of Hessian: + -0.1884871896E+00 0.7533645125E+00 -0.6300115005E+00 + 0.9768310994E+00 0.2100284924E+00 -0.4109787803E-01 + -0.1013586828E+00 0.6231612502E+00 0.7754975652E+00 + Determinant of Hessian: 0.1234311087E+00 + Ellipticity of electron density: 0.216478 + eta index: 1.801061 + + ---------------- CP 74, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 28(O ) + Position (Bohr): 2.651451007562 4.980746311184 1.211847861088 + Position (Angstrom): 1.403087449027 2.635697441167 0.641282271169 + Density of all electrons: 0.3304018180E+00 + Density of Alpha electrons: 0.1652009090E+00 + Density of Beta electrons: 0.1652009090E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4846082776E+00 + G(r) in X,Y,Z: 0.1324963336E+00 0.2230233048E+00 0.1290886392E+00 + Hamiltonian kinetic energy K(r): 0.5471622609E+00 + Potential energy density V(r): -0.1031770538E+01 + Energy density E(r) or H(r): -0.5471622609E+00 + Laplacian of electron density: -0.2502159332E+00 + Electron localization function (ELF): 0.4667455462E+00 + Localized orbital locator (LOL): 0.4833594980E+00 + Local information entropy: 0.8053959232E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3304018180E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3267591549E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1099157933E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3450165568E-02 + Wavefunction value for orbital 1 : 0.1486834175E-06 + Average local ionization energy (ALIE): 0.1075090769E+01 + Delta-g (under promolecular approximation): 0.3402740435E+00 + Delta-g (under Hirshfeld partition): 0.4403530687E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5216242797E+02 + ESP from electrons: -0.4501955063E+02 + Total ESP: 0.7142877336E+01 a.u. ( 0.1943676E+03 eV, 0.4482227E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2471980953E-14 0.1278144257E-13 0.2095545959E-14 + Norm of gradient is: 0.1318587414E-13 + + Components of Laplacian in x/y/z are: + -0.6793550898E+00 0.1129633740E+01 -0.7004945836E+00 + Total: -0.2502159332E+00 + + Hessian matrix: + -0.6793550898E+00 -0.3603201255E+00 -0.5640792562E-01 + -0.3603201255E+00 0.1129633740E+01 0.2998716813E+00 + -0.5640792562E-01 0.2998716813E+00 -0.7004945836E+00 + Eigenvalues of Hessian: -0.7494904429E+00 -0.7473045411E+00 0.1246579051E+01 + Eigenvectors(columns) of Hessian: + 0.7013582692E+00 0.6880976360E+00 -0.1860597257E+00 + 0.2415073484E+00 0.1619515497E-01 0.9702638392E+00 + -0.6706495201E+00 0.7254373579E+00 0.1548220296E+00 + Determinant of Hessian: 0.6982059489E+00 + Ellipticity of electron density: 0.002925 + eta index: 0.601238 + + ---------------- CP 75, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 33(H ) + Position (Bohr): -3.948120037331 6.856425836281 5.037567081349 + Position (Angstrom): -2.089255149665 3.628264300806 2.665765697845 + Density of all electrons: 0.2738441627E+00 + Density of Alpha electrons: 0.1369220814E+00 + Density of Beta electrons: 0.1369220814E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4551404050E-01 + G(r) in X,Y,Z: 0.1917356608E-01 0.1553173811E-01 0.1080873631E-01 + Hamiltonian kinetic energy K(r): 0.2915153194E+00 + Potential energy density V(r): -0.3370293599E+00 + Energy density E(r) or H(r): -0.2915153194E+00 + Laplacian of electron density: -0.9840051158E+00 + Electron localization function (ELF): 0.9814978519E+00 + Localized orbital locator (LOL): 0.8792998061E+00 + Local information entropy: 0.6861579190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2738441627E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1824190837E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1477711232E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8348473855E-02 + Wavefunction value for orbital 1 : -0.3575386369E-06 + Average local ionization energy (ALIE): 0.4593050194E+00 + Delta-g (under promolecular approximation): 0.2795932345E+00 + Delta-g (under Hirshfeld partition): 0.4891760546E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3577622858E+02 + ESP from electrons: -0.3202856555E+02 + Total ESP: 0.3747663030E+01 a.u. ( 0.1019791E+03 eV, 0.2351696E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9367506770E-16 0.2775557562E-16 0.9887923813E-16 + Norm of gradient is: 0.1390053741E-15 + + Components of Laplacian in x/y/z are: + -0.6063500615E+00 -0.3175620307E+00 -0.6009302357E-01 + Total: -0.9840051158E+00 + + Hessian matrix: + -0.6063500615E+00 0.1449456944E+00 0.1932810395E+00 + 0.1449456944E+00 -0.3175620307E+00 0.4562752001E+00 + 0.1932810395E+00 0.4562752001E+00 -0.6009302357E-01 + Eigenvalues of Hessian: -0.6678242066E+00 -0.6626945583E+00 0.3465136491E+00 + Eigenvectors(columns) of Hessian: + -0.9482082665E+00 -0.2012478683E+00 0.2457648852E+00 + -0.2053760080E-01 0.8109208286E+00 0.5847953631E+00 + 0.3169846846E+00 -0.5494603765E+00 0.7730549815E+00 + Determinant of Hessian: 0.1533542821E+00 + Ellipticity of electron density: 0.007741 + eta index: 1.927267 + + ---------------- CP 76, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 25(C ) + Position (Bohr): -0.945398734600 5.824536721534 2.450514315956 + Position (Angstrom): -0.500283465567 3.082212097104 1.296756330995 + Density of all electrons: 0.2913114264E+00 + Density of Alpha electrons: 0.1456557132E+00 + Density of Beta electrons: 0.1456557132E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8435261797E-01 + G(r) in X,Y,Z: 0.1988188931E-01 0.2202367822E-01 0.4244705044E-01 + Hamiltonian kinetic energy K(r): 0.2627092544E+00 + Potential energy density V(r): -0.3470618724E+00 + Energy density E(r) or H(r): -0.2627092544E+00 + Laplacian of electron density: -0.7134265458E+00 + Electron localization function (ELF): 0.9499571680E+00 + Localized orbital locator (LOL): 0.8133440848E+00 + Local information entropy: 0.7233983878E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2913114264E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2038316187E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4076534304E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8885491966E-02 + Wavefunction value for orbital 1 : -0.2268832213E-05 + Average local ionization energy (ALIE): 0.5460846139E+00 + Delta-g (under promolecular approximation): 0.3663609928E+00 + Delta-g (under Hirshfeld partition): 0.5334929554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4744275938E+02 + ESP from electrons: -0.4226238190E+02 + Total ESP: 0.5180377473E+01 a.u. ( 0.1409652E+03 eV, 0.3250739E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 -0.4163336342E-16 0.1214306433E-16 + Norm of gradient is: 0.8778797778E-16 + + Components of Laplacian in x/y/z are: + -0.4897699550E-01 -0.2153886092E+00 -0.4490609411E+00 + Total: -0.7134265458E+00 + + Hessian matrix: + -0.4897699550E-01 0.4269932376E+00 -0.1508573300E+00 + 0.4269932376E+00 -0.2153886092E+00 -0.1625687106E+00 + -0.1508573300E+00 -0.1625687106E+00 -0.4490609411E+00 + Eigenvalues of Hessian: -0.5788418629E+00 -0.4970316790E+00 0.3624469961E+00 + Eigenvectors(columns) of Hessian: + 0.5189753057E+00 0.4286232518E+00 -0.7395584764E+00 + -0.7729537370E+00 -0.1340986742E+00 -0.6201290721E+00 + -0.3649755506E+00 0.8934761629E+00 0.2617120438E+00 + Determinant of Hessian: 0.1042769950E+00 + Ellipticity of electron density: 0.164598 + eta index: 1.597039 + + ---------------- CP 77, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 35(H ) + Position (Bohr): -4.954501302306 6.812327938765 3.203312648151 + Position (Angstrom): -2.621809180569 3.604928698392 1.695120052799 + Density of all electrons: 0.2711380084E+00 + Density of Alpha electrons: 0.1355690042E+00 + Density of Beta electrons: 0.1355690042E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490927058E-01 + G(r) in X,Y,Z: 0.1635898248E-01 0.1604570126E-01 0.1250458684E-01 + Hamiltonian kinetic energy K(r): 0.2876437427E+00 + Potential energy density V(r): -0.3325530133E+00 + Energy density E(r) or H(r): -0.2876437427E+00 + Laplacian of electron density: -0.9709378885E+00 + Electron localization function (ELF): 0.9813820587E+00 + Localized orbital locator (LOL): 0.8789623827E+00 + Local information entropy: 0.6803528706E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2711380084E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1811786311E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9432029698E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8573546358E-02 + Wavefunction value for orbital 1 : -0.1203350723E-04 + Average local ionization energy (ALIE): 0.4601234004E+00 + Delta-g (under promolecular approximation): 0.2814741264E+00 + Delta-g (under Hirshfeld partition): 0.4878330024E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3644272024E+02 + ESP from electrons: -0.3256064989E+02 + Total ESP: 0.3882070351E+01 a.u. ( 0.1056365E+03 eV, 0.2436038E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3313321839E-15 0.2220446049E-15 -0.1127570259E-15 + Norm of gradient is: 0.4144863925E-15 + + Components of Laplacian in x/y/z are: + -0.3738872983E+00 -0.3536935154E+00 -0.2433570747E+00 + Total: -0.9709378885E+00 + + Hessian matrix: + -0.3738872983E+00 -0.2915501596E+00 0.3437610171E+00 + -0.2915501596E+00 -0.3536935154E+00 -0.3534079521E+00 + 0.3437610171E+00 -0.3534079521E+00 -0.2433570747E+00 + Eigenvalues of Hessian: -0.6586584750E+00 -0.6549702911E+00 0.3426908777E+00 + Eigenvectors(columns) of Hessian: + 0.6893876288E+00 -0.4911678119E+00 0.5324461267E+00 + -0.1597346627E+00 -0.8200045422E+00 -0.5496156733E+00 + -0.7065617700E+00 -0.2938481433E+00 0.6437575117E+00 + Determinant of Hessian: 0.1478374386E+00 + Ellipticity of electron density: 0.005631 + eta index: 1.922019 + + ---------------- CP 78, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 21(H ) + Position (Bohr): 3.791490934219 3.675968934189 -4.738382711228 + Position (Angstrom): 2.006370597734 1.945238987960 -2.507444147318 + Density of all electrons: 0.2849331780E+00 + Density of Alpha electrons: 0.1424665890E+00 + Density of Beta electrons: 0.1424665890E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3625398855E-01 + G(r) in X,Y,Z: 0.1392153326E-01 0.7011527244E-02 0.1532092805E-01 + Hamiltonian kinetic energy K(r): 0.3087757335E+00 + Potential energy density V(r): -0.3450297221E+00 + Energy density E(r) or H(r): -0.3087757335E+00 + Laplacian of electron density: -0.1090086980E+01 + Electron localization function (ELF): 0.9896292599E+00 + Localized orbital locator (LOL): 0.9071604663E+00 + Local information entropy: 0.7098450918E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2849331780E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806817713E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6155838995E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1222623849E-01 + Wavefunction value for orbital 1 : -0.1521110293E-05 + Average local ionization energy (ALIE): 0.4827486141E+00 + Delta-g (under promolecular approximation): 0.2932166543E+00 + Delta-g (under Hirshfeld partition): 0.5224425008E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4467001476E+02 + ESP from electrons: -0.3932803692E+02 + Total ESP: 0.5341977843E+01 a.u. ( 0.1453626E+03 eV, 0.3352145E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4640385298E-16 0.7806255642E-16 -0.1457167720E-15 + Norm of gradient is: 0.1716987418E-15 + + Components of Laplacian in x/y/z are: + -0.4878650343E+00 0.3621249035E-01 -0.6384344361E+00 + Total: -0.1090086980E+01 + + Hessian matrix: + -0.4878650343E+00 -0.4257416059E+00 -0.1384721078E+00 + -0.4257416059E+00 0.3621249035E-01 0.2654454478E+00 + -0.1384721078E+00 0.2654454478E+00 -0.6384344361E+00 + Eigenvalues of Hessian: -0.7350878871E+00 -0.7184890271E+00 0.3634899342E+00 + Eigenvectors(columns) of Hessian: + -0.4734535670E+00 -0.7478319986E+00 -0.4653912566E+00 + -0.5087865841E+00 -0.1991113843E+00 0.8375505170E+00 + 0.7190117744E+00 -0.6333261075E+00 0.2862168930E+00 + Determinant of Hessian: 0.1919781469E+00 + Ellipticity of electron density: 0.023102 + eta index: 2.022306 + + ---------------- CP 79, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 24(C ) + Position (Bohr): 1.239909669060 6.213889813114 1.721980813749 + Position (Angstrom): 0.656131940445 3.288248880162 0.911233004248 + Density of all electrons: 0.2864716561E+00 + Density of Alpha electrons: 0.1432358281E+00 + Density of Beta electrons: 0.1432358281E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8369957177E-01 + G(r) in X,Y,Z: 0.1150049686E-01 0.2810362457E-01 0.4409545034E-01 + Hamiltonian kinetic energy K(r): 0.2546919132E+00 + Potential energy density V(r): -0.3383914850E+00 + Energy density E(r) or H(r): -0.2546919132E+00 + Laplacian of electron density: -0.6839693657E+00 + Electron localization function (ELF): 0.9480061448E+00 + Localized orbital locator (LOL): 0.8102656450E+00 + Local information entropy: 0.7131189322E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2864716561E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2008041441E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3716963674E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8289197512E-02 + Wavefunction value for orbital 1 : -0.1662722668E-05 + Average local ionization energy (ALIE): 0.5429684708E+00 + Delta-g (under promolecular approximation): 0.3573732231E+00 + Delta-g (under Hirshfeld partition): 0.5258679915E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4738514776E+02 + ESP from electrons: -0.4218992495E+02 + Total ESP: 0.5195222815E+01 a.u. ( 0.1413692E+03 eV, 0.3260054E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2949029909E-16 -0.2220446049E-15 -0.4770489559E-16 + Norm of gradient is: 0.2290179936E-15 + + Components of Laplacian in x/y/z are: + 0.1977088605E+00 -0.4643850805E+00 -0.4172931458E+00 + Total: -0.6839693657E+00 + + Hessian matrix: + 0.1977088605E+00 -0.2774156144E+00 -0.2047127115E+00 + -0.2774156144E+00 -0.4643850805E+00 0.7536087553E-01 + -0.2047127115E+00 0.7536087553E-01 -0.4172931458E+00 + Eigenvalues of Hessian: -0.5652623794E+00 -0.4785196846E+00 0.3598126982E+00 + Eigenvectors(columns) of Hessian: + -0.3394740945E+00 0.2572892499E+00 -0.9047428259E+00 + -0.9405686698E+00 -0.8326453435E-01 0.3292378998E+00 + 0.9376382165E-02 0.9627404942E+00 0.2702643599E+00 + Determinant of Hessian: 0.9732544006E-01 + Ellipticity of electron density: 0.181273 + eta index: 1.570991 + + ---------------- CP 80, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 20(H ) + Position (Bohr): 6.262355240496 3.767949176523 -7.773306607630 + Position (Angstrom): 3.313895679850 1.993912836057 -4.113456710120 + Density of all electrons: 0.2848264446E+00 + Density of Alpha electrons: 0.1424132223E+00 + Density of Beta electrons: 0.1424132223E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4003918506E-01 + G(r) in X,Y,Z: 0.1845012678E-01 0.6801173999E-02 0.1478788428E-01 + Hamiltonian kinetic energy K(r): 0.3109818097E+00 + Potential energy density V(r): -0.3510209948E+00 + Energy density E(r) or H(r): -0.3109818097E+00 + Laplacian of electron density: -0.1083770499E+01 + Electron localization function (ELF): 0.9873644740E+00 + Localized orbital locator (LOL): 0.8983946414E+00 + Local information entropy: 0.7096178544E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2848264446E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1843195415E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3860914938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8083179991E-02 + Wavefunction value for orbital 1 : 0.3729804081E-06 + Average local ionization energy (ALIE): 0.4895354521E+00 + Delta-g (under promolecular approximation): 0.2922243745E+00 + Delta-g (under Hirshfeld partition): 0.5157889730E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3563185701E+02 + ESP from electrons: -0.3187633316E+02 + Total ESP: 0.3755523848E+01 a.u. ( 0.1021930E+03 eV, 0.2356629E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6071532166E-17 -0.2029626467E-15 -0.1014813233E-15 + Norm of gradient is: 0.2270003490E-15 + + Components of Laplacian in x/y/z are: + -0.6873122459E+00 0.5714295021E-01 -0.4536012029E+00 + Total: -0.1083770499E+01 + + Hessian matrix: + -0.6873122459E+00 0.1533049409E+00 -0.8494009157E-01 + 0.1533049409E+00 0.5714295021E-01 -0.4531232757E+00 + -0.8494009157E-01 -0.4531232757E+00 -0.4536012029E+00 + Eigenvalues of Hessian: -0.7216302383E+00 -0.7135972941E+00 0.3514570338E+00 + Eigenvectors(columns) of Hessian: + 0.6292469244E+00 -0.7591985180E+00 -0.1663307499E+00 + -0.4796784145E+00 -0.2109747837E+00 -0.8517031521E+00 + -0.6115201769E+00 -0.6157168594E+00 0.4969263752E+00 + Determinant of Hessian: 0.1809839894E+00 + Ellipticity of electron density: 0.011257 + eta index: 2.053253 + + ---------------- CP 81, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 53(N ) + Position (Bohr): -0.533749473779 6.914913414325 0.325066587800 + Position (Angstrom): -0.282448057855 3.659214594228 0.172017830290 + Density of all electrons: 0.6666266357E-01 + Density of Alpha electrons: 0.3333133178E-01 + Density of Beta electrons: 0.3333133178E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4526928271E-01 + G(r) in X,Y,Z: 0.9146839497E-02 0.6483485168E-02 0.2963895805E-01 + Hamiltonian kinetic energy K(r): 0.1194596143E-01 + Potential energy density V(r): -0.5721524414E-01 + Energy density E(r) or H(r): -0.1194596143E-01 + Laplacian of electron density: 0.1332932851E+00 + Electron localization function (ELF): 0.3256910871E+00 + Localized orbital locator (LOL): 0.4100766263E+00 + Local information entropy: 0.2011596864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.7452595718E-01 + Sign(lambda2)*rho: -0.6666266357E-01 + Sign(lambda2)*rho with promolecular approximation: -0.7125504600E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1738174998E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1527725147E-02 + Wavefunction value for orbital 1 : -0.3446433061E-05 + Average local ionization energy (ALIE): 0.4548887459E+00 + Delta-g (under promolecular approximation): 0.1301286571E+00 + Delta-g (under Hirshfeld partition): 0.1435009889E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4405049036E+02 + ESP from electrons: -0.3968679257E+02 + Total ESP: 0.4363697782E+01 a.u. ( 0.1187423E+03 eV, 0.2738264E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2428612866E-16 0.5204170428E-17 -0.3382710778E-16 + Norm of gradient is: 0.4196632765E-16 + + Components of Laplacian in x/y/z are: + -0.3810468777E-01 -0.6966238866E-01 0.2410603616E+00 + Total: 0.1332932851E+00 + + Hessian matrix: + -0.3810468777E-01 -0.2146010152E-01 0.1059437113E+00 + -0.2146010152E-01 -0.6966238866E-01 -0.6395028578E-01 + 0.1059437113E+00 -0.6395028578E-01 0.2410603616E+00 + Eigenvalues of Hessian: -0.8233563195E-01 -0.7375692172E-01 0.2893858388E+00 + Eigenvectors(columns) of Hessian: + 0.5264218522E-01 -0.9481489468E+00 0.3134363971E+00 + 0.9827846569E+00 -0.6473011618E-02 -0.1846413232E+00 + 0.1770963535E+00 0.3177604047E+00 0.9314854839E+00 + Determinant of Hessian: 0.1757388908E-02 + Ellipticity of electron density: 0.116311 + eta index: 0.284519 + + ---------------- CP 82, Type (3,-1) ---------------- + Connected atoms: 52(N ) -- 53(N ) + Position (Bohr): -1.248705299815 6.385255069910 -1.960290422165 + Position (Angstrom): -0.660786387796 3.378931468799 -1.037341018161 + Density of all electrons: 0.5374090497E+00 + Density of Alpha electrons: 0.2687045249E+00 + Density of Beta electrons: 0.2687045249E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4900164823E+00 + G(r) in X,Y,Z: 0.2443482368E+00 0.5399626934E-01 0.1916719762E+00 + Hamiltonian kinetic energy K(r): 0.8184764559E+00 + Potential energy density V(r): -0.1308492938E+01 + Energy density E(r) or H(r): -0.8184764559E+00 + Laplacian of electron density: -0.1313839894E+01 + Electron localization function (ELF): 0.8124623093E+00 + Localized orbital locator (LOL): 0.6754775595E+00 + Local information entropy: 0.1215283703E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5374090497E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4211131690E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5280715487E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1538637277E-01 + Wavefunction value for orbital 1 : 0.2961018516E-06 + Average local ionization energy (ALIE): 0.8918976879E+00 + Delta-g (under promolecular approximation): 0.8061922921E+00 + Delta-g (under Hirshfeld partition): 0.1082553520E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4893603675E+02 + ESP from electrons: -0.4279444385E+02 + Total ESP: 0.6141592902E+01 a.u. ( 0.1671212E+03 eV, 0.3853911E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7979727989E-16 -0.1645818898E-15 -0.1040834086E-15 + Norm of gradient is: 0.2104475238E-15 + + Components of Laplacian in x/y/z are: + -0.1004076565E+01 0.4128031779E+00 -0.7225665069E+00 + Total: -0.1313839894E+01 + + Hessian matrix: + -0.1004076565E+01 0.1669092622E+00 0.6652526442E-01 + 0.1669092622E+00 0.4128031779E+00 0.7481237746E+00 + 0.6652526442E-01 0.7481237746E+00 -0.7225665069E+00 + Eigenvalues of Hessian: -0.1096837002E+01 -0.1019003786E+01 0.8020008938E+00 + Eigenvectors(columns) of Hessian: + 0.1898090402E+00 0.9768497330E+00 -0.9867688402E-01 + -0.4527273250E+00 -0.2101820854E-02 -0.8916465396E+00 + 0.8712120852E+00 -0.2139162956E+00 -0.4418476220E+00 + Determinant of Hessian: 0.8963812075E+00 + Ellipticity of electron density: 0.076382 + eta index: 1.367626 + + ---------------- CP 83, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 23(C ) + Position (Bohr): 3.531749144192 6.779992496418 1.010642065051 + Position (Angstrom): 1.868921161733 3.587817519198 0.534808749205 + Density of all electrons: 0.2534689662E+00 + Density of Alpha electrons: 0.1267344831E+00 + Density of Beta electrons: 0.1267344831E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6054398323E-01 + G(r) in X,Y,Z: 0.1741755015E-01 0.1626087170E-01 0.2686556138E-01 + Hamiltonian kinetic energy K(r): 0.2073340072E+00 + Potential energy density V(r): -0.2678779904E+00 + Energy density E(r) or H(r): -0.2073340072E+00 + Laplacian of electron density: -0.5871600958E+00 + Electron localization function (ELF): 0.9586271594E+00 + Localized orbital locator (LOL): 0.8280121430E+00 + Local information entropy: 0.6422053887E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2534689662E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1803777246E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2025119058E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6059313902E-02 + Wavefunction value for orbital 1 : 0.9855117744E-07 + Average local ionization energy (ALIE): 0.5127204226E+00 + Delta-g (under promolecular approximation): 0.3130438688E+00 + Delta-g (under Hirshfeld partition): 0.4732188728E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4310902303E+02 + ESP from electrons: -0.3859562487E+02 + Total ESP: 0.4513398164E+01 a.u. ( 0.1228158E+03 eV, 0.2832202E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.6245004514E-16 -0.6938893904E-17 + Norm of gradient is: 0.7177647666E-16 + + Components of Laplacian in x/y/z are: + -0.8424030853E-01 -0.9535856672E-01 -0.4075612205E+00 + Total: -0.5871600958E+00 + + Hessian matrix: + -0.8424030853E-01 0.3826001589E+00 -0.1256357659E+00 + 0.3826001589E+00 -0.9535856672E-01 -0.1324382102E+00 + -0.1256357659E+00 -0.1324382102E+00 -0.4075612205E+00 + Eigenvalues of Hessian: -0.4740693185E+00 -0.4506098296E+00 0.3375190522E+00 + Eigenvectors(columns) of Hessian: + 0.6337693117E+00 0.3485980635E+00 -0.6905185368E+00 + -0.7298675393E+00 -0.2615429039E-01 -0.6830880822E+00 + -0.2561832050E+00 0.9369073291E+00 0.2378546242E+00 + Determinant of Hessian: 0.7210091944E-01 + Ellipticity of electron density: 0.052062 + eta index: 1.404571 + + ---------------- CP 84, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 32(H ) + Position (Bohr): -0.059040479622 7.904059765519 2.458797110548 + Position (Angstrom): -0.031242876337 4.182648301528 1.301139397136 + Density of all electrons: 0.2850857570E+00 + Density of Alpha electrons: 0.1425428785E+00 + Density of Beta electrons: 0.1425428785E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4032412414E-01 + G(r) in X,Y,Z: 0.1821002054E-01 0.3849371010E-02 0.1826473259E-01 + Hamiltonian kinetic energy K(r): 0.3108728645E+00 + Potential energy density V(r): -0.3511969886E+00 + Energy density E(r) or H(r): -0.3108728645E+00 + Laplacian of electron density: -0.1082194961E+01 + Electron localization function (ELF): 0.9872246635E+00 + Localized orbital locator (LOL): 0.8978846490E+00 + Local information entropy: 0.7101699099E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2850857570E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1834850711E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2356278179E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1040342676E-01 + Wavefunction value for orbital 1 : 0.2390116578E-05 + Average local ionization energy (ALIE): 0.4794490634E+00 + Delta-g (under promolecular approximation): 0.2936880998E+00 + Delta-g (under Hirshfeld partition): 0.5188911152E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4032334368E+02 + ESP from electrons: -0.3602387702E+02 + Total ESP: 0.4299466668E+01 a.u. ( 0.1169944E+03 eV, 0.2697958E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 -0.2255140519E-16 0.3816391647E-16 + Norm of gradient is: 0.4463332596E-16 + + Components of Laplacian in x/y/z are: + -0.7143523103E+00 0.2665422623E+00 -0.6343849132E+00 + Total: -0.1082194961E+01 + + Hessian matrix: + -0.7143523103E+00 -0.7839656182E-01 -0.1986718966E-01 + -0.7839656182E-01 0.2665422623E+00 0.2819112925E+00 + -0.1986718966E-01 0.2819112925E+00 -0.6343849132E+00 + Eigenvalues of Hessian: -0.7215079276E+00 -0.7142893789E+00 0.3536023452E+00 + Eigenvectors(columns) of Hessian: + -0.9227443579E+00 0.3779500610E+00 -0.7547583313E-01 + -0.1716700995E+00 -0.2277177272E+00 0.9584748372E+00 + 0.3450684380E+00 0.8973841920E+00 0.2750079726E+00 + Determinant of Hessian: 0.1822344316E+00 + Ellipticity of electron density: 0.010106 + eta index: 2.040450 + + ---------------- CP 85, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 31(H ) + Position (Bohr): 5.497953882250 7.117586548778 0.148620532448 + Position (Angstrom): 2.909391901083 3.766464598243 0.078646598844 + Density of all electrons: 0.2775518603E+00 + Density of Alpha electrons: 0.1387759302E+00 + Density of Beta electrons: 0.1387759302E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4303995900E-01 + G(r) in X,Y,Z: 0.1001105921E-01 0.1536225083E-01 0.1766664896E-01 + Hamiltonian kinetic energy K(r): 0.2978438602E+00 + Potential energy density V(r): -0.3408838192E+00 + Energy density E(r) or H(r): -0.2978438602E+00 + Laplacian of electron density: -0.1019215605E+01 + Electron localization function (ELF): 0.9841370694E+00 + Localized orbital locator (LOL): 0.8873668515E+00 + Local information entropy: 0.6940956933E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2775518603E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1821325943E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3701049705E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9016876283E-02 + Wavefunction value for orbital 1 : -0.1097140825E-05 + Average local ionization energy (ALIE): 0.4645217357E+00 + Delta-g (under promolecular approximation): 0.2873970961E+00 + Delta-g (under Hirshfeld partition): 0.5024008499E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3773865205E+02 + ESP from electrons: -0.3359481772E+02 + Total ESP: 0.4143834339E+01 a.u. ( 0.1127595E+03 eV, 0.2600297E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1006139616E-15 -0.1092875790E-15 -0.1049507703E-15 + Norm of gradient is: 0.1818835022E-15 + + Components of Laplacian in x/y/z are: + -0.4211504593E-01 -0.4742806207E+00 -0.5028199383E+00 + Total: -0.1019215605E+01 + + Hessian matrix: + -0.4211504593E-01 -0.3677303148E+00 -0.3383873166E+00 + -0.3677303148E+00 -0.4742806207E+00 0.1952931559E+00 + -0.3383873166E+00 0.1952931559E+00 -0.5028199383E+00 + Eigenvalues of Hessian: -0.6852794482E+00 -0.6817112320E+00 0.3477750753E+00 + Eigenvectors(columns) of Hessian: + -0.3122173786E+00 0.5300051145E+00 -0.7884255749E+00 + -0.8785995783E+00 0.1545891394E+00 0.4518461895E+00 + 0.3613628225E+00 0.8337846104E+00 0.4173968543E+00 + Determinant of Hessian: 0.1624675421E+00 + Ellipticity of electron density: 0.005234 + eta index: 1.970467 + + ---------------- CP 86, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 29(H ) + Position (Bohr): 4.871005013914 8.344213240967 1.749356734261 + Position (Angstrom): 2.577624847557 4.415567490035 0.925719717511 + Density of all electrons: 0.2713487330E+00 + Density of Alpha electrons: 0.1356743665E+00 + Density of Beta electrons: 0.1356743665E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4537813664E-01 + G(r) in X,Y,Z: 0.1982421294E-01 0.1744603910E-01 0.8107884597E-02 + Hamiltonian kinetic energy K(r): 0.2873555864E+00 + Potential energy density V(r): -0.3327337230E+00 + Energy density E(r) or H(r): -0.2873555864E+00 + Laplacian of electron density: -0.9679097989E+00 + Electron localization function (ELF): 0.9810469976E+00 + Localized orbital locator (LOL): 0.8779918378E+00 + Local information entropy: 0.6808052520E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2713487330E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1814295835E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2771494353E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7844361498E-02 + Wavefunction value for orbital 1 : 0.1490974731E-05 + Average local ionization energy (ALIE): 0.4726516466E+00 + Delta-g (under promolecular approximation): 0.2794768083E+00 + Delta-g (under Hirshfeld partition): 0.4861597023E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3555057076E+02 + ESP from electrons: -0.3173421534E+02 + Total ESP: 0.3816355421E+01 a.u. ( 0.1038483E+03 eV, 0.2394801E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1370431546E-15 -0.1266348137E-15 0.3816391647E-16 + Norm of gradient is: 0.1904565221E-15 + + Components of Laplacian in x/y/z are: + -0.5602902702E+00 -0.4178746769E+00 0.1025514814E-01 + Total: -0.9679097989E+00 + + Hessian matrix: + -0.5602902702E+00 0.1506843457E+00 0.2559534601E+00 + 0.1506843457E+00 -0.4178746769E+00 0.3975777017E+00 + 0.2559534601E+00 0.3975777017E+00 0.1025514814E-01 + Eigenvalues of Hessian: -0.6586837768E+00 -0.6543863926E+00 0.3451603704E+00 + Eigenvectors(columns) of Hessian: + -0.8364963678E+00 -0.4506957747E+00 0.3116843680E+00 + -0.2667997378E+00 0.8318010004E+00 0.4867494178E+00 + 0.4786352750E+00 -0.3240068124E+00 0.8160440301E+00 + Determinant of Hessian: 0.1487757517E+00 + Ellipticity of electron density: 0.006567 + eta index: 1.908341 + + ---------------- CP 87, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 30(H ) + Position (Bohr): 3.998126280001 8.593768052006 -0.141103868093 + Position (Angstrom): 2.115717313689 4.547626208908 -0.074668951365 + Density of all electrons: 0.2739213871E+00 + Density of Alpha electrons: 0.1369606935E+00 + Density of Beta electrons: 0.1369606935E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4373171585E-01 + G(r) in X,Y,Z: 0.1718863609E-01 0.1282423548E-01 0.1371884428E-01 + Hamiltonian kinetic energy K(r): 0.2927394069E+00 + Potential energy density V(r): -0.3364711228E+00 + Energy density E(r) or H(r): -0.2927394069E+00 + Laplacian of electron density: -0.9960307643E+00 + Electron localization function (ELF): 0.9829097549E+00 + Localized orbital locator (LOL): 0.8835240168E+00 + Local information entropy: 0.6863234325E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2739213871E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1813512498E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2241338569E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8361516713E-02 + Wavefunction value for orbital 1 : 0.2363548308E-05 + Average local ionization energy (ALIE): 0.4700615363E+00 + Delta-g (under promolecular approximation): 0.2857418512E+00 + Delta-g (under Hirshfeld partition): 0.4959122358E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3687873748E+02 + ESP from electrons: -0.3291372084E+02 + Total ESP: 0.3965016649E+01 a.u. ( 0.1078936E+03 eV, 0.2488088E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.1144917494E-15 -0.2636779683E-15 + Norm of gradient is: 0.2874620526E-15 + + Components of Laplacian in x/y/z are: + -0.5447060142E+00 -0.2013102224E+00 -0.2500145277E+00 + Total: -0.9960307643E+00 + + Hessian matrix: + -0.5447060142E+00 -0.2435794491E+00 0.2315006851E+00 + -0.2435794491E+00 -0.2013102224E+00 -0.4397271909E+00 + 0.2315006851E+00 -0.4397271909E+00 -0.2500145277E+00 + Eigenvalues of Hessian: -0.6721277011E+00 -0.6659815422E+00 0.3420784790E+00 + Eigenvectors(columns) of Hessian: + -0.9288718087E+00 0.1078460908E+00 -0.3543534727E+00 + -0.1763266426E+00 0.7125751523E+00 0.6790769967E+00 + 0.3257392793E+00 0.6932574363E+00 -0.6428748314E+00 + Determinant of Hessian: 0.1531227570E+00 + Ellipticity of electron density: 0.009229 + eta index: 1.964835 + + ---------------- CP 88, Type (3,+3) ---------------- + Position (Bohr): -1.597537168017 -0.277364587154 3.509396150240 + Position (Angstrom): -0.845380262885 -0.146775018633 1.857092466738 + Density of all electrons: 0.5256400613E-02 + Density of Alpha electrons: 0.2628200306E-02 + Density of Beta electrons: 0.2628200306E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5248862378E-02 + G(r) in X,Y,Z: 0.1930933115E-02 0.1797942725E-02 0.1519986538E-02 + Hamiltonian kinetic energy K(r): -0.1566930351E-02 + Potential energy density V(r): -0.3681932027E-02 + Energy density E(r) or H(r): 0.1566930351E-02 + Laplacian of electron density: 0.2726317092E-01 + Electron localization function (ELF): 0.7471220103E-02 + Localized orbital locator (LOL): 0.7997435802E-01 + Local information entropy: 0.2069938117E-03 + Reduced density gradient (RDG): 0.5494071895E-15 + Reduced density gradient with promolecular approximation: 0.2333530716E+00 + Sign(lambda2)*rho: 0.5256400613E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9944117282E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1822067257E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5612026871E-03 + Wavefunction value for orbital 1 : -0.2808699268E-04 + Average local ionization energy (ALIE): 0.4346639178E+00 + Delta-g (under promolecular approximation): 0.1564143318E-01 + Delta-g (under Hirshfeld partition): 0.9575603195E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4874119339E+02 + ESP from electrons: -0.4270978257E+02 + Total ESP: 0.6031410816E+01 a.u. ( 0.1641230E+03 eV, 0.3784771E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1084202172E-18 0.2168404345E-18 0.2818925648E-17 + Norm of gradient is: 0.2829331463E-17 + + Components of Laplacian in x/y/z are: + 0.1084123108E-01 0.9609297008E-02 0.6812642827E-02 + Total: 0.2726317092E-01 + + Hessian matrix: + 0.1084123108E-01 0.4185669325E-02 0.2951250945E-02 + 0.4185669325E-02 0.9609297008E-02 -0.1028023066E-02 + 0.2951250945E-02 -0.1028023066E-02 0.6812642827E-02 + Eigenvalues of Hessian: 0.3568323948E-02 0.8897826653E-02 0.1479702031E-01 + Eigenvectors(columns) of Hessian: + -0.5566348722E+00 -0.2842559033E+00 -0.7806127083E+00 + 0.4987435766E+00 0.6371236743E+00 -0.5876463805E+00 + 0.6643887896E+00 -0.7164300420E+00 -0.2128744491E+00 + Determinant of Hessian: 0.4698102474E-06 + Ellipticity of electron density: -0.598967 + eta index: 0.241152 + + ---------------- CP 89, Type (3,+1) ---------------- + Position (Bohr): 0.648664471040 0.301647405095 -0.301957920474 + Position (Angstrom): 0.343258455597 0.159624932504 -0.159789250166 + Density of all electrons: 0.1246047491E+02 + Density of Alpha electrons: 0.6230237455E+01 + Density of Beta electrons: 0.6230237455E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2268952799E+03 + G(r) in X,Y,Z: 0.8221433553E+02 0.1029334616E+03 0.4174748277E+02 + Hamiltonian kinetic energy K(r): 0.2516420631E+03 + Potential energy density V(r): -0.4785373430E+03 + Energy density E(r) or H(r): -0.2516420631E+03 + Laplacian of electron density: -0.9898713280E+02 + Electron localization function (ELF): 0.4180083474E+00 + Localized orbital locator (LOL): 0.4587248158E+00 + Local information entropy: 0.1398570584E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246047491E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630583593E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6691542935E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1014456692E+02 + Wavefunction value for orbital 1 : 0.4390065703E-05 + Average local ionization energy (ALIE): 0.6930140787E+01 + Delta-g (under promolecular approximation): 0.1783532022E-02 + Delta-g (under Hirshfeld partition): 0.3239660692E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1761019021E+03 + ESP from electrons: -0.7995138779E+02 + Total ESP: 0.9615051429E+02 a.u. ( 0.2616389E+04 eV, 0.6033541E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 -0.5329070518E-14 0.5329070518E-14 + Norm of gradient is: 0.1035785128E-13 + + Components of Laplacian in x/y/z are: + -0.5863716593E+01 0.1814050310E+03 -0.2745284472E+03 + Total: -0.9898713280E+02 + + Hessian matrix: + -0.5863716593E+01 0.1114786195E+02 -0.3793489232E+03 + 0.1114786195E+02 0.1814050310E+03 -0.3665184232E+01 + -0.3793489232E+03 -0.3665184232E+01 -0.2745284472E+03 + Eigenvalues of Hessian: -0.5426435365E+03 0.1798928068E+03 0.2637635969E+03 + Eigenvectors(columns) of Hessian: + 0.5771948157E+00 0.1075241894E+00 0.8094965679E+00 + -0.4753169586E-02 -0.9908341792E+00 0.1350001361E+00 + 0.8165926476E+00 -0.8176905313E-01 -0.5713932708E+00 + Determinant of Hessian: -0.2574798746E+08 + Ellipticity of electron density: -4.016483 + eta index: 2.057310 + + ---------------- CP 90, Type (3,-3) ---------------- + Corresponding nucleus: 1(Sm) + Position (Bohr): 0.392118247881 0.303679007423 -0.664049995106 + Position (Angstrom): 0.207500040758 0.160700010158 -0.351400124310 + Density of all electrons: 0.2997320783E+03 + Density of Alpha electrons: 0.1498660391E+03 + Density of Beta electrons: 0.1498660391E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4648680654E+03 + G(r) in X,Y,Z: 0.1547108012E+03 0.1550679540E+03 0.1550893102E+03 + Hamiltonian kinetic energy K(r): 0.7498425416E+07 + Potential energy density V(r): -0.7498890284E+07 + Energy density E(r) or H(r): -0.7498425416E+07 + Laplacian of electron density: -0.2999184219E+08 + Electron localization function (ELF): 0.9998545607E+00 + Localized orbital locator (LOL): 0.9880830297E+00 + Local information entropy: -0.8958094515E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2997320783E+03 + Sign(lambda2)*rho with promolecular approximation: -0.7671681998E+06 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1999356292E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2879611225E+07 + Wavefunction value for orbital 1 : 0.3886442605E-04 + Average local ionization energy (ALIE): 0.3072915252E+01 + Delta-g (under promolecular approximation): 0.1334786415E-02 + Delta-g (under Hirshfeld partition): 0.7653724426E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2539781728E+09 + ESP from electrons: -0.8325745774E+02 + Total ESP: 0.2539780896E+09 a.u. ( 0.6911095E+10 eV, 0.1593738E+12 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2208688787E-09 -0.2660325293E-09 -0.4036380119E-09 + Norm of gradient is: 0.5314884880E-09 + + Components of Laplacian in x/y/z are: + -0.9997241300E+07 -0.9997304698E+07 -0.9997296196E+07 + Total: -0.2999184219E+08 + + Hessian matrix: + -0.9997241300E+07 0.1245778890E+02 0.8581954452E+01 + 0.1245778890E+02 -0.9997304698E+07 -0.2609402775E+02 + 0.8581954452E+01 -0.2609402775E+02 -0.9997296196E+07 + Eigenvalues of Hessian: -0.9997329455E+07 -0.9997274072E+07 -0.9997238666E+07 + Eigenvectors(columns) of Hessian: + -0.1683619178E+00 -0.4129143919E-01 0.9848600315E+00 + 0.7539663378E+00 0.6382071709E+00 0.1556482203E+00 + 0.6349716735E+00 -0.7687565441E+00 0.7631742804E-01 + Determinant of Hessian: -0.9991844411E+21 + Ellipticity of electron density: 0.000006 + eta index: -1.000009 + + ---------------- CP 91, Type (3,+3) ---------------- + Position (Bohr): 0.455670577303 -2.862977395174 1.720775828895 + Position (Angstrom): 0.241130485188 -1.515022392856 0.910595353724 + Density of all electrons: 0.4370228030E-02 + Density of Alpha electrons: 0.2185114015E-02 + Density of Beta electrons: 0.2185114015E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3847652852E-02 + G(r) in X,Y,Z: 0.1500159765E-02 0.1513327518E-02 0.8341655689E-03 + Hamiltonian kinetic energy K(r): -0.1233497505E-02 + Potential energy density V(r): -0.2614155346E-02 + Energy density E(r) or H(r): 0.1233497505E-02 + Laplacian of electron density: 0.2032460143E-01 + Electron localization function (ELF): 0.7502979540E-02 + Localized orbital locator (LOL): 0.8018277372E-01 + Local information entropy: 0.1750203640E-03 + Reduced density gradient (RDG): 0.6211845309E-15 + Reduced density gradient with promolecular approximation: 0.4298092050E+00 + Sign(lambda2)*rho: 0.4370228030E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9394106155E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7886757559E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4797565003E-03 + Wavefunction value for orbital 1 : 0.2179637615E-04 + Average local ionization energy (ALIE): 0.4301655141E+00 + Delta-g (under promolecular approximation): 0.1028304224E-01 + Delta-g (under Hirshfeld partition): 0.6941564845E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5098856071E+02 + ESP from electrons: -0.4389281906E+02 + Total ESP: 0.7095741646E+01 a.u. ( 0.1930849E+03 eV, 0.4452649E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7589415207E-18 0.2168404345E-18 -0.2656295323E-17 + Norm of gradient is: 0.2771085861E-17 + + Components of Laplacian in x/y/z are: + 0.8967161848E-02 0.8936623950E-02 0.2420815630E-02 + Total: 0.2032460143E-01 + + Hessian matrix: + 0.8967161848E-02 -0.2898219420E-02 0.1669001356E-02 + -0.2898219420E-02 0.8936623950E-02 0.7022916943E-03 + 0.1669001356E-02 0.7022916943E-03 0.2420815630E-02 + Eigenvalues of Hessian: 0.1725824567E-02 0.6696046668E-02 0.1190273019E-01 + Eigenvectors(columns) of Hessian: + -0.2988740962E+00 0.6238693702E+00 -0.7221227621E+00 + -0.2107731798E+00 0.6948667202E+00 0.6875572033E+00 + 0.9307249547E+00 0.3576971485E+00 -0.7618273203E-01 + Determinant of Hessian: 0.1375503526E-06 + Ellipticity of electron density: -0.742262 + eta index: 0.144994 + + ---------------- CP 92, Type (3,+1) ---------------- + Position (Bohr): -2.732680623125 0.143895163933 3.603704028647 + Position (Angstrom): -1.446072310434 0.076146041513 1.906998046799 + Density of all electrons: 0.6669297719E-02 + Density of Alpha electrons: 0.3334648860E-02 + Density of Beta electrons: 0.3334648860E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5715765658E-02 + G(r) in X,Y,Z: 0.5577257187E-03 0.3111138265E-02 0.2046901674E-02 + Hamiltonian kinetic energy K(r): -0.1030130917E-02 + Potential energy density V(r): -0.4685634741E-02 + Energy density E(r) or H(r): 0.1030130917E-02 + Laplacian of electron density: 0.2698358630E-01 + Electron localization function (ELF): 0.1384675878E-01 + Localized orbital locator (LOL): 0.1061075494E+00 + Local information entropy: 0.2568801219E-03 + Reduced density gradient (RDG): 0.5775762067E-15 + Reduced density gradient with promolecular approximation: 0.4725080619E+00 + Sign(lambda2)*rho: 0.6669297719E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8890217152E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2152709157E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4745462791E-03 + Wavefunction value for orbital 1 : 0.1580439932E-04 + Average local ionization energy (ALIE): 0.3799596653E+00 + Delta-g (under promolecular approximation): 0.1336187250E-01 + Delta-g (under Hirshfeld partition): 0.1237716387E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4633387079E+02 + ESP from electrons: -0.4105335133E+02 + Total ESP: 0.5280519463E+01 a.u. ( 0.1436902E+03 eV, 0.3313579E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6234162492E-18 -0.4119968255E-17 0.8673617380E-18 + Norm of gradient is: 0.4256184046E-17 + + Components of Laplacian in x/y/z are: + -0.2722247712E-02 0.1999602703E-01 0.9709806981E-02 + Total: 0.2698358630E-01 + + Hessian matrix: + -0.2722247712E-02 0.6358744946E-02 -0.3101094268E-02 + 0.6358744946E-02 0.1999602703E-01 -0.5611256335E-02 + -0.3101094268E-02 -0.5611256335E-02 0.9709806981E-02 + Eigenvalues of Hessian: -0.4576808717E-02 0.7247059820E-02 0.2431333520E-01 + Eigenvectors(columns) of Hessian: + 0.9672366501E+00 -0.2096761264E-01 -0.2530091341E+00 + -0.2222868394E+00 0.4114952849E+00 -0.8838892417E+00 + 0.1226451129E+00 0.9111706699E+00 0.3933524966E+00 + Determinant of Hessian: -0.8064345865E-06 + Ellipticity of electron density: -1.631540 + eta index: 0.188243 + + ---------------- CP 93, Type (3,+1) ---------------- + Position (Bohr): 1.734840686391 1.130640728717 1.811730736465 + Position (Angstrom): 0.918038155786 0.598309307356 0.958726618030 + Density of all electrons: 0.2031924370E-01 + Density of Alpha electrons: 0.1015962185E-01 + Density of Beta electrons: 0.1015962185E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2017015790E-01 + G(r) in X,Y,Z: 0.3732644975E-02 0.6678432346E-02 0.9759080579E-02 + Hamiltonian kinetic energy K(r): -0.5227893032E-03 + Potential energy density V(r): -0.1964736860E-01 + Energy density E(r) or H(r): 0.5227893032E-03 + Laplacian of electron density: 0.8277178881E-01 + Electron localization function (ELF): 0.4429002955E-01 + Localized orbital locator (LOL): 0.1772120036E+00 + Local information entropy: 0.7006154549E-03 + Reduced density gradient (RDG): 0.2708895805E-15 + Reduced density gradient with promolecular approximation: 0.7351047212E-01 + Sign(lambda2)*rho: 0.2031924370E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2402931013E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1001063023E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2393940660E-02 + Wavefunction value for orbital 1 : 0.4635848577E-05 + Average local ionization energy (ALIE): 0.5674372403E+00 + Delta-g (under promolecular approximation): 0.4449780634E-01 + Delta-g (under Hirshfeld partition): 0.3970058972E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5761339809E+02 + ESP from electrons: -0.4788685748E+02 + Total ESP: 0.9726540606E+01 a.u. ( 0.2646726E+03 eV, 0.6103501E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-17 0.5095750211E-17 -0.1084202172E-17 + Norm of gradient is: 0.1011799402E-16 + + Components of Laplacian in x/y/z are: + 0.7892443564E-03 0.2251264263E-01 0.5946990182E-01 + Total: 0.8277178881E-01 + + Hessian matrix: + 0.7892443564E-03 0.1927707228E-01 0.2239392927E-01 + 0.1927707228E-01 0.2251264263E-01 -0.1529364731E-01 + 0.2239392927E-01 -0.1529364731E-01 0.5946990182E-01 + Eigenvalues of Hessian: -0.1972353446E-01 0.3369166247E-01 0.6880366080E-01 + Eigenvectors(columns) of Hessian: + -0.8111002107E+00 0.5275998151E+00 0.2524972939E+00 + 0.4873231626E+00 0.8483032080E+00 -0.2071178469E+00 + 0.3234696021E+00 0.4494554944E-01 0.9451705212E+00 + Determinant of Hessian: -0.4572131687E-04 + Ellipticity of electron density: -1.585413 + eta index: 0.286664 + + ---------------- CP 94, Type (3,-1) ---------------- + Position (Bohr): 0.559216252439 0.673162380473 -0.830574927205 + Position (Angstrom): 0.295924496757 0.356222190984 -0.439521323424 + Density of all electrons: 0.1392764161E+02 + Density of Alpha electrons: 0.6963820803E+01 + Density of Beta electrons: 0.6963820803E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1894152223E+03 + G(r) in X,Y,Z: 0.8432217207E+02 0.3822391157E+02 0.6686913870E+02 + Hamiltonian kinetic energy K(r): 0.3082836234E+03 + Potential energy density V(r): -0.4976988457E+03 + Energy density E(r) or H(r): -0.3082836234E+03 + Laplacian of electron density: -0.4754736041E+03 + Electron localization function (ELF): 0.5989724565E+00 + Localized orbital locator (LOL): 0.5499807218E+00 + Local information entropy: 0.1507074469E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1392764161E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654706347E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1596667717E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3136005823E+02 + Wavefunction value for orbital 1 : -0.1474424589E-05 + Average local ionization energy (ALIE): 0.6204026559E+01 + Delta-g (under promolecular approximation): 0.1959286865E-02 + Delta-g (under Hirshfeld partition): 0.4026116390E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777558213E+03 + ESP from electrons: -0.8006473859E+02 + Total ESP: 0.9769108269E+02 a.u. ( 0.2658310E+04 eV, 0.6130213E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4529709940E-13 0.1065814104E-13 -0.1509903313E-13 + Norm of gradient is: 0.4892242826E-13 + + Components of Laplacian in x/y/z are: + -0.5870929715E+01 -0.3332700346E+03 -0.1363326398E+03 + Total: -0.4754736041E+03 + + Hessian matrix: + -0.5870929715E+01 -0.2885314136E+03 -0.7901444397E+02 + -0.2885314136E+03 -0.3332700346E+03 0.2291093948E+03 + -0.7901444397E+02 0.2291093948E+03 -0.1363326398E+03 + Eigenvalues of Hessian: -0.5665074851E+03 -0.1649411379E+03 0.2559750189E+03 + Eigenvectors(columns) of Hessian: + 0.3805937284E+00 -0.5822727192E+00 -0.7184058006E+00 + 0.8433849128E+00 -0.1000669783E+00 0.5279095459E+00 + -0.3792760245E+00 -0.8068116759E+00 0.4529951621E+00 + Determinant of Hessian: 0.2391840540E+08 + Ellipticity of electron density: 2.434604 + eta index: 2.213136 + + ---------------- CP 95, Type (3,-1) ---------------- + Position (Bohr): 0.310854730513 0.351219760127 -0.617568338043 + Position (Angstrom): 0.164497239289 0.185857493078 -0.326803090668 + Density of all electrons: 0.1683103910E+01 + Density of Alpha electrons: 0.8415519548E+00 + Density of Beta electrons: 0.8415519548E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4301738046E+03 + G(r) in X,Y,Z: 0.1848809070E+03 0.1231879382E+03 0.1221049593E+03 + Hamiltonian kinetic energy K(r): 0.1079699834E+03 + Potential energy density V(r): -0.5381437880E+03 + Energy density E(r) or H(r): -0.1079699834E+03 + Laplacian of electron density: 0.1288815285E+04 + Electron localization function (ELF): 0.2526053894E-03 + Localized orbital locator (LOL): 0.1564685680E-01 + Local information entropy: 0.3109937693E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1683103910E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6357649413E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3558823973E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1322536109E+03 + Wavefunction value for orbital 1 : -0.2917450503E-05 + Average local ionization energy (ALIE): 0.4191655014E+01 + Delta-g (under promolecular approximation): 0.1372939365E-02 + Delta-g (under Hirshfeld partition): 0.7235069111E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6267820216E+03 + ESP from electrons: -0.8259042180E+02 + Total ESP: 0.5441915998E+03 a.u. ( 0.1480821E+05 eV, 0.3414857E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4263256415E-13 -0.1776356839E-14 -0.1865174681E-13 + Norm of gradient is: 0.4656800005E-13 + + Components of Laplacian in x/y/z are: + 0.1022073084E+04 0.1368595614E+03 0.1298826390E+03 + Total: 0.1288815285E+04 + + Hessian matrix: + 0.1022073084E+04 -0.7393290168E+03 -0.7141549686E+03 + -0.7393290168E+03 0.1368595614E+03 0.4814819209E+03 + -0.7141549686E+03 0.4814819209E+03 0.1298826390E+03 + Eigenvalues of Hessian: -0.3488448543E+03 -0.2286608470E+03 0.1866320986E+04 + Eigenvectors(columns) of Hessian: + -0.5110152015E-01 0.6326330797E+00 -0.7727638845E+00 + -0.7412491614E+00 0.4945248144E+00 0.4538665979E+00 + 0.6692819401E+00 0.5960038544E+00 0.4436677700E+00 + Determinant of Hessian: 0.1488711244E+09 + Ellipticity of electron density: 0.525599 + eta index: 0.186916 + + ---------------- CP 96, Type (3,+1) ---------------- + Position (Bohr): -1.630623807506 0.704905531552 4.413333732389 + Position (Angstrom): -0.862888958488 0.373019943137 2.335435635290 + Density of all electrons: 0.6974202606E-02 + Density of Alpha electrons: 0.3487101303E-02 + Density of Beta electrons: 0.3487101303E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5381787937E-02 + G(r) in X,Y,Z: 0.1698426016E-02 0.1550113515E-02 0.2133248407E-02 + Hamiltonian kinetic energy K(r): -0.9420986379E-03 + Potential energy density V(r): -0.4439689299E-02 + Energy density E(r) or H(r): 0.9420986379E-03 + Laplacian of electron density: 0.2529554630E-01 + Electron localization function (ELF): 0.1804723612E-01 + Localized orbital locator (LOL): 0.1195794241E+00 + Local information entropy: 0.2674944833E-03 + Reduced density gradient (RDG): 0.3757520473E-14 + Reduced density gradient with promolecular approximation: 0.4281823934E+00 + Sign(lambda2)*rho: 0.6974202606E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8928654967E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1633190980E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4231164119E-03 + Wavefunction value for orbital 1 : 0.3510550872E-04 + Average local ionization energy (ALIE): 0.3716531526E+00 + Delta-g (under promolecular approximation): 0.1392075286E-01 + Delta-g (under Hirshfeld partition): 0.1312372966E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4576458000E+02 + ESP from electrons: -0.4064839754E+02 + Total ESP: 0.5116182458E+01 a.u. ( 0.1392184E+03 eV, 0.3210456E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2217193443E-16 -0.1713039433E-16 0.1214306433E-16 + Norm of gradient is: 0.3053684819E-16 + + Components of Laplacian in x/y/z are: + 0.7470442687E-02 0.6540875980E-02 0.1128422763E-01 + Total: 0.2529554630E-01 + + Hessian matrix: + 0.7470442687E-02 -0.2923380166E-02 -0.3353996082E-03 + -0.2923380166E-02 0.6540875980E-02 -0.1291271660E-01 + -0.3353996082E-03 -0.1291271660E-01 0.1128422763E-01 + Eigenvalues of Hessian: -0.4717018209E-02 0.7792029703E-02 0.2222053481E-01 + Eigenvectors(columns) of Hessian: + 0.1994320465E+00 0.9736699346E+00 0.1104251663E+00 + 0.7605311755E+00 -0.8273805901E-01 -0.6440083421E+00 + 0.6179151963E+00 -0.2124176832E+00 0.7570069603E+00 + Determinant of Hessian: -0.8167190008E-06 + Ellipticity of electron density: -1.605365 + eta index: 0.212282 + + ---------------- CP 97, Type (3,+1) ---------------- + Position (Bohr): 0.323608786058 -2.950864838889 2.064596180066 + Position (Angstrom): 0.171246394830 -1.561530425195 1.092537248208 + Density of all electrons: 0.4408347476E-02 + Density of Alpha electrons: 0.2204173738E-02 + Density of Beta electrons: 0.2204173738E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3723389182E-02 + G(r) in X,Y,Z: 0.1533349110E-02 0.1596239355E-02 0.5938007168E-03 + Hamiltonian kinetic energy K(r): -0.1173490704E-02 + Potential energy density V(r): -0.2549898477E-02 + Energy density E(r) or H(r): 0.1173490704E-02 + Laplacian of electron density: 0.1958751954E-01 + Electron localization function (ELF): 0.8239926384E-02 + Localized orbital locator (LOL): 0.8374158277E-01 + Local information entropy: 0.1764082699E-03 + Reduced density gradient (RDG): 0.1154904530E-14 + Reduced density gradient with promolecular approximation: 0.4502909899E+00 + Sign(lambda2)*rho: 0.4408347476E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8683235610E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4947775495E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4310728469E-03 + Wavefunction value for orbital 1 : 0.1925485303E-04 + Average local ionization energy (ALIE): 0.4086052304E+00 + Delta-g (under promolecular approximation): 0.1005593371E-01 + Delta-g (under Hirshfeld partition): 0.7225574505E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4963091000E+02 + ESP from electrons: -0.4302131233E+02 + Total ESP: 0.6609597670E+01 a.u. ( 0.1798563E+03 eV, 0.4147589E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-17 -0.2385244779E-17 0.1138412281E-17 + Norm of gradient is: 0.5078708969E-17 + + Components of Laplacian in x/y/z are: + 0.9383616741E-02 0.9713396480E-02 0.4905063220E-03 + Total: 0.1958751954E-01 + + Hessian matrix: + 0.9383616741E-02 -0.3121874515E-02 0.3599125892E-02 + -0.3121874515E-02 0.9713396480E-02 0.1710456631E-02 + 0.3599125892E-02 0.1710456631E-02 0.4905063220E-03 + Eigenvalues of Hessian: -0.1442511507E-02 0.8203963010E-02 0.1282606804E-01 + Eigenvectors(columns) of Hessian: + -0.3679895970E+00 0.5716166451E+00 -0.7333744388E+00 + -0.2406838057E+00 0.7032808429E+00 0.6689300126E+00 + 0.8981397231E+00 0.4226706367E+00 -0.1212211644E+00 + Determinant of Hessian: -0.1517876787E-06 + Ellipticity of electron density: -1.175831 + eta index: 0.112467 + + ---------------- CP 98, Type (3,+1) ---------------- + Position (Bohr): 0.296322820461 0.354606613340 -0.665886919255 + Position (Angstrom): 0.156807283659 0.187649738615 -0.352372182708 + Density of all electrons: 0.1539654362E+01 + Density of Alpha electrons: 0.7698271808E+00 + Density of Beta electrons: 0.7698271808E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4409380632E+03 + G(r) in X,Y,Z: 0.1655199477E+03 0.1089312291E+03 0.1664868864E+03 + Hamiltonian kinetic energy K(r): 0.7648605881E+02 + Potential energy density V(r): -0.5174241220E+03 + Energy density E(r) or H(r): -0.7648605881E+02 + Laplacian of electron density: 0.1457808018E+04 + Electron localization function (ELF): 0.1786687078E-03 + Localized orbital locator (LOL): 0.1319155272E-01 + Local information entropy: 0.2894574140E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1539654362E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5816774698E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3726774271E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1431269833E+03 + Wavefunction value for orbital 1 : -0.2145702394E-05 + Average local ionization energy (ALIE): 0.4564856303E+01 + Delta-g (under promolecular approximation): 0.1380131745E-02 + Delta-g (under Hirshfeld partition): 0.6861436716E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6076687403E+03 + ESP from electrons: -0.8256289719E+02 + Total ESP: 0.5251058431E+03 a.u. ( 0.1428886E+05 eV, 0.3295092E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1243449788E-13 -0.3108624469E-13 -0.5329070518E-14 + Norm of gradient is: 0.3390236480E-13 + + Components of Laplacian in x/y/z are: + 0.1087497468E+04 0.9158106629E+02 0.2787294830E+03 + Total: 0.1457808018E+04 + + Hessian matrix: + 0.1087497468E+04 -0.7277895545E+03 -0.6002101923E+00 + -0.7277895545E+03 0.9158106629E+02 -0.1681877722E+02 + -0.6002101923E+00 -0.1681877722E+02 0.2787294830E+03 + Eigenvalues of Hessian: -0.2927017380E+03 0.2790866194E+03 0.1471423136E+04 + Eigenvectors(columns) of Hessian: + 0.4662783371E+00 -0.1779571705E-01 -0.8844590577E+00 + 0.8842406050E+00 -0.2059144501E-01 0.4665774801E+00 + 0.2651537087E-01 0.9996295838E+00 -0.6134350871E-02 + Determinant of Hessian: -0.1201992884E+09 + Ellipticity of electron density: -2.048785 + eta index: 0.198924 + + ---------------- CP 99, Type (3,+1) ---------------- + Position (Bohr): 0.380872219928 -0.009637577355 -0.977545045439 + Position (Angstrom): 0.201548899052 -0.005099986305 -0.517294560677 + Density of all electrons: 0.1255976297E+02 + Density of Alpha electrons: 0.6279881485E+01 + Density of Beta electrons: 0.6279881485E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1918607015E+03 + G(r) in X,Y,Z: 0.7789051677E+02 0.5700722602E+02 0.5696295869E+02 + Hamiltonian kinetic energy K(r): 0.2553495698E+03 + Potential energy density V(r): -0.4472102713E+03 + Energy density E(r) or H(r): -0.2553495698E+03 + Laplacian of electron density: -0.2539554733E+03 + Electron localization function (ELF): 0.5077340847E+00 + Localized orbital locator (LOL): 0.5038672867E+00 + Local information entropy: 0.1406103042E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1255976297E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1632360056E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1679271136E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1926208075E+02 + Wavefunction value for orbital 1 : -0.3101626748E-05 + Average local ionization energy (ALIE): 0.6885954415E+01 + Delta-g (under promolecular approximation): 0.1886168515E-02 + Delta-g (under Hirshfeld partition): 0.3463355904E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760694644E+03 + ESP from electrons: -0.7974279516E+02 + Total ESP: 0.9632666923E+02 a.u. ( 0.2621182E+04 eV, 0.6044595E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2087219286E-13 0.3019806627E-13 0.8881784197E-14 + Norm of gradient is: 0.3776847537E-13 + + Components of Laplacian in x/y/z are: + 0.7983738799E+02 -0.1667012568E+03 -0.1670916045E+03 + Total: -0.2539554733E+03 + + Hessian matrix: + 0.7983738799E+02 -0.1036850366E+02 -0.1182524804E+02 + -0.1036850366E+02 -0.1667012568E+03 -0.3773197583E+03 + -0.1182524804E+02 -0.3773197583E+03 -0.1670916045E+03 + Eigenvalues of Hessian: -0.5446106520E+03 0.8022371953E+02 0.2104314592E+03 + Eigenvectors(columns) of Hessian: + -0.2512410701E-01 0.9996533142E+00 -0.7875959251E-02 + -0.7066765814E+00 -0.2333220659E-01 -0.7071519055E+00 + -0.7070905095E+00 -0.1220080419E-01 0.7070177875E+00 + Determinant of Hessian: -0.9193896114E+07 + Ellipticity of electron density: -7.788649 + eta index: 2.588067 + + ---------------- CP 100, Type (3,-1) ---------------- + Position (Bohr): 0.468635418715 0.354984438528 -0.713957384257 + Position (Angstrom): 0.247991183806 0.187849675094 -0.377809977304 + Density of all electrons: 0.1704296365E+01 + Density of Alpha electrons: 0.8521481824E+00 + Density of Beta electrons: 0.8521481824E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4333952147E+03 + G(r) in X,Y,Z: 0.1768968618E+03 0.1292253287E+03 0.1272730242E+03 + Hamiltonian kinetic energy K(r): 0.1112875807E+03 + Potential energy density V(r): -0.5446827953E+03 + Energy density E(r) or H(r): -0.1112875807E+03 + Laplacian of electron density: 0.1288430536E+04 + Electron localization function (ELF): 0.2594617208E-03 + Localized orbital locator (LOL): 0.1585449161E-01 + Local information entropy: 0.3141369266E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1704296365E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6394504290E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7635381996E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1108599252E+03 + Wavefunction value for orbital 1 : 0.9279142215E-05 + Average local ionization energy (ALIE): 0.4148233186E+01 + Delta-g (under promolecular approximation): 0.1475406341E-02 + Delta-g (under Hirshfeld partition): 0.7500732706E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6280431299E+03 + ESP from electrons: -0.8260173715E+02 + Total ESP: 0.5454413927E+03 a.u. ( 0.1484222E+05 eV, 0.3422699E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1065814104E-13 -0.7105427358E-14 0.1776356839E-14 + Norm of gradient is: 0.1293207299E-13 + + Components of Laplacian in x/y/z are: + 0.8940879011E+03 0.2136079919E+03 0.1807346430E+03 + Total: 0.1288430536E+04 + + Hessian matrix: + 0.8940879011E+03 0.7690844903E+03 -0.7484787656E+03 + 0.7690844903E+03 0.2136079919E+03 -0.5659860310E+03 + -0.7484787656E+03 -0.5659860310E+03 0.1807346430E+03 + Eigenvalues of Hessian: -0.3690574556E+03 -0.2464195126E+03 0.1903907504E+04 + Eigenvectors(columns) of Hessian: + -0.4093896143E-02 0.6852695762E+00 -0.7282780018E+00 + -0.6939741470E+00 -0.5263073374E+00 -0.4913252180E+00 + -0.7199882800E+00 0.5033946707E+00 0.4777140172E+00 + Determinant of Hessian: 0.1731469808E+09 + Ellipticity of electron density: 0.497680 + eta index: 0.193842 + + ---------------- CP 101, Type (3,-1) ---------------- + Position (Bohr): 0.776529292030 0.289255345357 -0.456143397732 + Position (Angstrom): 0.410921604941 0.153067336895 -0.241380690984 + Density of all electrons: 0.1430963309E+02 + Density of Alpha electrons: 0.7154816545E+01 + Density of Beta electrons: 0.7154816545E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1751164843E+03 + G(r) in X,Y,Z: 0.1530855815E+02 0.1140684022E+03 0.4573952400E+02 + Hamiltonian kinetic energy K(r): 0.3235124510E+03 + Potential energy density V(r): -0.4986289353E+03 + Energy density E(r) or H(r): -0.3235124510E+03 + Laplacian of electron density: -0.5935838668E+03 + Electron localization function (ELF): 0.6566402218E+00 + Localized orbital locator (LOL): 0.5803423141E+00 + Local information entropy: 0.1534380434E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430963309E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659771730E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691521910E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4993734508E+02 + Wavefunction value for orbital 1 : -0.4347257738E-05 + Average local ionization energy (ALIE): 0.6019276371E+01 + Delta-g (under promolecular approximation): 0.1758907829E-02 + Delta-g (under Hirshfeld partition): 0.3741590272E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1781681195E+03 + ESP from electrons: -0.8011409067E+02 + Total ESP: 0.9805402888E+02 a.u. ( 0.2668186E+04 eV, 0.6152988E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1054711873E-13 0.5329070518E-14 -0.1776356839E-14 + Norm of gradient is: 0.1194973430E-13 + + Components of Laplacian in x/y/z are: + -0.4887671559E+03 0.1862737305E+03 -0.2910904414E+03 + Total: -0.5935838668E+03 + + Hessian matrix: + -0.4887671559E+03 0.2322931470E+02 -0.1515012825E+03 + 0.2322931470E+02 0.1862737305E+03 0.9909608079E+01 + -0.1515012825E+03 0.9909608079E+01 -0.2910904414E+03 + Eigenvalues of Hessian: -0.5716543338E+03 -0.2090514027E+03 0.1871218697E+03 + Eigenvectors(columns) of Hessian: + 0.8789356405E+00 -0.4758671812E+00 0.3197758202E-01 + -0.3315872561E-01 0.5915625268E-02 0.9994325912E+00 + 0.4757863373E+00 0.8794972605E+00 0.1057969541E-01 + Determinant of Hessian: 0.2236202530E+08 + Ellipticity of electron density: 1.734516 + eta index: 3.054984 + + ---------------- CP 102, Type (3,-3) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + + ---------------- CP 103, Type (3,-3) ---------------- + Corresponding nucleus: 3(C ) + Position (Bohr): 2.643160634122 -5.469807747751 0.746438519151 + Position (Angstrom): 1.398700372333 -2.894497608131 0.394998253675 + Density of all electrons: 0.1124118619E+03 + Density of Alpha electrons: 0.5620593097E+02 + Density of Beta electrons: 0.5620593097E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5750114052E+01 + G(r) in X,Y,Z: 0.1793649188E+01 0.2011802399E+01 0.1944662466E+01 + Hamiltonian kinetic energy K(r): 0.6474835300E+05 + Potential energy density V(r): -0.6475410312E+05 + Energy density E(r) or H(r): -0.6474835300E+05 + Laplacian of electron density: -0.2589704116E+06 + Electron localization function (ELF): 0.9999994150E+00 + Localized orbital locator (LOL): 0.9992357146E+00 + Local information entropy: 0.3658400876E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124118619E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213903191E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1121258068E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3367001151E+04 + Wavefunction value for orbital 1 : -0.4356252046E-04 + Average local ionization energy (ALIE): 0.9517399985E+01 + Delta-g (under promolecular approximation): 0.5137155344E-01 + Delta-g (under Hirshfeld partition): 0.6140295761E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1059617060E+07 + ESP from electrons: -0.5174126028E+02 + Total ESP: 0.1059565318E+07 a.u. ( 0.2883224E+08 eV, 0.6648878E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6168843214E-11 -0.3206013233E-10 -0.2886579864E-14 + Norm of gradient is: 0.3264822690E-10 + + Components of Laplacian in x/y/z are: + -0.8632377307E+05 -0.8632329152E+05 -0.8632334698E+05 + Total: -0.2589704116E+06 + + Hessian matrix: + -0.8632377307E+05 -0.4627509211E+00 -0.7608976583E+00 + -0.4627509211E+00 -0.8632329152E+05 0.2172113439E+00 + -0.7608976583E+00 0.2172113439E+00 -0.8632334698E+05 + Eigenvalues of Hessian: -0.8632440710E+05 -0.8632350404E+05 -0.8632250042E+05 + Eigenvectors(columns) of Hessian: + -0.8120667026E+00 -0.1234004041E+00 0.5703683116E+00 + -0.2326453001E+00 -0.8279010725E+00 -0.5103488792E+00 + -0.5351857948E+00 0.5471308385E+00 -0.6436023700E+00 + Determinant of Hessian: -0.6432601930E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000022 + + ---------------- CP 104, Type (3,-3) ---------------- + Corresponding nucleus: 4(C ) + Position (Bohr): 3.595582298560 -7.865419326346 0.371897928053 + Position (Angstrom): 1.902700212324 -4.162200661699 0.196799908308 + Density of all electrons: 0.1124380540E+03 + Density of Alpha electrons: 0.5621902698E+02 + Density of Beta electrons: 0.5621902698E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778242898E+01 + G(r) in X,Y,Z: 0.1783335218E+01 0.2057647545E+01 0.1937260135E+01 + Hamiltonian kinetic energy K(r): 0.6476411023E+05 + Potential energy density V(r): -0.6476988848E+05 + Energy density E(r) or H(r): -0.6476411023E+05 + Laplacian of electron density: -0.2590333280E+06 + Electron localization function (ELF): 0.9999994097E+00 + Localized orbital locator (LOL): 0.9992322766E+00 + Local information entropy: 0.3658304189E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124380540E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213962040E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3749114752E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2381299539E+04 + Wavefunction value for orbital 1 : 0.1071048166E-04 + Average local ionization energy (ALIE): 0.9497446436E+01 + Delta-g (under promolecular approximation): 0.3747964002E-01 + Delta-g (under Hirshfeld partition): 0.4631984143E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4676523931E+07 + ESP from electrons: -0.4641549708E+02 + Total ESP: 0.4676477516E+07 a.u. ( 0.1272534E+09 eV, 0.2934536E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1847409725E-10 0.6507017147E-11 0.9512390875E-12 + Norm of gradient is: 0.1960965061E-10 + + Components of Laplacian in x/y/z are: + -0.8634485016E+05 -0.8634407745E+05 -0.8634440035E+05 + Total: -0.2590333280E+06 + + Hessian matrix: + -0.8634485016E+05 -0.2319427470E+00 -0.5124930176E+00 + -0.2319427470E+00 -0.8634407745E+05 -0.1589322597E+00 + -0.5124930176E+00 -0.1589322597E+00 -0.8634440035E+05 + Eigenvalues of Hessian: -0.8634525219E+05 -0.8634406623E+05 -0.8634400953E+05 + Eigenvectors(columns) of Hessian: + -0.8135580189E+00 -0.5656043654E+00 0.1349631495E+00 + -0.2327247306E+00 0.1040135063E+00 -0.9669645238E+00 + -0.5328813654E+00 0.8180910050E+00 0.2162511457E+00 + Determinant of Hessian: -0.6437291437E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000014 + + ---------------- CP 105, Type (3,-3) ---------------- + Corresponding nucleus: 5(C ) + Position (Bohr): 5.118512695743 -8.269065028904 -1.774263698007 + Position (Angstrom): 2.708600272305 -4.375800768771 -0.938899915118 + Density of all electrons: 0.1124494665E+03 + Density of Alpha electrons: 0.5622473326E+02 + Density of Beta electrons: 0.5622473326E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5748373130E+01 + G(r) in X,Y,Z: 0.1744977573E+01 0.2058805651E+01 0.1944589906E+01 + Hamiltonian kinetic energy K(r): 0.6477146166E+05 + Potential energy density V(r): -0.6477721003E+05 + Energy density E(r) or H(r): -0.6477146166E+05 + Laplacian of electron density: -0.2590628531E+06 + Electron localization function (ELF): 0.9999994160E+00 + Localized orbital locator (LOL): 0.9992363713E+00 + Local information entropy: 0.3658261990E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124494665E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213964733E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2835114323E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2085418799E+04 + Wavefunction value for orbital 1 : -0.1008988803E-04 + Average local ionization energy (ALIE): 0.9505928676E+01 + Delta-g (under promolecular approximation): 0.3624926101E-01 + Delta-g (under Hirshfeld partition): 0.4451655749E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3989245150E+07 + ESP from electrons: -0.4482089263E+02 + Total ESP: 0.3989200329E+07 a.u. ( 0.1085517E+09 eV, 0.2503263E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2914726793E-10 0.2462630100E-10 -0.6999373303E-11 + Norm of gradient is: 0.3879444748E-10 + + Components of Laplacian in x/y/z are: + -0.8635479152E+05 -0.8635384109E+05 -0.8635422052E+05 + Total: -0.2590628531E+06 + + Hessian matrix: + -0.8635479152E+05 -0.2848449584E+00 -0.6530130059E+00 + -0.2848449584E+00 -0.8635384109E+05 -0.1872144002E+00 + -0.6530130059E+00 -0.1872144002E+00 -0.8635422052E+05 + Eigenvalues of Hessian: -0.8635529844E+05 -0.8635379334E+05 -0.8635376135E+05 + Eigenvectors(columns) of Hessian: + -0.8147849616E+00 -0.5516350109E+00 0.1783936127E+00 + -0.2277430222E+00 0.2156962084E-01 -0.9734823405E+00 + -0.5331590590E+00 0.8338066719E+00 0.1432056273E+00 + Determinant of Hessian: -0.6439492897E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 106, Type (3,-3) ---------------- + Corresponding nucleus: 16(H ) + Position (Bohr): 5.850854638684 -10.075923523537 -2.151413851508 + Position (Angstrom): 3.096138939098 -5.331949107457 -1.138479181439 + Density of all electrons: 0.3928450825E+00 + Density of Alpha electrons: 0.1964225413E+00 + Density of Beta electrons: 0.1964225413E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7885036017E-02 + G(r) in X,Y,Z: 0.3055609253E-02 0.1875292357E-02 0.2954134407E-02 + Hamiltonian kinetic energy K(r): 0.3196098140E+01 + Potential energy density V(r): -0.3203983176E+01 + Energy density E(r) or H(r): -0.3196098140E+01 + Laplacian of electron density: -0.1275285242E+02 + Electron localization function (ELF): 0.9998297478E+00 + Localized orbital locator (LOL): 0.9871350102E+00 + Local information entropy: 0.9329701781E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3928450825E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852492967E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2218771544E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8565182623E-01 + Wavefunction value for orbital 1 : -0.5443922813E-05 + Average local ionization energy (ALIE): 0.4608194632E+00 + Delta-g (under promolecular approximation): 0.1215841884E+00 + Delta-g (under Hirshfeld partition): 0.2461131689E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4683976168E+02 + ESP from electrons: -0.2825238505E+02 + Total ESP: 0.1858737663E+02 a.u. ( 0.5057882E+03 eV, 0.1166376E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1864827737E-14 0.3076315244E-14 0.4996003611E-15 + Norm of gradient is: 0.3631927655E-14 + + Components of Laplacian in x/y/z are: + -0.4372005479E+01 -0.3946207911E+01 -0.4434639027E+01 + Total: -0.1275285242E+02 + + Hessian matrix: + -0.4372005479E+01 -0.2042010342E+00 -0.3993498501E-01 + -0.2042010342E+00 -0.3946207911E+01 0.1057234564E+00 + -0.3993498501E-01 0.1057234564E+00 -0.4434639027E+01 + Eigenvalues of Hessian: -0.4457720049E+01 -0.4452586001E+01 -0.3842546367E+01 + Eigenvectors(columns) of Hessian: + -0.4461885420E+00 -0.8167923074E+00 -0.3657404975E+00 + -0.3484956503E+00 -0.2178407470E+00 0.9116447722E+00 + 0.8242976202E+00 -0.5342244243E+00 0.1874505211E+00 + Determinant of Hessian: -0.7626832772E+02 + Ellipticity of electron density: 0.001153 + eta index: -1.160095 + + ---------------- CP 107, Type (3,-3) ---------------- + Corresponding nucleus: 6(C ) + Position (Bohr): 5.623447754448 -6.289195872618 -3.344438865553 + Position (Angstrom): 2.975800398357 -3.328099130695 -1.769800830909 + Density of all electrons: 0.1124158044E+03 + Density of Alpha electrons: 0.5620790219E+02 + Density of Beta electrons: 0.5620790219E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5799667514E+01 + G(r) in X,Y,Z: 0.1801847099E+01 0.2035777818E+01 0.1962042596E+01 + Hamiltonian kinetic energy K(r): 0.6474993049E+05 + Potential energy density V(r): -0.6475573016E+05 + Energy density E(r) or H(r): -0.6474993049E+05 + Laplacian of electron density: -0.2589765233E+06 + Electron localization function (ELF): 0.9999994049E+00 + Localized orbital locator (LOL): 0.9992291782E+00 + Local information entropy: 0.3658386337E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124158044E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213949813E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1186223967E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2270837101E+04 + Wavefunction value for orbital 1 : -0.2045858356E-04 + Average local ionization energy (ALIE): 0.9505137416E+01 + Delta-g (under promolecular approximation): 0.3689187271E-01 + Delta-g (under Hirshfeld partition): 0.4512578199E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2504126063E+07 + ESP from electrons: -0.4722583456E+02 + Total ESP: 0.2504078838E+07 a.u. ( 0.6813945E+08 eV, 0.1571335E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2003452959E-11 0.3752276267E-10 0.1512504011E-10 + Norm of gradient is: 0.4050602894E-10 + + Components of Laplacian in x/y/z are: + -0.8632583970E+05 -0.8632529721E+05 -0.8632538639E+05 + Total: -0.2589765233E+06 + + Hessian matrix: + -0.8632583970E+05 -0.9469318580E-01 -0.4750728792E+00 + -0.9469318580E-01 -0.8632529721E+05 -0.2220313468E+00 + -0.4750728792E+00 -0.2220313468E+00 -0.8632538639E+05 + Eigenvalues of Hessian: -0.8632618472E+05 -0.8632532706E+05 -0.8632501153E+05 + Eigenvectors(columns) of Hessian: + -0.8094219293E+00 0.4344126907E+00 -0.3951224550E+00 + -0.2223350544E+00 -0.8494794413E+00 -0.4784890828E+00 + -0.5435101323E+00 -0.2994499840E+00 0.7841724576E+00 + Determinant of Hessian: -0.6433057373E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 108, Type (3,-3) ---------------- + Corresponding nucleus: 17(H ) + Position (Bohr): 6.746180313950 -6.571178679304 -4.952247567759 + Position (Angstrom): 3.569924882785 -3.477318005859 -2.620616555608 + Density of all electrons: 0.3967195607E+00 + Density of Alpha electrons: 0.1983597803E+00 + Density of Beta electrons: 0.1983597803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8655835411E-02 + G(r) in X,Y,Z: 0.3163971390E-02 0.2997917934E-02 0.2493946086E-02 + Hamiltonian kinetic energy K(r): 0.3240349990E+01 + Potential energy density V(r): -0.3249005825E+01 + Energy density E(r) or H(r): -0.3240349990E+01 + Laplacian of electron density: -0.1292677662E+02 + Electron localization function (ELF): 0.9998014886E+00 + Localized orbital locator (LOL): 0.9861207980E+00 + Local information entropy: 0.9407610035E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3967195607E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2863331066E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8468701257E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9667769696E-01 + Wavefunction value for orbital 1 : 0.4367773294E-06 + Average local ionization energy (ALIE): 0.4669670319E+00 + Delta-g (under promolecular approximation): 0.1230759500E+00 + Delta-g (under Hirshfeld partition): 0.2496368118E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5070540467E+02 + ESP from electrons: -0.3149861626E+02 + Total ESP: 0.1920678841E+02 a.u. ( 0.5226433E+03 eV, 0.1205245E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1550842788E-14 0.3321995456E-15 0.4198030812E-15 + Norm of gradient is: 0.1640641495E-14 + + Components of Laplacian in x/y/z are: + -0.4316311715E+01 -0.4500108030E+01 -0.4110356873E+01 + Total: -0.1292677662E+02 + + Hessian matrix: + -0.4316311715E+01 -0.5106133574E-01 -0.2777634787E+00 + -0.5106133574E-01 -0.4500108030E+01 0.7551815888E-01 + -0.2777634787E+00 0.7551815888E-01 -0.4110356873E+01 + Eigenvalues of Hessian: -0.4514331158E+01 -0.4509268286E+01 -0.3903177174E+01 + Eigenvectors(columns) of Hessian: + 0.1175911777E+00 -0.8171257491E+00 -0.5643383959E+00 + -0.9584170096E+00 -0.2421778764E+00 0.1509526809E+00 + 0.2600175967E+00 -0.5231208142E+00 0.8116251987E+00 + Determinant of Hessian: -0.7945436386E+02 + Ellipticity of electron density: 0.001123 + eta index: -1.156579 + + ---------------- CP 109, Type (3,-3) ---------------- + Corresponding nucleus: 7(C ) + Position (Bohr): 4.613574630504 -3.850127201759 -2.853860739946 + Position (Angstrom): 2.441398555263 -2.037399574249 -1.510198066670 + Density of all electrons: 0.1123867528E+03 + Density of Alpha electrons: 0.5619337641E+02 + Density of Beta electrons: 0.5619337641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5760889011E+01 + G(r) in X,Y,Z: 0.1795735842E+01 0.2098320500E+01 0.1866832670E+01 + Hamiltonian kinetic energy K(r): 0.6473308797E+05 + Potential energy density V(r): -0.6473884886E+05 + Energy density E(r) or H(r): -0.6473308797E+05 + Laplacian of electron density: -0.2589093083E+06 + Electron localization function (ELF): 0.9999994123E+00 + Localized orbital locator (LOL): 0.9992339986E+00 + Local information entropy: 0.3658493359E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123867528E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213916627E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8632710075E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3097177467E+04 + Wavefunction value for orbital 1 : -0.1367905087E-04 + Average local ionization energy (ALIE): 0.9542744651E+01 + Delta-g (under promolecular approximation): 0.4540728978E-01 + Delta-g (under Hirshfeld partition): 0.5405706151E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1287855390E+07 + ESP from electrons: -0.5324988881E+02 + Total ESP: 0.1287802140E+07 a.u. ( 0.3504288E+08 eV, 0.8081087E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2073385907E-10 -0.4939604281E-11 0.3850253449E-11 + Norm of gradient is: 0.2165911019E-10 + + Components of Laplacian in x/y/z are: + -0.8630341509E+05 -0.8630259037E+05 -0.8630330286E+05 + Total: -0.2589093083E+06 + + Hessian matrix: + -0.8630341509E+05 -0.1786559108E+00 -0.1599143206E+00 + -0.1786559108E+00 -0.8630259037E+05 -0.1334219220E+00 + -0.1599143206E+00 -0.1334219220E+00 -0.8630330286E+05 + Eigenvalues of Hessian: -0.8630357873E+05 -0.8630318954E+05 -0.8630254005E+05 + Eigenvectors(columns) of Hessian: + 0.7940117364E+00 0.5822672404E+00 0.1746717583E+00 + 0.2200253890E+00 -0.7413062688E-02 -0.9754659782E+00 + 0.5666870306E+00 -0.8129636568E+00 0.1339996348E+00 + Determinant of Hessian: -0.6428049750E+15 + Ellipticity of electron density: 0.000005 + eta index: -1.000012 + + ---------------- CP 110, Type (3,+1) ---------------- + Position (Bohr): 0.352500184649 0.350006694180 -0.754765541936 + Position (Angstrom): 0.186535064555 0.185215566223 -0.399404724367 + Density of all electrons: 0.1527048632E+01 + Density of Alpha electrons: 0.7635243161E+00 + Density of Beta electrons: 0.7635243161E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4422810197E+03 + G(r) in X,Y,Z: 0.1400634277E+03 0.1263096922E+03 0.1759078998E+03 + Hamiltonian kinetic energy K(r): 0.7103466920E+02 + Potential energy density V(r): -0.5133156889E+03 + Energy density E(r) or H(r): -0.7103466920E+02 + Laplacian of electron density: 0.1484985402E+04 + Electron localization function (ELF): 0.1727859400E-03 + Localized orbital locator (LOL): 0.1297536918E-01 + Local information entropy: 0.2875423717E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1527048632E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5705973222E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3208741610E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1307832987E+03 + Wavefunction value for orbital 1 : 0.3313397374E-05 + Average local ionization energy (ALIE): 0.4636247893E+01 + Delta-g (under promolecular approximation): 0.1438164687E-02 + Delta-g (under Hirshfeld partition): 0.6946451463E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6035465127E+03 + ESP from electrons: -0.8256066089E+02 + Total ESP: 0.5209858518E+03 a.u. ( 0.1417675E+05 eV, 0.3269238E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1154631946E-13 -0.8881784197E-14 -0.8881784197E-14 + Norm of gradient is: 0.1706135030E-13 + + Components of Laplacian in x/y/z are: + 0.2483757186E+03 0.1741433799E+03 0.1062466304E+04 + Total: 0.1484985402E+04 + + Hessian matrix: + 0.2483757186E+03 -0.4417694907E+03 0.2701959041E+03 + -0.4417694907E+03 0.1741433799E+03 -0.4305317089E+03 + 0.2701959041E+03 -0.4305317089E+03 0.1062466304E+04 + Eigenvalues of Hessian: -0.2492460276E+03 0.3370235170E+03 0.1397207913E+04 + Eigenvectors(columns) of Hessian: + 0.6191299818E+00 -0.6987996721E+00 0.3582695688E+00 + 0.7749785996E+00 0.4700230936E+00 -0.4224765811E+00 + 0.1268315253E+00 0.5392191667E+00 0.8325601807E+00 + Determinant of Hessian: -0.1173679416E+09 + Ellipticity of electron density: -1.739551 + eta index: 0.178389 + + ---------------- CP 111, Type (3,-3) ---------------- + Corresponding nucleus: 8(C ) + Position (Bohr): 5.103959103511 -1.708308012549 -4.394368127235 + Position (Angstrom): 2.700898842959 -0.903997669444 -2.325399469251 + Density of all electrons: 0.1123994349E+03 + Density of Alpha electrons: 0.5619971743E+02 + Density of Beta electrons: 0.5619971743E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5744508179E+01 + G(r) in X,Y,Z: 0.1833701377E+01 0.1949774207E+01 0.1961032595E+01 + Hamiltonian kinetic energy K(r): 0.6474150924E+05 + Potential energy density V(r): -0.6474725375E+05 + Energy density E(r) or H(r): -0.6474150924E+05 + Laplacian of electron density: -0.2589430589E+06 + Electron localization function (ELF): 0.9999994159E+00 + Localized orbital locator (LOL): 0.9992363185E+00 + Local information entropy: 0.3658446673E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123994349E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213911082E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5968284927E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2965612751E+04 + Wavefunction value for orbital 1 : 0.1524055772E-04 + Average local ionization energy (ALIE): 0.9547038608E+01 + Delta-g (under promolecular approximation): 0.4526591216E-01 + Delta-g (under Hirshfeld partition): 0.5389931019E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1190287892E+07 + ESP from electrons: -0.5298178361E+02 + Total ESP: 0.1190234910E+07 a.u. ( 0.3238794E+08 eV, 0.7468843E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1652386561E-10 -0.4822808819E-12 0.3785793901E-10 + Norm of gradient is: 0.4130973584E-10 + + Components of Laplacian in x/y/z are: + -0.8631454037E+05 -0.8631434256E+05 -0.8631417598E+05 + Total: -0.2589430589E+06 + + Hessian matrix: + -0.8631454037E+05 0.3982417717E-01 -0.4934589024E+00 + 0.3982417717E-01 -0.8631434256E+05 -0.2884161952E+00 + -0.4934589024E+00 -0.2884161952E+00 -0.8631417598E+05 + Eigenvalues of Hessian: -0.8631491822E+05 -0.8631441951E+05 -0.8631372118E+05 + Eigenvectors(columns) of Hessian: + -0.7592071039E+00 -0.4301659899E+00 -0.4884278806E+00 + -0.2487993721E+00 0.8852676231E+00 -0.3929377914E+00 + -0.6014178629E+00 0.1768006126E+00 0.7791264965E+00 + Determinant of Hessian: -0.6430563898E+15 + Ellipticity of electron density: 0.000006 + eta index: -1.000014 + + ---------------- CP 112, Type (3,-3) ---------------- + Corresponding nucleus: 9(C ) + Position (Bohr): 6.786762293895 -1.740817573838 -6.485917042226 + Position (Angstrom): 3.591399941745 -0.921200988414 -3.432199490553 + Density of all electrons: 0.1124144246E+03 + Density of Alpha electrons: 0.5620721231E+02 + Density of Beta electrons: 0.5620721231E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5802364940E+01 + G(r) in X,Y,Z: 0.1821718664E+01 0.2075030786E+01 0.1905615490E+01 + Hamiltonian kinetic energy K(r): 0.6474903328E+05 + Potential energy density V(r): -0.6475483564E+05 + Energy density E(r) or H(r): -0.6474903328E+05 + Laplacian of electron density: -0.2589729237E+06 + Electron localization function (ELF): 0.9999994043E+00 + Localized orbital locator (LOL): 0.9992288042E+00 + Local information entropy: 0.3658391426E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124144246E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213953638E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3998831179E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2158478847E+04 + Wavefunction value for orbital 1 : -0.9810805179E-05 + Average local ionization energy (ALIE): 0.9509953242E+01 + Delta-g (under promolecular approximation): 0.3689901878E-01 + Delta-g (under Hirshfeld partition): 0.4513079842E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2839038035E+07 + ESP from electrons: -0.4678760163E+02 + Total ESP: 0.2838991247E+07 a.u. ( 0.7725288E+08 eV, 0.1781495E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3597855347E-10 0.8152256648E-11 0.6310507672E-12 + Norm of gradient is: 0.3689598655E-10 + + Components of Laplacian in x/y/z are: + -0.8632461717E+05 -0.8632388321E+05 -0.8632442327E+05 + Total: -0.2589729237E+06 + + Hessian matrix: + -0.8632461717E+05 -0.1851736309E+00 -0.3930728279E+00 + -0.1851736309E+00 -0.8632388321E+05 -0.1902668675E+00 + -0.3930728279E+00 -0.1902668675E+00 -0.8632442327E+05 + Eigenvalues of Hessian: -0.8632498783E+05 -0.8632411931E+05 -0.8632381653E+05 + Eigenvectors(columns) of Hessian: + 0.7598836711E+00 0.6407542968E+00 0.1095935103E+00 + 0.2319824599E+00 -0.1098038233E+00 -0.9665025911E+00 + 0.6072569017E+00 -0.7598533092E+00 0.2320818903E+00 + Determinant of Hessian: -0.6432789127E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 113, Type (3,-3) ---------------- + Corresponding nucleus: 19(H ) + Position (Bohr): 8.502270313863 0.374567227274 -9.385707252145 + Position (Angstrom): 4.499207691033 0.198212440625 -4.966702386042 + Density of all electrons: 0.3927677185E+00 + Density of Alpha electrons: 0.1963838592E+00 + Density of Beta electrons: 0.1963838592E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7875114356E-02 + G(r) in X,Y,Z: 0.2696778826E-02 0.2842827014E-02 0.2335508516E-02 + Hamiltonian kinetic energy K(r): 0.3195177323E+01 + Potential energy density V(r): -0.3203052437E+01 + Energy density E(r) or H(r): -0.3195177323E+01 + Laplacian of electron density: -0.1274920883E+02 + Electron localization function (ELF): 0.9998300639E+00 + Localized orbital locator (LOL): 0.9871468259E+00 + Local information entropy: 0.9328144734E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3927677185E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852307043E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4733403946E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8007708438E-01 + Wavefunction value for orbital 1 : 0.2348403447E-05 + Average local ionization energy (ALIE): 0.4684394045E+00 + Delta-g (under promolecular approximation): 0.1215744327E+00 + Delta-g (under Hirshfeld partition): 0.2460978995E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4618338646E+02 + ESP from electrons: -0.2761504190E+02 + Total ESP: 0.1856834456E+02 a.u. ( 0.5052704E+03 eV, 0.1165182E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1816255479E-14 -0.9801187639E-16 -0.3013214678E-14 + Norm of gradient is: 0.3519638190E-14 + + Components of Laplacian in x/y/z are: + -0.4211779644E+01 -0.4456264300E+01 -0.4081164891E+01 + Total: -0.1274920883E+02 + + Hessian matrix: + -0.4211779644E+01 -0.3302328134E-02 -0.2981578561E+00 + -0.3302328134E-02 -0.4456264300E+01 0.5810712338E-02 + -0.2981578561E+00 0.5810712338E-02 -0.4081164891E+01 + Eigenvalues of Hessian: -0.4456570057E+01 -0.4451463682E+01 -0.3841175097E+01 + Eigenvectors(columns) of Hessian: + 0.1605676385E+00 -0.7624063617E+00 -0.6268608882E+00 + -0.9766629320E+00 -0.2145098751E+00 0.1072523891E-01 + 0.1426448412E+00 -0.6105096667E+00 0.7790573767E+00 + Determinant of Hessian: -0.7620222932E+02 + Ellipticity of electron density: 0.001147 + eta index: -1.160210 + + ---------------- CP 114, Type (3,-3) ---------------- + Corresponding nucleus: 18(H ) + Position (Bohr): 7.685963520271 -3.434169312814 -6.984660913644 + Position (Angstrom): 4.067236738759 -1.817284138723 -3.696123381385 + Density of all electrons: 0.3962144940E+00 + Density of Alpha electrons: 0.1981072470E+00 + Density of Beta electrons: 0.1981072470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8616745488E-02 + G(r) in X,Y,Z: 0.3143189210E-02 0.2335908306E-02 0.3137647972E-02 + Hamiltonian kinetic energy K(r): 0.3234355822E+01 + Potential energy density V(r): -0.3242972568E+01 + Energy density E(r) or H(r): -0.3234355822E+01 + Laplacian of electron density: -0.1290295631E+02 + Electron localization function (ELF): 0.9998024381E+00 + Localized orbital locator (LOL): 0.9861536491E+00 + Local information entropy: 0.9397461922E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3962144940E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2862396055E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2648792474E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9386798388E-01 + Wavefunction value for orbital 1 : -0.2232034685E-05 + Average local ionization energy (ALIE): 0.4711371580E+00 + Delta-g (under promolecular approximation): 0.1231005136E+00 + Delta-g (under Hirshfeld partition): 0.2497083238E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5034847032E+02 + ESP from electrons: -0.3121505467E+02 + Total ESP: 0.1913341565E+02 a.u. ( 0.5206467E+03 eV, 0.1200641E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3226585665E-15 -0.9506284648E-15 0.1495331636E-14 + Norm of gradient is: 0.1801060724E-14 + + Components of Laplacian in x/y/z are: + -0.4376650883E+01 -0.4061979542E+01 -0.4464325882E+01 + Total: -0.1290295631E+02 + + Hessian matrix: + -0.4376650883E+01 -0.2370290379E+00 -0.6981873594E-01 + -0.2370290379E+00 -0.4061979542E+01 0.1354585152E+00 + -0.6981873594E-01 0.1354585152E+00 -0.4464325882E+01 + Eigenvalues of Hessian: -0.4506930313E+01 -0.4501922605E+01 -0.3894103389E+01 + Eigenvectors(columns) of Hessian: + -0.4450565138E+00 -0.7708388256E+00 -0.4557764852E+00 + -0.4692764294E+00 -0.2327219308E+00 0.8518333967E+00 + 0.7626954388E+00 -0.5929991635E+00 0.2581620805E+00 + Determinant of Hessian: -0.7901077931E+02 + Ellipticity of electron density: 0.001112 + eta index: -1.157373 + + ---------------- CP 115, Type (3,-3) ---------------- + Corresponding nucleus: 10(C ) + Position (Bohr): 7.254848506577 0.400811620113 -7.840852782751 + Position (Angstrom): 3.839100498234 0.212100375229 -4.149200606677 + Density of all electrons: 0.1124502492E+03 + Density of Alpha electrons: 0.5622512460E+02 + Density of Beta electrons: 0.5622512460E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5743835273E+01 + G(r) in X,Y,Z: 0.1782800661E+01 0.2072015819E+01 0.1889018794E+01 + Hamiltonian kinetic energy K(r): 0.6477195897E+05 + Potential energy density V(r): -0.6477770281E+05 + Energy density E(r) or H(r): -0.6477195897E+05 + Laplacian of electron density: -0.2590648605E+06 + Electron localization function (ELF): 0.9999994169E+00 + Localized orbital locator (LOL): 0.9992369825E+00 + Local information entropy: 0.3658259095E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124502492E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213963133E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8630542417E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1928536566E+04 + Wavefunction value for orbital 1 : -0.8324357919E-05 + Average local ionization energy (ALIE): 0.9513686324E+01 + Delta-g (under promolecular approximation): 0.3622055549E-01 + Delta-g (under Hirshfeld partition): 0.4438151014E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3758884821E+07 + ESP from electrons: -0.4412147947E+02 + Total ESP: 0.3758840700E+07 a.u. ( 0.1022833E+09 eV, 0.2358710E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1418640205E-10 0.1983968545E-11 0.2423050649E-10 + Norm of gradient is: 0.2814795870E-10 + + Components of Laplacian in x/y/z are: + -0.8635532465E+05 -0.8635452642E+05 -0.8635500946E+05 + Total: -0.2590648605E+06 + + Hessian matrix: + -0.8635532465E+05 -0.2286697110E+00 -0.7189151065E+00 + -0.2286697110E+00 -0.8635452642E+05 -0.2217729944E+00 + -0.7189151065E+00 -0.2217729944E+00 -0.8635500946E+05 + Eigenvalues of Hessian: -0.8635597264E+05 -0.8635447548E+05 -0.8635441242E+05 + Eigenvectors(columns) of Hessian: + -0.7584670500E+00 0.4825251756E+00 -0.4380607138E+00 + -0.2143063084E+00 -0.8194518845E+00 -0.5315744681E+00 + -0.6154677411E+00 -0.3093025443E+00 0.7249354425E+00 + Determinant of Hessian: -0.6439642591E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 116, Type (3,-3) ---------------- + Corresponding nucleus: 11(C ) + Position (Bohr): 6.049014082723 2.669238643218 -7.135417878933 + Position (Angstrom): 3.201000401008 1.412500260453 -3.775900531801 + Density of all electrons: 0.1124286869E+03 + Density of Alpha electrons: 0.5621434347E+02 + Density of Beta electrons: 0.5621434347E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5781487716E+01 + G(r) in X,Y,Z: 0.1838695082E+01 0.2028342462E+01 0.1914450172E+01 + Hamiltonian kinetic energy K(r): 0.6475773004E+05 + Potential energy density V(r): -0.6476351153E+05 + Energy density E(r) or H(r): -0.6475773004E+05 + Laplacian of electron density: -0.2590077942E+06 + Electron localization function (ELF): 0.9999994089E+00 + Localized orbital locator (LOL): 0.9992317392E+00 + Local information entropy: 0.3658338792E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124286869E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213961575E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3651736993E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2118797635E+04 + Wavefunction value for orbital 1 : -0.1813001021E-04 + Average local ionization energy (ALIE): 0.9507251122E+01 + Delta-g (under promolecular approximation): 0.3637189860E-01 + Delta-g (under Hirshfeld partition): 0.4467572919E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4601753399E+07 + ESP from electrons: -0.4540346012E+02 + Total ESP: 0.4601707995E+07 a.u. ( 0.1252188E+09 eV, 0.2887618E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3409217353E-10 -0.1723132748E-10 -0.6337597114E-11 + Norm of gradient is: 0.3872157124E-10 + + Components of Laplacian in x/y/z are: + -0.8633618332E+05 -0.8633563651E+05 -0.8633597439E+05 + Total: -0.2590077942E+06 + + Hessian matrix: + -0.8633618332E+05 -0.1642418342E+00 -0.5137307054E+00 + -0.1642418342E+00 -0.8633563651E+05 -0.1427435916E+00 + -0.5137307054E+00 -0.1427435916E+00 -0.8633597439E+05 + Eigenvalues of Hessian: -0.8633664979E+05 -0.8633559097E+05 -0.8633555346E+05 + Eigenvectors(columns) of Hessian: + -0.7563127907E+00 0.2709452097E+00 -0.5954659150E+00 + -0.2098790871E+00 -0.9625834466E+00 -0.1714172602E+00 + -0.6196303183E+00 -0.4669223823E-02 0.7848799061E+00 + Determinant of Hessian: -0.6435387992E+15 + Ellipticity of electron density: 0.000012 + eta index: -1.000013 + + ---------------- CP 117, Type (3,-3) ---------------- + Corresponding nucleus: 12(C ) + Position (Bohr): 4.404571524890 2.585898310244 -5.117752681597 + Position (Angstrom): 2.330798874764 1.368398455494 -2.708198090139 + Density of all electrons: 0.1123961050E+03 + Density of Alpha electrons: 0.5619805249E+02 + Density of Beta electrons: 0.5619805249E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5749292600E+01 + G(r) in X,Y,Z: 0.1847971504E+01 0.1990895505E+01 0.1910425591E+01 + Hamiltonian kinetic energy K(r): 0.6473771933E+05 + Potential energy density V(r): -0.6474346862E+05 + Energy density E(r) or H(r): -0.6473771933E+05 + Laplacian of electron density: -0.2589278801E+06 + Electron localization function (ELF): 0.9999994149E+00 + Localized orbital locator (LOL): 0.9992356452E+00 + Local information entropy: 0.3658458937E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123961050E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213909937E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1929596638E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2849753785E+04 + Wavefunction value for orbital 1 : -0.2829136114E-05 + Average local ionization energy (ALIE): 0.9532477012E+01 + Delta-g (under promolecular approximation): 0.4937536405E-01 + Delta-g (under Hirshfeld partition): 0.5940050373E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1167445325E+07 + ESP from electrons: -0.5076600311E+02 + Total ESP: 0.1167394559E+07 a.u. ( 0.3176642E+08 eV, 0.7325518E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1264249816E-10 -0.2339128891E-11 -0.3108080460E-10 + Norm of gradient is: 0.3363511109E-10 + + Components of Laplacian in x/y/z are: + -0.8630944274E+05 -0.8630911579E+05 -0.8630932159E+05 + Total: -0.2589278801E+06 + + Hessian matrix: + -0.8630944274E+05 -0.3886534828E+00 -0.6418432470E+00 + -0.3886534828E+00 -0.8630911579E+05 0.1151903267E+00 + -0.6418432470E+00 0.1151903267E+00 -0.8630932159E+05 + Eigenvalues of Hessian: -0.8631007740E+05 -0.8630927897E+05 -0.8630852376E+05 + Eigenvectors(columns) of Hessian: + -0.7584179047E+00 0.1831409948E+00 0.6255091189E+00 + -0.2336445441E+00 0.8195317800E+00 -0.5232378891E+00 + -0.6084509092E+00 -0.5429797764E+00 -0.5787576812E+00 + Determinant of Hessian: -0.6429433119E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000018 + + ---------------- CP 118, Type (3,-1) ---------------- + Position (Bohr): 0.008045253333 0.316980102035 -0.872679549725 + Position (Angstrom): 0.004257364720 0.167738646307 -0.461802130136 + Density of all electrons: 0.1430377098E+02 + Density of Alpha electrons: 0.7151885492E+01 + Density of Beta electrons: 0.7151885492E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1742728456E+03 + G(r) in X,Y,Z: 0.1527999151E+02 0.1135053363E+03 0.4548751784E+02 + Hamiltonian kinetic energy K(r): 0.3233636578E+03 + Potential energy density V(r): -0.4976365034E+03 + Energy density E(r) or H(r): -0.3233636578E+03 + Laplacian of electron density: -0.5963632488E+03 + Electron localization function (ELF): 0.6585074753E+00 + Localized orbital locator (LOL): 0.5813517920E+00 + Local information entropy: 0.1533964209E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430377098E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659718375E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1444001757E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5111160142E+02 + Wavefunction value for orbital 1 : 0.5944372946E-05 + Average local ionization energy (ALIE): 0.6026005912E+01 + Delta-g (under promolecular approximation): 0.1684384742E-02 + Delta-g (under Hirshfeld partition): 0.3611209331E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1779342678E+03 + ESP from electrons: -0.7987681784E+02 + Total ESP: 0.9805744996E+02 a.u. ( 0.2668279E+04 eV, 0.6153203E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4551914401E-14 -0.2486899575E-13 -0.2664535259E-13 + Norm of gradient is: 0.3673093640E-13 + + Components of Laplacian in x/y/z are: + -0.4886397167E+03 0.1855048102E+03 -0.2932283423E+03 + Total: -0.5963632488E+03 + + Hessian matrix: + -0.4886397167E+03 0.1917495947E+02 -0.1507386163E+03 + 0.1917495947E+02 0.1855048102E+03 0.1350771949E+02 + -0.1507386163E+03 0.1350771949E+02 -0.2932283423E+03 + Eigenvalues of Hessian: -0.5712857099E+03 -0.2113180443E+03 0.1862405054E+03 + Eigenvectors(columns) of Hessian: + 0.8780840782E+00 -0.4779151860E+00 0.2377870091E-01 + -0.3077123392E-01 -0.6806314452E-02 0.9995032793E+00 + 0.4775159503E+00 0.8783796156E+00 0.2068255633E-01 + Determinant of Hessian: 0.2248350862E+08 + Ellipticity of electron density: 1.703440 + eta index: 3.067462 + + ---------------- CP 119, Type (3,+1) ---------------- + Position (Bohr): 0.836552540037 0.311065159735 -0.667291476287 + Position (Angstrom): 0.442684539910 0.164608593637 -0.353115442281 + Density of all electrons: 0.1232735377E+02 + Density of Alpha electrons: 0.6163676885E+01 + Density of Beta electrons: 0.6163676885E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2067310448E+03 + G(r) in X,Y,Z: 0.1475631874E+01 0.1017659425E+03 0.1034894704E+03 + Hamiltonian kinetic energy K(r): 0.2476772140E+03 + Potential energy density V(r): -0.4544082587E+03 + Energy density E(r) or H(r): -0.2476772140E+03 + Laplacian of electron density: -0.1637846768E+03 + Electron localization function (ELF): 0.4549678572E+00 + Localized orbital locator (LOL): 0.4774380944E+00 + Local information entropy: 0.1388426366E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1232735377E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1627373325E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6798352632E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1169572517E+02 + Wavefunction value for orbital 1 : -0.5990432391E-05 + Average local ionization energy (ALIE): 0.6976064093E+01 + Delta-g (under promolecular approximation): 0.1814588241E-02 + Delta-g (under Hirshfeld partition): 0.3301837282E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758430774E+03 + ESP from electrons: -0.7981361020E+02 + Total ESP: 0.9602946720E+02 a.u. ( 0.2613095E+04 eV, 0.6025945E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1687538997E-13 -0.4440892099E-15 -0.8881784197E-15 + Norm of gradient is: 0.1690458112E-13 + + Components of Laplacian in x/y/z are: + -0.5351948768E+03 0.1803779553E+03 0.1910322447E+03 + Total: -0.1637846768E+03 + + Hessian matrix: + -0.5351948768E+03 -0.1182864836E+02 0.5093258544E+01 + -0.1182864836E+02 0.1803779553E+03 0.1849950233E+02 + 0.5093258544E+01 0.1849950233E+02 0.1910322447E+03 + Eigenvalues of Hessian: -0.5354304945E+03 0.1666768948E+03 0.2049689229E+03 + Eigenvectors(columns) of Hessian: + -0.9998326591E+00 -0.1782003110E-01 -0.4135242715E-02 + -0.1671427874E-01 0.7979935801E+00 0.6024341284E+00 + 0.7435497763E-02 -0.6024024341E+00 0.7981578921E+00 + Determinant of Hessian: -0.1829222446E+08 + Ellipticity of electron density: -4.212386 + eta index: 2.612252 + + ---------------- CP 120, Type (3,-3) ---------------- + Corresponding nucleus: 13(N ) + Position (Bohr): 3.892281135092 0.528743946559 -3.774931584688 + Position (Angstrom): 2.059706475119 0.279799246922 -1.997607767335 + Density of all electrons: 0.1831431872E+03 + Density of Alpha electrons: 0.9157159362E+02 + Density of Beta electrons: 0.9157159362E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1864025507E+02 + G(r) in X,Y,Z: 0.6301171090E+01 0.5618432385E+01 0.6720651595E+01 + Hamiltonian kinetic energy K(r): 0.1450333422E+06 + Potential energy density V(r): -0.1450519825E+06 + Energy density E(r) or H(r): -0.1450333422E+06 + Laplacian of electron density: -0.5800588080E+06 + Electron localization function (ELF): 0.9999987918E+00 + Localized orbital locator (LOL): 0.9989020357E+00 + Local information entropy: 0.2721485035E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831431872E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931240653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2182862111E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8472930505E+04 + Wavefunction value for orbital 1 : 0.1388749740E-04 + Average local ionization energy (ALIE): 0.1328646845E+02 + Delta-g (under promolecular approximation): 0.5567458511E-01 + Delta-g (under Hirshfeld partition): 0.7440356286E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3658455508E+06 + ESP from electrons: -0.5873207976E+02 + Total ESP: 0.3657868187E+06 a.u. ( 0.9953566E+07 eV, 0.2295349E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1832989316E-10 0.1685873663E-11 -0.3743794164E-10 + Norm of gradient is: 0.4171842072E-10 + + Components of Laplacian in x/y/z are: + -0.1933523663E+06 -0.1933557947E+06 -0.1933506469E+06 + Total: -0.5800588080E+06 + + Hessian matrix: + -0.1933523663E+06 0.1122661989E+00 -0.3620514483E+01 + 0.1122661989E+00 -0.1933557947E+06 0.8343624190E-01 + -0.3620514483E+01 0.8343624190E-01 -0.1933506469E+06 + Eigenvalues of Hessian: -0.1933558273E+06 -0.1933551952E+06 -0.1933477854E+06 + Eigenvectors(columns) of Hessian: + 0.1785023631E+00 -0.7639643142E+00 -0.6200769573E+00 + -0.9738654040E+00 -0.2271253087E+00 -0.5187181977E-03 + 0.1404388882E+00 -0.6039640889E+00 0.7845408198E+00 + Determinant of Hessian: -0.7228568700E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000042 + + ---------------- CP 121, Type (3,-1) ---------------- + Position (Bohr): 0.315767835799 0.355389338165 -0.715137139163 + Position (Angstrom): 0.167097142641 0.188063938755 -0.378434276715 + Density of all electrons: 0.1693343521E+01 + Density of Alpha electrons: 0.8466717604E+00 + Density of Beta electrons: 0.8466717604E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4264263555E+03 + G(r) in X,Y,Z: 0.1741616821E+03 0.1281501299E+03 0.1241145436E+03 + Hamiltonian kinetic energy K(r): 0.1067023631E+03 + Potential energy density V(r): -0.5331287186E+03 + Energy density E(r) or H(r): -0.1067023631E+03 + Laplacian of electron density: 0.1278895970E+04 + Electron localization function (ELF): 0.2623123334E-03 + Localized orbital locator (LOL): 0.1593998539E-01 + Local information entropy: 0.3125136562E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693343521E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6288337028E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3013757522E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1185125532E+03 + Wavefunction value for orbital 1 : -0.2142158210E-05 + Average local ionization energy (ALIE): 0.4173721999E+01 + Delta-g (under promolecular approximation): 0.1406548612E-02 + Delta-g (under Hirshfeld partition): 0.7388355504E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6243971744E+03 + ESP from electrons: -0.8256878509E+02 + Total ESP: 0.5418283893E+03 a.u. ( 0.1474390E+05 eV, 0.3400027E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4840572387E-13 0.4996003611E-13 -0.2953193246E-13 + Norm of gradient is: 0.7557284133E-13 + + Components of Laplacian in x/y/z are: + 0.8738298341E+03 0.2165611888E+03 0.1885049468E+03 + Total: 0.1278895970E+04 + + Hessian matrix: + 0.8738298341E+03 -0.7082462051E+03 0.7072524436E+03 + -0.7082462051E+03 0.2165611888E+03 -0.5534820281E+03 + 0.7072524436E+03 -0.5534820281E+03 0.1885049468E+03 + Eigenvalues of Hessian: -0.3515734499E+03 -0.1871410706E+03 0.1817610490E+04 + Eigenvectors(columns) of Hessian: + -0.3724879395E-01 0.6850332857E+00 -0.7275588807E+00 + 0.6731150919E+00 0.5553204630E+00 0.4884007129E+00 + 0.7385990796E+00 -0.4715385253E+00 -0.4817912606E+00 + Determinant of Hessian: 0.1195875589E+09 + Ellipticity of electron density: 0.878655 + eta index: 0.193426 + + ---------------- CP 122, Type (3,-1) ---------------- + Position (Bohr): 0.009050244506 0.090857739693 -0.666836531426 + Position (Angstrom): 0.004789183146 0.048079845280 -0.352874695828 + Density of all electrons: 0.1402687316E+02 + Density of Alpha electrons: 0.7013436580E+01 + Density of Beta electrons: 0.7013436580E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802976147E+03 + G(r) in X,Y,Z: 0.1584470600E+02 0.4602193472E+02 0.1184309739E+03 + Hamiltonian kinetic energy K(r): 0.3122425352E+03 + Potential energy density V(r): -0.4925401499E+03 + Energy density E(r) or H(r): -0.3122425352E+03 + Laplacian of electron density: -0.5277796823E+03 + Electron localization function (ELF): 0.6279695325E+00 + Localized orbital locator (LOL): 0.5650683990E+00 + Local information entropy: 0.1514203938E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1402687316E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655364510E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6849776981E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6240075865E+02 + Wavefunction value for orbital 1 : 0.8606833084E-05 + Average local ionization energy (ALIE): 0.6138138089E+01 + Delta-g (under promolecular approximation): 0.1489984502E-02 + Delta-g (under Hirshfeld partition): 0.3143931409E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776675329E+03 + ESP from electrons: -0.7989062827E+02 + Total ESP: 0.9777690467E+02 a.u. ( 0.2660645E+04 eV, 0.6135599E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 0.1065814104E-13 0.0000000000E+00 + Norm of gradient is: 0.1387379043E-13 + + Components of Laplacian in x/y/z are: + -0.4778127659E+03 -0.2775481276E+03 0.2275812112E+03 + Total: -0.5277796823E+03 + + Hessian matrix: + -0.4778127659E+03 -0.1610070126E+03 0.6208205528E+01 + -0.1610070126E+03 -0.2775481276E+03 -0.2136910596E+02 + 0.6208205528E+01 -0.2136910596E+02 0.2275812112E+03 + Eigenvalues of Hessian: -0.5673155251E+03 -0.1892053315E+03 0.2287411743E+03 + Eigenvectors(columns) of Hessian: + -0.8739126027E+00 -0.4856790226E+00 0.1981539554E-01 + -0.4860430166E+00 0.8725907896E+00 -0.4845100647E-01 + -0.6240905826E-02 0.5197307979E-01 0.9986289852E+00 + Determinant of Hessian: 0.2455287681E+08 + Ellipticity of electron density: 1.998412 + eta index: 2.480164 + + ---------------- CP 123, Type (3,+1) ---------------- + Position (Bohr): 0.656899560362 -0.052424716112 -0.667625348577 + Position (Angstrom): 0.347616277196 -0.027741965055 -0.353292119888 + Density of all electrons: 0.1246067255E+02 + Density of Alpha electrons: 0.6230336274E+01 + Density of Beta electrons: 0.6230336274E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2259280457E+03 + G(r) in X,Y,Z: 0.7834000780E+02 0.4376910127E+02 0.1038189366E+03 + Hamiltonian kinetic energy K(r): 0.2517964913E+03 + Potential energy density V(r): -0.4777245370E+03 + Energy density E(r) or H(r): -0.2517964913E+03 + Laplacian of electron density: -0.1034737826E+03 + Electron localization function (ELF): 0.4201012445E+00 + Localized orbital locator (LOL): 0.4597922949E+00 + Local information entropy: 0.1398585606E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246067255E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630585632E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691669661E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8777722411E+01 + Wavefunction value for orbital 1 : 0.2883457183E-05 + Average local ionization energy (ALIE): 0.6928709119E+01 + Delta-g (under promolecular approximation): 0.1716120125E-02 + Delta-g (under Hirshfeld partition): 0.3153281621E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760405167E+03 + ESP from electrons: -0.7988321676E+02 + Total ESP: 0.9615729990E+02 a.u. ( 0.2616573E+04 eV, 0.6033967E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2664535259E-14 0.1065814104E-13 0.1931788063E-13 + Norm of gradient is: 0.2222332627E-13 + + Components of Laplacian in x/y/z are: + -0.3116774705E+02 -0.2607519196E+03 0.1884458840E+03 + Total: -0.1034737826E+03 + + Hessian matrix: + -0.3116774705E+02 0.3792322179E+03 -0.7268876109E+01 + 0.3792322179E+03 -0.2607519196E+03 -0.1277924381E+02 + -0.7268876109E+01 -0.1277924381E+02 0.1884458840E+03 + Eigenvalues of Hessian: -0.5422330397E+03 0.1856915564E+03 0.2530677007E+03 + Eigenvectors(columns) of Hessian: + -0.5958082961E+00 0.1685284205E+00 0.7852455958E+00 + 0.8030856525E+00 0.1151347817E+00 0.5846344300E+00 + 0.8118436799E-02 0.9789495153E+00 -0.2039410147E+00 + Determinant of Hessian: -0.2548090522E+08 + Ellipticity of electron density: -3.920074 + eta index: 2.142640 + + ---------------- CP 124, Type (3,-3) ---------------- + Corresponding nucleus: 14(H ) + Position (Bohr): 1.512087239718 -5.094528312425 2.342053887623 + Position (Angstrom): 0.800162108156 -2.695908283236 1.239361544037 + Density of all electrons: 0.3885779265E+00 + Density of Alpha electrons: 0.1942889633E+00 + Density of Beta electrons: 0.1942889633E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7269300319E-02 + G(r) in X,Y,Z: 0.2815478511E-02 0.2389629957E-02 0.2064191851E-02 + Hamiltonian kinetic energy K(r): 0.3132599111E+01 + Potential energy density V(r): -0.3139868412E+01 + Energy density E(r) or H(r): -0.3132599111E+01 + Laplacian of electron density: -0.1250131924E+02 + Electron localization function (ELF): 0.9998498992E+00 + Localized orbital locator (LOL): 0.9879122487E+00 + Local information entropy: 0.9243737269E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3885779265E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2837877182E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4810744632E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1713028447E+00 + Wavefunction value for orbital 1 : 0.1402519546E-04 + Average local ionization energy (ALIE): 0.4376209578E+00 + Delta-g (under promolecular approximation): 0.1205656968E+00 + Delta-g (under Hirshfeld partition): 0.2463408564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5883227327E+02 + ESP from electrons: -0.3894654182E+02 + Total ESP: 0.1988573144E+02 a.u. ( 0.5411183E+03 eV, 0.1247850E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8023096076E-16 -0.1753805434E-14 0.3259111730E-15 + Norm of gradient is: 0.1785633949E-14 + + Components of Laplacian in x/y/z are: + -0.4173202978E+01 -0.4361963613E+01 -0.3966152653E+01 + Total: -0.1250131924E+02 + + Hessian matrix: + -0.4173202978E+01 -0.6864426521E-01 -0.2897976814E+00 + -0.6864426521E-01 -0.4361963613E+01 0.1010415784E+00 + -0.2897976814E+00 0.1010415784E+00 -0.3966152653E+01 + Eigenvalues of Hessian: -0.4386342590E+01 -0.4376941315E+01 -0.3738035339E+01 + Eigenvectors(columns) of Hessian: + 0.7512736043E-01 -0.8218190613E+00 -0.5647736805E+00 + -0.9565200213E+00 -0.2194626090E+00 0.1921083342E+00 + 0.2818249963E+00 -0.5257847408E+00 0.8025740326E+00 + Determinant of Hessian: -0.7176565869E+02 + Ellipticity of electron density: 0.002148 + eta index: -1.173435 + + ---------------- CP 125, Type (3,-3) ---------------- + Corresponding nucleus: 15(H ) + Position (Bohr): 3.187016511330 -9.332166186319 1.634728303894 + Position (Angstrom): 1.686496508567 -4.938369674160 0.865060964439 + Density of all electrons: 0.3912773605E+00 + Density of Alpha electrons: 0.1956386803E+00 + Density of Beta electrons: 0.1956386803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7976288948E-02 + G(r) in X,Y,Z: 0.3307076293E-02 0.2139351709E-02 0.2529860946E-02 + Hamiltonian kinetic energy K(r): 0.3169733167E+01 + Potential energy density V(r): -0.3177709456E+01 + Energy density E(r) or H(r): -0.3169733167E+01 + Laplacian of electron density: -0.1264702751E+02 + Electron localization function (ELF): 0.9998234530E+00 + Localized orbital locator (LOL): 0.9869021945E+00 + Local information entropy: 0.9298138659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3912773605E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850974155E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1060214759E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1006827646E+00 + Wavefunction value for orbital 1 : -0.1943471178E-04 + Average local ionization energy (ALIE): 0.4578255028E+00 + Delta-g (under promolecular approximation): 0.1232897332E+00 + Delta-g (under Hirshfeld partition): 0.2497633746E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4908284432E+02 + ESP from electrons: -0.3047157765E+02 + Total ESP: 0.1861126667E+02 a.u. ( 0.5064383E+03 eV, 0.1167876E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9673251783E-15 0.2877472566E-14 0.6440160905E-16 + Norm of gradient is: 0.3036398184E-14 + + Components of Laplacian in x/y/z are: + -0.4394782242E+01 -0.4082133911E+01 -0.4170111361E+01 + Total: -0.1264702751E+02 + + Hessian matrix: + -0.4394782242E+01 0.9676647315E-01 -0.7957255871E-01 + 0.9676647315E-01 -0.4082133911E+01 -0.2941969692E+00 + -0.7957255871E-01 -0.2941969692E+00 -0.4170111361E+01 + Eigenvalues of Hessian: -0.4425472335E+01 -0.4419372481E+01 -0.3802182697E+01 + Eigenvectors(columns) of Hessian: + 0.5435734661E+00 -0.8134896375E+00 -0.2067909491E+00 + -0.6292179289E+00 -0.2318663879E+00 -0.7418374324E+00 + -0.5555291935E+00 -0.5333597171E+00 0.6378986811E+00 + Determinant of Hessian: -0.7436236927E+02 + Ellipticity of electron density: 0.001380 + eta index: -1.163929 + + ---------------- CP 126, Type (3,-3) ---------------- + Corresponding nucleus: 20(H ) + Position (Bohr): 6.377216983894 4.355820763080 -8.117076338198 + Position (Angstrom): 3.374677896860 2.305001082600 -4.295371817335 + Density of all electrons: 0.3920430836E+00 + Density of Alpha electrons: 0.1960215418E+00 + Density of Beta electrons: 0.1960215418E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8143685497E-02 + G(r) in X,Y,Z: 0.3314281840E-02 0.1962577961E-02 0.2866825696E-02 + Hamiltonian kinetic energy K(r): 0.3180011897E+01 + Potential energy density V(r): -0.3188155583E+01 + Energy density E(r) or H(r): -0.3180011897E+01 + Laplacian of electron density: -0.1268747285E+02 + Electron localization function (ELF): 0.9998171709E+00 + Localized orbital locator (LOL): 0.9866739005E+00 + Local information entropy: 0.9313557884E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3920430836E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853239503E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9877712117E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9011419936E-01 + Wavefunction value for orbital 1 : 0.8164389373E-06 + Average local ionization energy (ALIE): 0.4690770934E+00 + Delta-g (under promolecular approximation): 0.1230917403E+00 + Delta-g (under Hirshfeld partition): 0.2489834333E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4806296765E+02 + ESP from electrons: -0.2929749895E+02 + Total ESP: 0.1876546870E+02 a.u. ( 0.5106344E+03 eV, 0.1177552E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1206500178E-14 -0.1268082861E-14 0.1755973839E-14 + Norm of gradient is: 0.2479338812E-14 + + Components of Laplacian in x/y/z are: + -0.4416264710E+01 -0.3989902141E+01 -0.4281305995E+01 + Total: -0.1268747285E+02 + + Hessian matrix: + -0.4416264710E+01 0.8839176802E-01 -0.4816832608E-01 + 0.8839176802E-01 -0.3989902141E+01 -0.2608606149E+00 + -0.4816832608E-01 -0.2608606149E+00 -0.4281305995E+01 + Eigenvalues of Hessian: -0.4437022330E+01 -0.4430612878E+01 -0.3819837639E+01 + Eigenvectors(columns) of Hessian: + 0.6311211759E+00 -0.7576374057E+00 -0.1663478968E+00 + -0.4801824328E+00 -0.2131797024E+00 -0.8508696996E+00 + -0.6091887167E+00 -0.6168792231E+00 0.4983463971E+00 + Determinant of Hessian: -0.7509315018E+02 + Ellipticity of electron density: 0.001447 + eta index: -1.161574 + + ---------------- CP 127, Type (3,-3) ---------------- + Corresponding nucleus: 21(H ) + Position (Bohr): 3.468579262406 4.253792771452 -4.540325742911 + Position (Angstrom): 1.835493099876 2.251010194556 -2.402636913225 + Density of all electrons: 0.3939627879E+00 + Density of Alpha electrons: 0.1969813939E+00 + Density of Beta electrons: 0.1969813939E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7540008733E-02 + G(r) in X,Y,Z: 0.2977125883E-02 0.1839418177E-02 0.2723464673E-02 + Hamiltonian kinetic energy K(r): 0.3206923076E+01 + Potential energy density V(r): -0.3214463084E+01 + Energy density E(r) or H(r): -0.3206923076E+01 + Laplacian of electron density: -0.1279753227E+02 + Electron localization function (ELF): 0.9998457684E+00 + Localized orbital locator (LOL): 0.9877484525E+00 + Local information entropy: 0.9352190821E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939627879E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2849092873E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7831459741E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1429682587E+00 + Wavefunction value for orbital 1 : -0.2364452475E-05 + Average local ionization energy (ALIE): 0.4582738412E+00 + Delta-g (under promolecular approximation): 0.1189648891E+00 + Delta-g (under Hirshfeld partition): 0.2419236967E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5854587199E+02 + ESP from electrons: -0.3776590356E+02 + Total ESP: 0.2077996844E+02 a.u. ( 0.5654517E+03 eV, 0.1303964E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1909280026E-15 -0.3816391647E-16 -0.4085273786E-15 + Norm of gradient is: 0.4525534286E-15 + + Components of Laplacian in x/y/z are: + -0.4333990496E+01 -0.4042574643E+01 -0.4420967129E+01 + Total: -0.1279753227E+02 + + Hessian matrix: + -0.4333990496E+01 -0.2411533581E+00 -0.7870683924E-01 + -0.2411533581E+00 -0.4042574643E+01 0.1498873123E+00 + -0.7870683924E-01 0.1498873123E+00 -0.4420967129E+01 + Eigenvalues of Hessian: -0.4475787423E+01 -0.4465891980E+01 -0.3855852865E+01 + Eigenvectors(columns) of Hessian: + -0.4572595771E+00 -0.7558465549E+00 -0.4686252923E+00 + -0.5072746014E+00 -0.2111398064E+00 0.8355192762E+00 + 0.7304698200E+00 -0.6197708992E+00 0.2868760613E+00 + Determinant of Hessian: -0.7707226446E+02 + Ellipticity of electron density: 0.002216 + eta index: -1.160778 + + ---------------- CP 128, Type (3,-1) ---------------- + Position (Bohr): 0.392548089556 0.200977239309 -0.665787388388 + Position (Angstrom): 0.207727503177 0.106352574952 -0.352319513242 + Density of all electrons: 0.1818273005E+01 + Density of Alpha electrons: 0.9091365025E+00 + Density of Beta electrons: 0.9091365025E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4868401291E+03 + G(r) in X,Y,Z: 0.8910434887E+02 0.2899108115E+03 0.1078249687E+03 + Hamiltonian kinetic energy K(r): 0.1330415480E+03 + Potential energy density V(r): -0.6198816771E+03 + Energy density E(r) or H(r): -0.1330415480E+03 + Laplacian of electron density: 0.1415194325E+04 + Electron localization function (ELF): 0.2551431438E-03 + Localized orbital locator (LOL): 0.1572404388E-01 + Local information entropy: 0.3308804747E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1818273005E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6753076019E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3220102907E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1410191259E+03 + Wavefunction value for orbital 1 : -0.6399572276E-05 + Average local ionization energy (ALIE): 0.3933641630E+01 + Delta-g (under promolecular approximation): 0.1231323338E-02 + Delta-g (under Hirshfeld partition): 0.7371893093E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6398840281E+03 + ESP from electrons: -0.8260672979E+02 + Total ESP: 0.5572772984E+03 a.u. ( 0.1516429E+05 eV, 0.3496971E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2220446049E-14 -0.3375077995E-13 0.0000000000E+00 + Norm of gradient is: 0.3382374207E-13 + + Components of Laplacian in x/y/z are: + -0.4704989900E+03 0.2175658830E+04 -0.2899655154E+03 + Total: 0.1415194325E+04 + + Hessian matrix: + -0.4704989900E+03 -0.1340264702E+02 0.1577537793E+01 + -0.1340264702E+02 0.2175658830E+04 0.3953987841E+02 + 0.1577537793E+01 0.3953987841E+02 -0.2899655154E+03 + Eigenvalues of Hessian: -0.4705844274E+03 -0.2905815869E+03 0.2176360339E+04 + Eigenvectors(columns) of Hessian: + -0.9999376626E+00 0.9956637003E-02 0.5053337048E-02 + -0.5212010683E-02 -0.1597550130E-01 -0.9998587992E+00 + 0.9874501525E-02 0.9998228087E+00 -0.1602639953E-01 + Determinant of Hessian: 0.2976024112E+09 + Ellipticity of electron density: 0.619457 + eta index: 0.216225 + + ---------------- CP 129, Type (3,+1) ---------------- + Position (Bohr): 0.406863973136 0.619998131695 -0.975399234079 + Position (Angstrom): 0.215303142521 0.328088882095 -0.516159046207 + Density of all electrons: 0.1237551824E+02 + Density of Alpha electrons: 0.6187759122E+01 + Density of Beta electrons: 0.6187759122E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1970226797E+03 + G(r) in X,Y,Z: 0.8605275373E+02 0.5464120691E+02 0.5632871904E+02 + Hamiltonian kinetic energy K(r): 0.2490174808E+03 + Potential energy density V(r): -0.4460401605E+03 + Energy density E(r) or H(r): -0.2490174808E+03 + Laplacian of electron density: -0.2079792046E+03 + Electron localization function (ELF): 0.4821525762E+00 + Localized orbital locator (LOL): 0.4910734565E+00 + Local information entropy: 0.1392102623E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1237551824E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1629203166E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6499723864E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1350736305E+02 + Wavefunction value for orbital 1 : -0.3114557104E-05 + Average local ionization energy (ALIE): 0.6972079349E+01 + Delta-g (under promolecular approximation): 0.1928587100E-02 + Delta-g (under Hirshfeld partition): 0.3510501315E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758660101E+03 + ESP from electrons: -0.7975594871E+02 + Total ESP: 0.9611006140E+02 a.u. ( 0.2615288E+04 eV, 0.6031002E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1332267630E-14 0.2486899575E-13 0.1598721155E-13 + Norm of gradient is: 0.2959447280E-13 + + Components of Laplacian in x/y/z are: + 0.1321467018E+03 -0.1757925066E+03 -0.1643333998E+03 + Total: -0.2079792046E+03 + + Hessian matrix: + 0.1321467018E+03 -0.1888360290E+02 0.1222687704E+02 + -0.1888360290E+02 -0.1757925066E+03 0.3680046072E+03 + 0.1222687704E+02 0.3680046072E+03 -0.1643333998E+03 + Eigenvalues of Hessian: -0.5388357783E+03 0.1325562163E+03 0.1983003575E+03 + Eigenvectors(columns) of Hessian: + 0.3282268637E-01 0.9970705550E+00 0.6908675352E-01 + 0.7123472050E+00 0.2514834843E-01 -0.7013765181E+00 + -0.7010592919E+00 0.7223481726E-01 -0.7094349867E+00 + Determinant of Hessian: -0.1416380767E+08 + Ellipticity of electron density: -5.064960 + eta index: 2.717271 + + ---------------- CP 130, Type (3,-3) ---------------- + Corresponding nucleus: 22(C ) + Position (Bohr): 4.483942531303 7.719343220420 0.687294158305 + Position (Angstrom): 2.372800202564 4.084900515385 0.363700405762 + Density of all electrons: 0.1121781496E+03 + Density of Alpha electrons: 0.5608907481E+02 + Density of Beta electrons: 0.5608907481E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5768554871E+01 + G(r) in X,Y,Z: 0.1917803100E+01 0.1932854091E+01 0.1917897680E+01 + Hamiltonian kinetic energy K(r): 0.6459322259E+05 + Potential energy density V(r): -0.6459899114E+05 + Energy density E(r) or H(r): -0.6459322259E+05 + Laplacian of electron density: -0.2583498161E+06 + Electron localization function (ELF): 0.9999994071E+00 + Localized orbital locator (LOL): 0.9992306032E+00 + Local information entropy: 0.3659253828E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121781496E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213941272E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4059411464E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2296160140E+04 + Wavefunction value for orbital 1 : -0.8802784553E-06 + Average local ionization energy (ALIE): 0.9504410618E+01 + Delta-g (under promolecular approximation): 0.3992988548E-01 + Delta-g (under Hirshfeld partition): 0.4910027402E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4760080298E+07 + ESP from electrons: -0.4457414270E+02 + Total ESP: 0.4760035724E+07 a.u. ( 0.1295272E+09 eV, 0.2986970E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2845947089E-10 -0.1293906648E-10 0.3493802470E-11 + Norm of gradient is: 0.3145739310E-10 + + Components of Laplacian in x/y/z are: + -0.8611661982E+05 -0.8611657582E+05 -0.8611662049E+05 + Total: -0.2583498161E+06 + + Hessian matrix: + -0.8611661982E+05 -0.2661018397E+00 0.7324324780E-01 + -0.2661018397E+00 -0.8611657582E+05 0.1314223795E+00 + 0.7324324780E-01 0.1314223795E+00 -0.8611662049E+05 + Eigenvalues of Hessian: -0.8611693132E+05 -0.8611656250E+05 -0.8611632231E+05 + Eigenvectors(columns) of Hessian: + -0.6442487910E+00 0.4315681165E+00 0.6314209816E+00 + -0.6381125499E+00 0.1518009976E+00 -0.7548303324E+00 + 0.4216110398E+00 0.8892161818E+00 -0.1775914221E+00 + Determinant of Hessian: -0.6386467496E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000007 + + ---------------- CP 131, Type (3,-3) ---------------- + Corresponding nucleus: 23(C ) + Position (Bohr): 2.499730664901 5.776696638780 1.343027533887 + Position (Angstrom): 1.322800501261 3.056896215542 0.710699564548 + Density of all electrons: 0.1124629017E+03 + Density of Alpha electrons: 0.5623145087E+02 + Density of Beta electrons: 0.5623145087E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5477302358E+01 + G(r) in X,Y,Z: 0.2065315627E+01 0.1897196118E+01 0.1514790613E+01 + Hamiltonian kinetic energy K(r): 0.6478413384E+05 + Potential energy density V(r): -0.6478961114E+05 + Energy density E(r) or H(r): -0.6478413384E+05 + Laplacian of electron density: -0.2591146261E+06 + Electron localization function (ELF): 0.9999994700E+00 + Localized orbital locator (LOL): 0.9992724996E+00 + Local information entropy: 0.3658212259E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124629017E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213836956E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1140753231E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3203785153E+04 + Wavefunction value for orbital 1 : -0.2496544035E-05 + Average local ionization energy (ALIE): 0.9572492672E+01 + Delta-g (under promolecular approximation): 0.4875777268E-01 + Delta-g (under Hirshfeld partition): 0.5693414933E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8233139605E+06 + ESP from electrons: -0.5191258945E+02 + Total ESP: 0.8232620479E+06 a.u. ( 0.2240210E+08 eV, 0.5166052E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1368888336E-10 0.1223599000E-10 0.2003064381E-11 + Norm of gradient is: 0.1846935965E-10 + + Components of Laplacian in x/y/z are: + -0.8637070527E+05 -0.8637141384E+05 -0.8637250703E+05 + Total: -0.2591146261E+06 + + Hessian matrix: + -0.8637070527E+05 0.2478039645E+00 -0.5556577559E+00 + 0.2478039645E+00 -0.8637141384E+05 0.7588617566E-01 + -0.5556577559E+00 0.7588617566E-01 -0.8637250703E+05 + Eigenvalues of Hessian: -0.8637268050E+05 -0.8637145008E+05 -0.8637049556E+05 + Eigenvectors(columns) of Hessian: + 0.2821175113E+00 -0.1936900082E+00 -0.9396243348E+00 + -0.1122745838E+00 0.9660125331E+00 -0.2328394376E+00 + 0.9527875564E+00 0.1711840138E+00 0.2507825867E+00 + Determinant of Hessian: -0.6443354414E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000025 + + ---------------- CP 132, Type (3,-3) ---------------- + Corresponding nucleus: 24(C ) + Position (Bohr): 0.040251474805 6.661851564824 2.108933838966 + Position (Angstrom): 0.021300163172 3.525300030523 1.115999726883 + Density of all electrons: 0.1124407189E+03 + Density of Alpha electrons: 0.5622035945E+02 + Density of Beta electrons: 0.5622035945E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5699381987E+01 + G(r) in X,Y,Z: 0.1946501795E+01 0.2020269820E+01 0.1732610371E+01 + Hamiltonian kinetic energy K(r): 0.6476924556E+05 + Potential energy density V(r): -0.6477494495E+05 + Energy density E(r) or H(r): -0.6476924556E+05 + Laplacian of electron density: -0.2590541847E+06 + Electron localization function (ELF): 0.9999994257E+00 + Localized orbital locator (LOL): 0.9992427763E+00 + Local information entropy: 0.3658294339E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124407189E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213947035E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2090135431E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2950119860E+04 + Wavefunction value for orbital 1 : 0.2450981400E-04 + Average local ionization energy (ALIE): 0.9499563330E+01 + Delta-g (under promolecular approximation): 0.3664752989E-01 + Delta-g (under Hirshfeld partition): 0.4521937058E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9827025678E+07 + ESP from electrons: -0.5030042477E+02 + Total ESP: 0.9826975378E+07 a.u. ( 0.2674056E+09 eV, 0.6166525E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9238096399E-13 0.1396216476E-10 -0.1512684422E-10 + Norm of gradient is: 0.2058572309E-10 + + Components of Laplacian in x/y/z are: + -0.8635137879E+05 -0.8635100951E+05 -0.8635179642E+05 + Total: -0.2590541847E+06 + + Hessian matrix: + -0.8635137879E+05 0.5662162214E-01 -0.3207476044E+00 + 0.5662162214E-01 -0.8635100951E+05 0.1158313478E+00 + -0.3207476044E+00 0.1158313478E+00 -0.8635179642E+05 + Eigenvalues of Hessian: -0.8635198731E+05 -0.8635120501E+05 -0.8635099241E+05 + Eigenvectors(columns) of Hessian: + 0.4717776470E+00 -0.8808127443E+00 0.3993446217E-01 + -0.1306171233E+00 -0.2502519965E-01 0.9911169994E+00 + 0.8719891163E+00 0.4728029705E+00 0.1268555566E+00 + Determinant of Hessian: -0.6438846510E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000012 + + ---------------- CP 133, Type (3,-3) ---------------- + Corresponding nucleus: 25(C ) + Position (Bohr): -1.973062187496 4.992461037765 2.803973020220 + Position (Angstrom): -1.044099545317 2.641896607506 1.483798622287 + Density of all electrons: 0.1124774014E+03 + Density of Alpha electrons: 0.5623870070E+02 + Density of Beta electrons: 0.5623870070E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5495715971E+01 + G(r) in X,Y,Z: 0.2014980738E+01 0.1903318919E+01 0.1577416313E+01 + Hamiltonian kinetic energy K(r): 0.6479350074E+05 + Potential energy density V(r): -0.6479899646E+05 + Energy density E(r) or H(r): -0.6479350074E+05 + Laplacian of electron density: -0.2591520201E+06 + Electron localization function (ELF): 0.9999994666E+00 + Localized orbital locator (LOL): 0.9992702124E+00 + Local information entropy: 0.3658158523E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124774014E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213844743E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2056916219E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3405105920E+04 + Wavefunction value for orbital 1 : 0.2072448815E-04 + Average local ionization energy (ALIE): 0.9563811911E+01 + Delta-g (under promolecular approximation): 0.5029220617E-01 + Delta-g (under Hirshfeld partition): 0.5864483981E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8570100942E+06 + ESP from electrons: -0.5209579429E+02 + Total ESP: 0.8569579984E+06 a.u. ( 0.2331901E+08 eV, 0.5377497E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6843969835E-12 -0.3659161862E-10 0.5277833726E-11 + Norm of gradient is: 0.3697662074E-10 + + Components of Laplacian in x/y/z are: + -0.8638333909E+05 -0.8638388744E+05 -0.8638479358E+05 + Total: -0.2591520201E+06 + + Hessian matrix: + -0.8638333909E+05 0.1767027113E+00 -0.8420999021E+00 + 0.1767027113E+00 -0.8638388744E+05 0.2663576212E+00 + -0.8420999021E+00 0.2663576212E+00 -0.8638479358E+05 + Eigenvalues of Hessian: -0.8638525210E+05 -0.8638381712E+05 -0.8638295089E+05 + Eigenvectors(columns) of Hessian: + -0.4098842542E+00 0.4281011050E-01 0.9111323683E+00 + 0.2255769989E+00 0.9726272179E+00 0.5577914150E-01 + -0.8838042293E+00 0.2283934971E+00 -0.4083215581E+00 + Determinant of Hessian: -0.6446144422E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000027 + + ---------------- CP 134, Type (3,-1) ---------------- + Position (Bohr): 0.391532765704 0.406416681018 -0.662493322169 + Position (Angstrom): 0.207190216932 0.215066445725 -0.350576368467 + Density of all electrons: 0.1817124536E+01 + Density of Alpha electrons: 0.9085622678E+00 + Density of Beta electrons: 0.9085622678E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4863529577E+03 + G(r) in X,Y,Z: 0.8882517911E+02 0.2892527563E+03 0.1082750223E+03 + Hamiltonian kinetic energy K(r): 0.1326961326E+03 + Potential energy density V(r): -0.6190490903E+03 + Energy density E(r) or H(r): -0.1326961326E+03 + Laplacian of electron density: 0.1414627300E+04 + Electron localization function (ELF): 0.2551166875E-03 + Localized orbital locator (LOL): 0.1572324125E-01 + Local information entropy: 0.3307130799E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1817124536E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6746943671E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2278882989E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1293534962E+03 + Wavefunction value for orbital 1 : -0.5430846776E-05 + Average local ionization energy (ALIE): 0.3937882112E+01 + Delta-g (under promolecular approximation): 0.1514189757E-02 + Delta-g (under Hirshfeld partition): 0.7828926103E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6397009309E+03 + ESP from electrons: -0.8262019681E+02 + Total ESP: 0.5570807341E+03 a.u. ( 0.1515894E+05 eV, 0.3495737E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287858709E-13 0.5861977570E-13 -0.1065814104E-13 + Norm of gradient is: 0.6095680502E-13 + + Components of Laplacian in x/y/z are: + -0.4701946238E+03 0.2171402075E+04 -0.2865801506E+03 + Total: 0.1414627300E+04 + + Hessian matrix: + -0.4701946238E+03 -0.1501787066E+02 0.1118492242E+02 + -0.1501787066E+02 0.2171402075E+04 0.4157971557E+02 + 0.1118492242E+02 0.4157971557E+02 -0.2865801506E+03 + Eigenvalues of Hessian: -0.4709898590E+03 -0.2865712797E+03 0.2172188439E+04 + Eigenvectors(columns) of Hessian: + 0.9980519248E+00 -0.6213590742E-01 -0.5611095390E-02 + 0.6648502443E-02 0.1650162293E-01 0.9998417344E+00 + -0.6203348127E-01 -0.9979312729E+00 0.1688258726E-01 + Determinant of Hessian: 0.2931849800E+09 + Ellipticity of electron density: 0.643535 + eta index: 0.216827 + + ---------------- CP 135, Type (3,-3) ---------------- + Corresponding nucleus: 26(O ) + Position (Bohr): -1.971170048462 2.625790831898 2.167517872923 + Position (Angstrom): -1.043098268460 1.389508668838 1.147001062576 + Density of all electrons: 0.2788859231E+03 + Density of Alpha electrons: 0.1394429615E+03 + Density of Beta electrons: 0.1394429615E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5078765959E+02 + G(r) in X,Y,Z: 0.1947001373E+02 0.1513902552E+02 0.1617862034E+02 + Hamiltonian kinetic energy K(r): 0.2907698180E+06 + Potential energy density V(r): -0.2908206056E+06 + Energy density E(r) or H(r): -0.2907698180E+06 + Laplacian of electron density: -0.1162876121E+07 + Electron localization function (ELF): 0.9999977922E+00 + Localized orbital locator (LOL): 0.9985163420E+00 + Local information entropy: -0.1051071996E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2788859231E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923226235E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6676584744E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2352124139E+05 + Wavefunction value for orbital 1 : 0.3357040500E-04 + Average local ionization energy (ALIE): 0.1761479535E+02 + Delta-g (under promolecular approximation): 0.4665950977E-01 + Delta-g (under Hirshfeld partition): 0.6936180595E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4758517048E+06 + ESP from electrons: -0.6239809010E+02 + Total ESP: 0.4757893067E+06 a.u. ( 0.1294689E+08 eV, 0.2985625E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9600154005E-11 -0.1426636587E-10 -0.4971401069E-10 + Norm of gradient is: 0.5260394482E-10 + + Components of Laplacian in x/y/z are: + -0.3876149992E+06 -0.3876326861E+06 -0.3876284359E+06 + Total: -0.1162876121E+07 + + Hessian matrix: + -0.3876149992E+06 0.2157312080E+01 -0.5560538985E+01 + 0.2157312080E+01 -0.3876326861E+06 -0.2366246916E+01 + -0.5560538985E+01 -0.2366246916E+01 -0.3876284359E+06 + Eigenvalues of Hessian: -0.3876337480E+06 -0.3876297782E+06 -0.3876125950E+06 + Eigenvectors(columns) of Hessian: + -0.2235381405E-01 0.3732307355E+00 -0.9274692044E+00 + -0.9043400200E+00 -0.4030588270E+00 -0.1404019596E+00 + -0.4262269762E+00 0.8356089995E+00 0.3465373929E+00 + Determinant of Hessian: -0.5824204205E+17 + Ellipticity of electron density: 0.000010 + eta index: -1.000055 + + ---------------- CP 136, Type (3,+1) ---------------- + Position (Bohr): 0.128287015027 0.308868627189 -0.307136468137 + Position (Angstrom): 0.067886564807 0.163446238672 -0.162529619576 + Density of all electrons: 0.1243529471E+02 + Density of Alpha electrons: 0.6217647357E+01 + Density of Beta electrons: 0.6217647357E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2252440860E+03 + G(r) in X,Y,Z: 0.7801250112E+02 0.1041583297E+03 0.4307325511E+02 + Hamiltonian kinetic energy K(r): 0.2506155849E+03 + Potential energy density V(r): -0.4758596709E+03 + Energy density E(r) or H(r): -0.2506155849E+03 + Laplacian of electron density: -0.1014859958E+03 + Electron localization function (ELF): 0.4199229638E+00 + Localized orbital locator (LOL): 0.4597014063E+00 + Local information entropy: 0.1396655748E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1243529471E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630134874E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2805174878E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1778534306E+02 + Wavefunction value for orbital 1 : 0.1953232183E-04 + Average local ionization energy (ALIE): 0.6941324954E+01 + Delta-g (under promolecular approximation): 0.1743480056E-02 + Delta-g (under Hirshfeld partition): 0.3126794552E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760002562E+03 + ESP from electrons: -0.7987273838E+02 + Total ESP: 0.9612751779E+02 a.u. ( 0.2615763E+04 eV, 0.6032098E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.2042810365E-13 -0.1065814104E-13 + Norm of gradient is: 0.2411204029E-13 + + Components of Laplacian in x/y/z are: + -0.2762028116E+02 0.1885019286E+03 -0.2623676433E+03 + Total: -0.1014859958E+03 + + Hessian matrix: + -0.2762028116E+02 0.5663242224E+01 0.3797329949E+03 + 0.5663242224E+01 0.1885019286E+03 -0.6357901178E+01 + 0.3797329949E+03 -0.6357901178E+01 -0.2623676433E+03 + Eigenvalues of Hessian: -0.5425513780E+03 0.1885906412E+03 0.2524747410E+03 + Eigenvectors(columns) of Hessian: + -0.5935558019E+00 -0.2988781086E-02 -0.8047872869E+00 + 0.1159657210E-01 0.9998575215E+00 -0.1226605845E-01 + 0.8047092826E+00 -0.1661336395E-01 -0.5934365734E+00 + Determinant of Hessian: -0.2583324383E+08 + Ellipticity of electron density: -3.876873 + eta index: 2.148933 + + ---------------- CP 137, Type (3,-3) ---------------- + Corresponding nucleus: 27(C ) + Position (Bohr): -4.286843518637 6.099092495905 4.053462519540 + Position (Angstrom): -2.268499896770 3.227500756023 2.144999990590 + Density of all electrons: 0.1121786934E+03 + Density of Alpha electrons: 0.5608934669E+02 + Density of Beta electrons: 0.5608934669E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5774727449E+01 + G(r) in X,Y,Z: 0.1882489959E+01 0.1978986173E+01 0.1913251317E+01 + Hamiltonian kinetic energy K(r): 0.6459349847E+05 + Potential energy density V(r): -0.6459927320E+05 + Energy density E(r) or H(r): -0.6459349847E+05 + Laplacian of electron density: -0.2583508950E+06 + Electron localization function (ELF): 0.9999994059E+00 + Localized orbital locator (LOL): 0.9992297868E+00 + Local information entropy: 0.3659251864E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121786934E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213939355E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1966410075E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2422781284E+04 + Wavefunction value for orbital 1 : 0.3986468846E-05 + Average local ionization energy (ALIE): 0.9490850276E+01 + Delta-g (under promolecular approximation): 0.3986869086E-01 + Delta-g (under Hirshfeld partition): 0.4886230064E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4237878346E+07 + ESP from electrons: -0.4455439738E+02 + Total ESP: 0.4237833791E+07 a.u. ( 0.1153173E+09 eV, 0.2659283E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3144634553E-10 -0.3315145380E-10 -0.3762738732E-10 + Norm of gradient is: 0.5919216006E-10 + + Components of Laplacian in x/y/z are: + -0.8611713882E+05 -0.8611674603E+05 -0.8611701012E+05 + Total: -0.2583508950E+06 + + Hessian matrix: + -0.8611713882E+05 0.2498028376E+00 0.9027982074E-01 + 0.2498028376E+00 -0.8611674603E+05 -0.1052865129E+00 + 0.9027982074E-01 -0.1052865129E+00 -0.8611701012E+05 + Eigenvalues of Hessian: -0.8611731420E+05 -0.8611696439E+05 -0.8611661639E+05 + Eigenvectors(columns) of Hessian: + -0.8138579246E+00 -0.4160282147E+00 0.4056547832E+00 + 0.4302063455E+00 0.3785332553E-01 0.9019365976E+00 + 0.3905864550E+00 -0.9085635092E+00 -0.1481707489E+00 + Determinant of Hessian: -0.6386547505E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000008 + + ---------------- CP 138, Type (3,-3) ---------------- + Corresponding nucleus: 28(O ) + Position (Bohr): 2.966297075075 3.390938710477 0.958094382287 + Position (Angstrom): 1.569696812898 1.794407489153 0.507001713000 + Density of all electrons: 0.2787240087E+03 + Density of Alpha electrons: 0.1393620043E+03 + Density of Beta electrons: 0.1393620043E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5095823113E+02 + G(r) in X,Y,Z: 0.1965746401E+02 0.1499066176E+02 0.1631010536E+02 + Hamiltonian kinetic energy K(r): 0.2905735732E+06 + Potential energy density V(r): -0.2906245315E+06 + Energy density E(r) or H(r): -0.2905735732E+06 + Laplacian of electron density: -0.1162090460E+07 + Electron localization function (ELF): 0.9999977731E+00 + Localized orbital locator (LOL): 0.9985099271E+00 + Local information entropy: -0.9918141617E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2787240087E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923274503E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2505354889E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2007729459E+05 + Wavefunction value for orbital 1 : -0.4178890999E-04 + Average local ionization energy (ALIE): 0.1763373314E+02 + Delta-g (under promolecular approximation): 0.4609094224E-01 + Delta-g (under Hirshfeld partition): 0.6856557359E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5093648315E+06 + ESP from electrons: -0.6182088415E+02 + Total ESP: 0.5093030106E+06 a.u. ( 0.1385884E+08 eV, 0.3195927E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3232553114E-10 -0.6793676732E-10 -0.6949996134E-13 + Norm of gradient is: 0.7523529191E-10 + + Components of Laplacian in x/y/z are: + -0.3873525206E+06 -0.3873718259E+06 -0.3873661134E+06 + Total: -0.1162090460E+07 + + Hessian matrix: + -0.3873525206E+06 0.3902464243E+01 -0.3685337265E+01 + 0.3902464243E+01 -0.3873718259E+06 -0.1312421268E+01 + -0.3685337265E+01 -0.1312421268E+01 -0.3873661134E+06 + Eigenvalues of Hessian: -0.3873726437E+06 -0.3873670317E+06 -0.3873507845E+06 + Eigenvectors(columns) of Hessian: + -0.1717382758E+00 0.2591793384E+00 0.9504378123E+00 + 0.9800494625E+00 -0.5302761989E-01 0.1915492692E+00 + 0.1000450679E+00 0.9643724084E+00 -0.2449016993E+00 + Determinant of Hessian: -0.5812407349E+17 + Ellipticity of electron density: 0.000014 + eta index: -1.000056 + + ---------------- CP 139, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.705382080987 0.515778666103 -0.870317961897 + Position (Angstrom): 0.373272122238 0.272938315972 -0.460552431675 + Density of all electrons: 0.1625004921E+02 + Density of Alpha electrons: 0.8125024604E+01 + Density of Beta electrons: 0.8125024604E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307286032E+03 + G(r) in X,Y,Z: 0.3353247188E+02 0.4818134491E+02 0.4901478640E+02 + Hamiltonian kinetic energy K(r): 0.4021953766E+03 + Potential energy density V(r): -0.5329239798E+03 + Energy density E(r) or H(r): -0.4021953766E+03 + Laplacian of electron density: -0.1085867094E+04 + Electron localization function (ELF): 0.8398200658E+00 + Localized orbital locator (LOL): 0.6960260374E+00 + Local information entropy: 0.1667575886E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1625004921E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1690440873E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3865650597E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7006414005E+02 + Wavefunction value for orbital 1 : 0.2976945092E-05 + Average local ionization energy (ALIE): 0.5303056150E+01 + Delta-g (under promolecular approximation): 0.1881656634E-02 + Delta-g (under Hirshfeld partition): 0.4649096694E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1802152023E+03 + ESP from electrons: -0.8029534966E+02 + Total ESP: 0.9991985267E+02 a.u. ( 0.2718957E+04 eV, 0.6270071E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 -0.1154631946E-13 -0.7993605777E-14 + Norm of gradient is: 0.2264419547E-13 + + Components of Laplacian in x/y/z are: + -0.4108176267E+03 -0.3385672573E+03 -0.3364822098E+03 + Total: -0.1085867094E+04 + + Hessian matrix: + -0.4108176267E+03 -0.1485100650E+03 0.1440069675E+03 + -0.1485100650E+03 -0.3385672573E+03 0.4990915210E+02 + 0.1440069675E+03 0.4990915210E+02 -0.3364822098E+03 + Eigenvalues of Hessian: -0.6063255293E+03 -0.2876081280E+03 -0.1919334366E+03 + Eigenvectors(columns) of Hessian: + 0.7267757033E+00 0.3352941545E-02 -0.6868666791E+00 + 0.4923702879E+00 0.6946999021E+00 0.5243696650E+00 + -0.4789243956E+00 0.7192918766E+00 -0.5032401212E+00 + Determinant of Hessian: -0.3347014928E+08 + Ellipticity of electron density: 1.108165 + eta index: -3.159041 + + ---------------- CP 140, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.059008718237 0.499898885250 -0.472199760746 + Position (Angstrom): 0.031226068936 0.264535097830 -0.249877352381 + Density of all electrons: 0.1605663815E+02 + Density of Alpha electrons: 0.8028319073E+01 + Density of Beta electrons: 0.8028319073E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307203454E+03 + G(r) in X,Y,Z: 0.2897134323E+02 0.5044738202E+02 0.5130162013E+02 + Hamiltonian kinetic energy K(r): 0.3937850511E+03 + Potential energy density V(r): -0.5245053965E+03 + Energy density E(r) or H(r): -0.3937850511E+03 + Laplacian of electron density: -0.1052258823E+04 + Electron localization function (ELF): 0.8343953889E+00 + Localized orbital locator (LOL): 0.6918009058E+00 + Local information entropy: 0.1654693870E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1605663815E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1686947860E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3492102864E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1213243614E+03 + Wavefunction value for orbital 1 : 0.1202920205E-04 + Average local ionization energy (ALIE): 0.5367143682E+01 + Delta-g (under promolecular approximation): 0.1892577287E-02 + Delta-g (under Hirshfeld partition): 0.4478880177E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799442796E+03 + ESP from electrons: -0.8022064609E+02 + Total ESP: 0.9972363348E+02 a.u. ( 0.2713618E+04 eV, 0.6257758E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1421085472E-13 -0.1421085472E-13 0.3730349363E-13 + Norm of gradient is: 0.4237272024E-13 + + Components of Laplacian in x/y/z are: + -0.4304035498E+03 -0.3172629466E+03 -0.3045923264E+03 + Total: -0.1052258823E+04 + + Hessian matrix: + -0.4304035498E+03 0.1467660739E+03 0.1499239835E+03 + 0.1467660739E+03 -0.3172629466E+03 -0.3798179461E+02 + 0.1499239835E+03 -0.3798179461E+02 -0.3045923264E+03 + Eigenvalues of Hessian: -0.6033846020E+03 -0.2733383542E+03 -0.1755358666E+03 + Eigenvectors(columns) of Hessian: + 0.7714930215E+00 -0.4650090500E-01 0.6345361956E+00 + -0.4547993979E+00 -0.7377384009E+00 0.4988983459E+00 + -0.4449224937E+00 0.6734832720E+00 0.5903086116E+00 + Determinant of Hessian: -0.2895080645E+08 + Ellipticity of electron density: 1.207464 + eta index: -3.437386 + + ---------------- CP 141, Type (3,-1) ---------------- + Position (Bohr): 0.779347394220 0.310413167019 -0.868808759588 + Position (Angstrom): 0.412412880398 0.164263573950 -0.459753796207 + Density of all electrons: 0.1406389700E+02 + Density of Alpha electrons: 0.7031948502E+01 + Density of Beta electrons: 0.7031948502E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761593598E+03 + G(r) in X,Y,Z: 0.1457611309E+02 0.1158980676E+03 0.4568517905E+02 + Hamiltonian kinetic energy K(r): 0.3137025834E+03 + Potential energy density V(r): -0.4898619431E+03 + Energy density E(r) or H(r): -0.3137025834E+03 + Laplacian of electron density: -0.5501728945E+03 + Electron localization function (ELF): 0.6407779673E+00 + Localized orbital locator (LOL): 0.5718421918E+00 + Local information entropy: 0.1516857457E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1406389700E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1656026453E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4907561507E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3625150835E+02 + Wavefunction value for orbital 1 : -0.2616739254E-07 + Average local ionization energy (ALIE): 0.6130540815E+01 + Delta-g (under promolecular approximation): 0.1849469593E-02 + Delta-g (under Hirshfeld partition): 0.3869666549E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778561169E+03 + ESP from electrons: -0.8002221796E+02 + Total ESP: 0.9783389893E+02 a.u. ( 0.2662196E+04 eV, 0.6139175E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 -0.2309263891E-13 -0.2042810365E-13 + Norm of gradient is: 0.3394887012E-13 + + Components of Laplacian in x/y/z are: + -0.4866430513E+03 0.2152180722E+03 -0.2787479155E+03 + Total: -0.5501728945E+03 + + Hessian matrix: + -0.4866430513E+03 -0.1912005117E+02 0.1533981056E+03 + -0.1912005117E+02 0.2152180722E+03 -0.1020966413E+02 + 0.1533981056E+03 -0.1020966413E+02 -0.2787479155E+03 + Eigenvalues of Hessian: -0.5681827949E+03 -0.1981766085E+03 0.2161865088E+03 + Eigenvectors(columns) of Hessian: + -0.8836958614E+00 -0.4668271577E+00 -0.3397100802E-01 + -0.1547122363E-01 -0.4340592583E-01 0.9989377192E+00 + 0.4678057992E+00 -0.8832827013E+00 -0.3113524967E-01 + Determinant of Hessian: 0.2434271748E+08 + Ellipticity of electron density: 1.867053 + eta index: 2.628207 + + ---------------- CP 142, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.062454506286 0.114028231828 -0.867473410190 + Position (Angstrom): 0.033049501445 0.060341141683 -0.459047159737 + Density of all electrons: 0.1613272174E+02 + Density of Alpha electrons: 0.8066360869E+01 + Density of Beta electrons: 0.8066360869E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1302387776E+03 + G(r) in X,Y,Z: 0.2906734349E+02 0.5216681413E+02 0.4900461994E+02 + Hamiltonian kinetic energy K(r): 0.3973887387E+03 + Potential energy density V(r): -0.5276275162E+03 + Energy density E(r) or H(r): -0.3973887387E+03 + Laplacian of electron density: -0.1068599845E+04 + Electron localization function (ELF): 0.8375680457E+00 + Localized orbital locator (LOL): 0.6942621827E+00 + Local information entropy: 0.1659771383E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1613272174E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1688354429E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5128554537E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9694500754E+02 + Wavefunction value for orbital 1 : -0.2950238756E-05 + Average local ionization energy (ALIE): 0.5343467616E+01 + Delta-g (under promolecular approximation): 0.1655161966E-02 + Delta-g (under Hirshfeld partition): 0.4075380827E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799079306E+03 + ESP from electrons: -0.8010085347E+02 + Total ESP: 0.9980707709E+02 a.u. ( 0.2715889E+04 eV, 0.6262994E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021405183E-13 -0.3730349363E-13 -0.8881784197E-15 + Norm of gradient is: 0.3868677232E-13 + + Components of Laplacian in x/y/z are: + -0.4324542066E+03 -0.3054040856E+03 -0.3307415523E+03 + Total: -0.1068599845E+04 + + Hessian matrix: + -0.4324542066E+03 -0.1441023776E+03 -0.1425943243E+03 + -0.1441023776E+03 -0.3054040856E+03 -0.4467301985E+02 + -0.1425943243E+03 -0.4467301985E+02 -0.3307415523E+03 + Eigenvalues of Hessian: -0.6034633339E+03 -0.2745380009E+03 -0.1905985097E+03 + Eigenvectors(columns) of Hessian: + -0.7641188387E+00 -0.9720780832E-01 0.6377092145E+00 + -0.4401134820E+00 -0.6441940379E+00 -0.6255510886E+00 + -0.4716169242E+00 0.7586597943E+00 -0.4494583332E+00 + Determinant of Hessian: -0.3157714456E+08 + Ellipticity of electron density: 1.198105 + eta index: -3.166149 + + ---------------- CP 143, Type (3,-1) ---------------- + Position (Bohr): 0.776230885970 0.514585688639 -0.665212736792 + Position (Angstrom): 0.410763695254 0.272307019485 -0.352015420712 + Density of all electrons: 0.1403122591E+02 + Density of Alpha electrons: 0.7015612953E+01 + Density of Beta electrons: 0.7015612953E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1796706882E+03 + G(r) in X,Y,Z: 0.1556660073E+02 0.4604268226E+02 0.1180614052E+03 + Hamiltonian kinetic energy K(r): 0.3124341716E+03 + Potential energy density V(r): -0.4921048598E+03 + Energy density E(r) or H(r): -0.3124341716E+03 + Laplacian of electron density: -0.5310539334E+03 + Electron localization function (ELF): 0.6298367627E+00 + Localized orbital locator (LOL): 0.5660512912E+00 + Local information entropy: 0.1514516085E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1403122591E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655460282E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1666076427E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3692491533E+02 + Wavefunction value for orbital 1 : 0.2827021977E-06 + Average local ionization energy (ALIE): 0.6140748900E+01 + Delta-g (under promolecular approximation): 0.1964042276E-02 + Delta-g (under Hirshfeld partition): 0.4035141435E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778569337E+03 + ESP from electrons: -0.8006941974E+02 + Total ESP: 0.9778751391E+02 a.u. ( 0.2660934E+04 eV, 0.6136264E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8437694987E-14 -0.1509903313E-13 0.3552713679E-14 + Norm of gradient is: 0.1765778222E-13 + + Components of Laplacian in x/y/z are: + -0.4791629820E+03 -0.2755971643E+03 0.2237062129E+03 + Total: -0.5310539334E+03 + + Hessian matrix: + -0.4791629820E+03 -0.1604050077E+03 0.1190117952E+02 + -0.1604050077E+03 -0.2755971643E+03 -0.1713756033E+02 + 0.1190117952E+02 -0.1713756033E+02 0.2237062129E+03 + Eigenvalues of Hessian: -0.5673584850E+03 -0.1884523833E+03 0.2247569349E+03 + Eigenvectors(columns) of Hessian: + -0.8763615820E+00 -0.4809173057E+00 0.2662560094E-01 + -0.4816459431E+00 0.8753229181E+00 -0.4274312281E-01 + 0.2750091250E-02 0.5028254341E-01 0.9987312465E+00 + Determinant of Hessian: 0.2403102467E+08 + Ellipticity of electron density: 2.010620 + eta index: 2.524320 + + ---------------- CP 144, Type (3,-3) ---------------- + Corresponding nucleus: 29(H ) + Position (Bohr): 5.095267484574 8.693197712752 2.333507366701 + Position (Angstrom): 2.696299436292 4.600242119462 1.234838919932 + Density of all electrons: 0.3797697270E+00 + Density of Alpha electrons: 0.1898848635E+00 + Density of Beta electrons: 0.1898848635E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8778070499E-02 + G(r) in X,Y,Z: 0.3357497940E-02 0.3222984244E-02 0.2197588314E-02 + Hamiltonian kinetic energy K(r): 0.3065964183E+01 + Potential energy density V(r): -0.3074742253E+01 + Energy density E(r) or H(r): -0.3065964183E+01 + Laplacian of electron density: -0.1222874445E+02 + Electron localization function (ELF): 0.9997638727E+00 + Localized orbital locator (LOL): 0.9848813224E+00 + Local information entropy: 0.9065751547E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3797697270E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850371756E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6000244884E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9408564354E-01 + Wavefunction value for orbital 1 : 0.1256755260E-05 + Average local ionization energy (ALIE): 0.4466089428E+00 + Delta-g (under promolecular approximation): 0.1176706777E+00 + Delta-g (under Hirshfeld partition): 0.2291593857E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4875419051E+02 + ESP from electrons: -0.2925325251E+02 + Total ESP: 0.1950093800E+02 a.u. ( 0.5306475E+03 eV, 0.1223703E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1741228689E-14 0.1790234627E-14 -0.6366435157E-15 + Norm of gradient is: 0.2577233465E-14 + + Components of Laplacian in x/y/z are: + -0.4208931488E+01 -0.4130355906E+01 -0.3889457054E+01 + Total: -0.1222874445E+02 + + Hessian matrix: + -0.4208931488E+01 0.8617650280E-01 0.1442292932E+00 + 0.8617650280E-01 -0.4130355906E+01 0.2237115280E+00 + 0.1442292932E+00 0.2237115280E+00 -0.3889457054E+01 + Eigenvalues of Hessian: -0.4264434384E+01 -0.4263982102E+01 -0.3700327962E+01 + Eigenvectors(columns) of Hessian: + -0.9485188684E+00 0.4384829194E-01 0.3136706610E+00 + 0.2003274833E+00 0.8501561265E+00 0.4869327059E+00 + 0.2453178667E+00 -0.5247017133E+00 0.8151731450E+00 + Determinant of Hessian: -0.6728480948E+02 + Ellipticity of electron density: 0.000106 + eta index: -1.152448 + + ---------------- CP 145, Type (3,-3) ---------------- + Corresponding nucleus: 30(H ) + Position (Bohr): 3.747577026909 9.071559978414 -0.593952142664 + Position (Angstrom): 1.983132358744 4.800462807916 -0.314305938265 + Density of all electrons: 0.3792159583E+00 + Density of Alpha electrons: 0.1896079792E+00 + Density of Beta electrons: 0.1896079792E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8669730478E-02 + G(r) in X,Y,Z: 0.3080881469E-02 0.2782658683E-02 0.2806190325E-02 + Hamiltonian kinetic energy K(r): 0.3049477093E+01 + Potential energy density V(r): -0.3058146824E+01 + Energy density E(r) or H(r): -0.3049477093E+01 + Laplacian of electron density: -0.1216322945E+02 + Electron localization function (ELF): 0.9997685346E+00 + Localized orbital locator (LOL): 0.9850293099E+00 + Local information entropy: 0.9054537088E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3792159583E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2847853013E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5216828538E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9843454815E-01 + Wavefunction value for orbital 1 : 0.1053967935E-04 + Average local ionization energy (ALIE): 0.4458085086E+00 + Delta-g (under promolecular approximation): 0.1189269052E+00 + Delta-g (under Hirshfeld partition): 0.2327856605E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5026178277E+02 + ESP from electrons: -0.3093971916E+02 + Total ESP: 0.1932206361E+02 a.u. ( 0.5257801E+03 eV, 0.1212479E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4198030812E-15 0.1946359740E-14 -0.2428612866E-16 + Norm of gradient is: 0.1991266100E-14 + + Components of Laplacian in x/y/z are: + -0.4173632736E+01 -0.3981759957E+01 -0.4007836759E+01 + Total: -0.1216322945E+02 + + Hessian matrix: + -0.4173632736E+01 -0.1396404129E+00 0.1328581680E+00 + -0.1396404129E+00 -0.3981759957E+01 -0.2510920589E+00 + 0.1328581680E+00 -0.2510920589E+00 -0.4007836759E+01 + Eigenvalues of Hessian: -0.4247378873E+01 -0.4246197288E+01 -0.3669653290E+01 + Eigenvectors(columns) of Hessian: + 0.9215234717E+00 0.1522919852E+00 0.3572137209E+00 + 0.1432749867E+00 0.7216445077E+00 -0.6772750421E+00 + -0.3609248805E+00 0.6753046392E+00 0.6431927199E+00 + Determinant of Hessian: -0.6618296278E+02 + Ellipticity of electron density: 0.000278 + eta index: -1.157433 + + ---------------- CP 146, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.388830622597 0.308424681571 -0.237535157074 + Position (Angstrom): 0.205760304379 0.163211312767 -0.125698191912 + Density of all electrons: 0.1761457326E+02 + Density of Alpha electrons: 0.8807286632E+01 + Density of Beta electrons: 0.8807286632E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1455223679E+03 + G(r) in X,Y,Z: 0.6094692311E+02 0.8003050968E+02 0.4544935104E+01 + Hamiltonian kinetic energy K(r): 0.4587370890E+03 + Potential energy density V(r): -0.6042594569E+03 + Energy density E(r) or H(r): -0.4587370890E+03 + Laplacian of electron density: -0.1252858885E+04 + Electron localization function (ELF): 0.8469978273E+00 + Localized orbital locator (LOL): 0.7017453784E+00 + Local information entropy: 0.1756143775E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1761457326E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1712760950E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1578329436E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1812002668E+03 + Wavefunction value for orbital 1 : 0.1337030565E-04 + Average local ionization energy (ALIE): 0.4900417147E+01 + Delta-g (under promolecular approximation): 0.1752960712E-02 + Delta-g (under Hirshfeld partition): 0.4701407022E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1817254155E+03 + ESP from electrons: -0.8061022467E+02 + Total ESP: 0.1011151908E+03 a.u. ( 0.2751484E+04 eV, 0.6345079E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3552713679E-14 -0.1598721155E-13 0.1265654248E-13 + Norm of gradient is: 0.2069784470E-13 + + Components of Laplacian in x/y/z are: + -0.3939588321E+03 -0.2234258399E+03 -0.6354742125E+03 + Total: -0.1252858885E+04 + + Hessian matrix: + -0.3939588321E+03 -0.6291024072E+01 0.1923316782E+01 + -0.6291024072E+01 -0.2234258399E+03 -0.4542704010E+01 + 0.1923316782E+01 -0.4542704010E+01 -0.6354742125E+03 + Eigenvalues of Hessian: -0.6355385203E+03 -0.3941778407E+03 -0.2231425236E+03 + Eigenvectors(columns) of Hessian: + -0.7676735633E-02 0.9992884551E+00 -0.3692764854E-01 + 0.1090479795E-01 0.3701019944E-01 0.9992553880E+00 + 0.9999110726E+00 0.7268330898E-02 -0.1118115621E-01 + Determinant of Hessian: -0.5590059428E+08 + Ellipticity of electron density: 0.612314 + eta index: -2.848128 + + ---------------- CP 147, Type (3,-3) ---------------- + Corresponding nucleus: 31(H ) + Position (Bohr): 6.050102906642 6.797482321841 -0.143406223962 + Position (Angstrom): 3.201576581813 3.597072736234 -0.075887305622 + Density of all electrons: 0.3841598530E+00 + Density of Alpha electrons: 0.1920799265E+00 + Density of Beta electrons: 0.1920799265E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8380791706E-02 + G(r) in X,Y,Z: 0.2478817950E-02 0.2737776542E-02 0.3164197214E-02 + Hamiltonian kinetic energy K(r): 0.3087260571E+01 + Potential energy density V(r): -0.3095641362E+01 + Energy density E(r) or H(r): -0.3087260571E+01 + Laplacian of electron density: -0.1231551912E+02 + Electron localization function (ELF): 0.9997928243E+00 + Localized orbital locator (LOL): 0.9858258604E+00 + Local information entropy: 0.9154553508E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3841598530E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2851534821E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2604367230E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1076834169E+00 + Wavefunction value for orbital 1 : -0.5503139515E-05 + Average local ionization energy (ALIE): 0.4408435401E+00 + Delta-g (under promolecular approximation): 0.1200725347E+00 + Delta-g (under Hirshfeld partition): 0.2372833949E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166533117E+02 + ESP from electrons: -0.3201737204E+02 + Total ESP: 0.1964795913E+02 a.u. ( 0.5346482E+03 eV, 0.1232929E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1081600087E-14 -0.9419548475E-15 0.3382710778E-16 + Norm of gradient is: 0.1434671376E-14 + + Components of Laplacian in x/y/z are: + -0.3939861894E+01 -0.4176551689E+01 -0.4199105534E+01 + Total: -0.1231551912E+02 + + Hessian matrix: + -0.3939861894E+01 -0.2107876802E+00 -0.1902273908E+00 + -0.2107876802E+00 -0.4176551689E+01 0.1116565028E+00 + -0.1902273908E+00 0.1116565028E+00 -0.4199105534E+01 + Eigenvalues of Hessian: -0.4300109369E+01 -0.4299608883E+01 -0.3715800863E+01 + Eigenvectors(columns) of Hessian: + 0.2077781327E+00 -0.5835953653E+00 -0.7850125459E+00 + 0.8268133462E+00 -0.3240524215E+00 0.4597496261E+00 + -0.5226929674E+00 -0.7445847687E+00 0.4151934297E+00 + Determinant of Hessian: -0.6870065606E+02 + Ellipticity of electron density: 0.000116 + eta index: -1.157250 + + ---------------- CP 148, Type (3,-3) ---------------- + Corresponding nucleus: 32(H ) + Position (Bohr): -0.112416403945 8.565441277127 2.646033695279 + Position (Angstrom): -0.059488199100 4.532636325184 1.400220730823 + Density of all electrons: 0.3926040167E+00 + Density of Alpha electrons: 0.1963020084E+00 + Density of Beta electrons: 0.1963020084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8091417247E-02 + G(r) in X,Y,Z: 0.2858646014E-02 0.1796496495E-02 0.3436274738E-02 + Hamiltonian kinetic energy K(r): 0.3186949112E+01 + Potential energy density V(r): -0.3195040530E+01 + Energy density E(r) or H(r): -0.3186949112E+01 + Laplacian of electron density: -0.1271543078E+02 + Electron localization function (ELF): 0.9998203650E+00 + Localized orbital locator (LOL): 0.9867893987E+00 + Local information entropy: 0.9324849854E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3926040167E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2854435179E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1533975917E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1128612194E+00 + Wavefunction value for orbital 1 : 0.5910212014E-05 + Average local ionization energy (ALIE): 0.4582580080E+00 + Delta-g (under promolecular approximation): 0.1223764824E+00 + Delta-g (under Hirshfeld partition): 0.2477752411E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5228752950E+02 + ESP from electrons: -0.3300979508E+02 + Total ESP: 0.1927773442E+02 a.u. ( 0.5245738E+03 eV, 0.1209697E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2688821388E-16 -0.2392183673E-14 -0.3486794187E-15 + Norm of gradient is: 0.2417611019E-14 + + Components of Laplacian in x/y/z are: + -0.4441024296E+01 -0.3876981668E+01 -0.4397424815E+01 + Total: -0.1271543078E+02 + + Hessian matrix: + -0.4441024296E+01 -0.4694393692E-01 -0.1175698058E-01 + -0.4694393692E-01 -0.3876981668E+01 0.1588724524E+00 + -0.1175698058E-01 0.1588724524E+00 -0.4397424815E+01 + Eigenvalues of Hessian: -0.4445418791E+01 -0.4441515472E+01 -0.3828496517E+01 + Eigenvectors(columns) of Hessian: + -0.9206615568E+00 0.3823401118E+00 -0.7872951635E-01 + -0.1737333475E+00 -0.2207191727E+00 0.9597394286E+00 + 0.3495697667E+00 0.8972731389E+00 0.2696328847E+00 + Determinant of Hessian: -0.7559135262E+02 + Ellipticity of electron density: 0.000879 + eta index: -1.161140 + + ---------------- CP 149, Type (3,-3) ---------------- + Corresponding nucleus: 33(H ) + Position (Bohr): -3.773774310063 7.274412567399 5.592390942293 + Position (Angstrom): -1.996995363977 3.849453353374 2.959365841122 + Density of all electrons: 0.3831234052E+00 + Density of Alpha electrons: 0.1915617026E+00 + Density of Beta electrons: 0.1915617026E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8696046308E-02 + G(r) in X,Y,Z: 0.3152334334E-02 0.3082391026E-02 0.2461320949E-02 + Hamiltonian kinetic energy K(r): 0.3093277537E+01 + Potential energy density V(r): -0.3101973583E+01 + Energy density E(r) or H(r): -0.3093277537E+01 + Laplacian of electron density: -0.1233832596E+02 + Electron localization function (ELF): 0.9997749505E+00 + Localized orbital locator (LOL): 0.9852351620E+00 + Local information entropy: 0.9133605068E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3831234052E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853273763E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2995370179E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9896357628E-01 + Wavefunction value for orbital 1 : 0.2112113838E-04 + Average local ionization energy (ALIE): 0.4339342875E+00 + Delta-g (under promolecular approximation): 0.1188206834E+00 + Delta-g (under Hirshfeld partition): 0.2331358312E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4905867159E+02 + ESP from electrons: -0.2963785897E+02 + Total ESP: 0.1942081263E+02 a.u. ( 0.5284672E+03 eV, 0.1218675E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3868433351E-15 -0.1526556659E-15 0.1743397093E-15 + Norm of gradient is: 0.4509388567E-15 + + Components of Laplacian in x/y/z are: + -0.4269651226E+01 -0.4109246730E+01 -0.3959428006E+01 + Total: -0.1233832596E+02 + + Hessian matrix: + -0.4269651226E+01 0.8030407992E-01 0.1071920088E+00 + 0.8030407992E-01 -0.4109246730E+01 0.2575504619E+00 + 0.1071920088E+00 0.2575504619E+00 -0.3959428006E+01 + Eigenvalues of Hessian: -0.4303086962E+01 -0.4302533823E+01 -0.3732705177E+01 + Eigenvectors(columns) of Hessian: + -0.9465779474E+00 -0.2131063314E+00 0.2420245463E+00 + -0.3393691976E-01 0.8121853439E+00 0.5824115835E+00 + 0.3206843853E+00 -0.5430843937E+00 0.7760289082E+00 + Determinant of Hessian: -0.6910796507E+02 + Ellipticity of electron density: 0.000129 + eta index: -1.152807 + + ---------------- CP 150, Type (3,-3) ---------------- + Corresponding nucleus: 34(H ) + Position (Bohr): -5.443706323170 4.611151358962 4.709898617109 + Position (Angstrom): -2.880685329070 2.440116215187 2.492371013838 + Density of all electrons: 0.3809777200E+00 + Density of Alpha electrons: 0.1904888600E+00 + Density of Beta electrons: 0.1904888600E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8211486898E-02 + G(r) in X,Y,Z: 0.2802616879E-02 0.2236528881E-02 0.3172341138E-02 + Hamiltonian kinetic energy K(r): 0.3046544122E+01 + Potential energy density V(r): -0.3054755608E+01 + Energy density E(r) or H(r): -0.3046544122E+01 + Laplacian of electron density: -0.1215333054E+02 + Electron localization function (ELF): 0.9997955081E+00 + Localized orbital locator (LOL): 0.9859170289E+00 + Local information entropy: 0.9090204663E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3809777200E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2845396349E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6518947142E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1131323399E+00 + Wavefunction value for orbital 1 : 0.2014677513E-04 + Average local ionization energy (ALIE): 0.4233688185E+00 + Delta-g (under promolecular approximation): 0.1206737022E+00 + Delta-g (under Hirshfeld partition): 0.2387964431E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5106416794E+02 + ESP from electrons: -0.3204876885E+02 + Total ESP: 0.1901539909E+02 a.u. ( 0.5174353E+03 eV, 0.1193235E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.7732529894E-15 0.1439820485E-14 0.7949370329E-15 + Norm of gradient is: 0.1817395967E-14 + + Components of Laplacian in x/y/z are: + -0.4049183810E+01 -0.3918896848E+01 -0.4185249880E+01 + Total: -0.1215333054E+02 + + Hessian matrix: + -0.4049183810E+01 0.2575720190E+00 -0.1141270159E+00 + 0.2575720190E+00 -0.3918896848E+01 -0.1468721921E+00 + -0.1141270159E+00 -0.1468721921E+00 -0.4185249880E+01 + Eigenvalues of Hessian: -0.4250334502E+01 -0.4249677127E+01 -0.3653318909E+01 + Eigenvectors(columns) of Hessian: + -0.1168458659E-01 0.8146577216E+00 -0.5798243416E+00 + 0.4126882651E+00 -0.5242457116E+00 -0.7448857830E+00 + 0.9107973794E+00 0.2479903840E+00 0.3300740874E+00 + Determinant of Hessian: -0.6598825297E+02 + Ellipticity of electron density: 0.000155 + eta index: -1.163417 + + ---------------- CP 151, Type (3,-3) ---------------- + Corresponding nucleus: 35(H ) + Position (Bohr): -5.334871324190 7.203436414776 2.745188073782 + Position (Angstrom): -2.823092327861 3.811894390888 1.452690968288 + Density of all electrons: 0.3780499429E+00 + Density of Alpha electrons: 0.1890249715E+00 + Density of Beta electrons: 0.1890249715E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8747983487E-02 + G(r) in X,Y,Z: 0.2999541950E-02 0.3111782184E-02 0.2636659352E-02 + Hamiltonian kinetic energy K(r): 0.3049284976E+01 + Potential energy density V(r): -0.3058032959E+01 + Energy density E(r) or H(r): -0.3049284976E+01 + Laplacian of electron density: -0.1216214797E+02 + Electron localization function (ELF): 0.9997619122E+00 + Localized orbital locator (LOL): 0.9848196847E+00 + Local information entropy: 0.9030914339E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3780499429E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848693317E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2644168145E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1032379963E+00 + Wavefunction value for orbital 1 : -0.6415152422E-04 + Average local ionization energy (ALIE): 0.4347440880E+00 + Delta-g (under promolecular approximation): 0.1178483707E+00 + Delta-g (under Hirshfeld partition): 0.2291419510E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4990599655E+02 + ESP from electrons: -0.3042220556E+02 + Total ESP: 0.1948379099E+02 a.u. ( 0.5301809E+03 eV, 0.1222627E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1093743152E-14 -0.9506284648E-15 -0.7155734338E-15 + Norm of gradient is: 0.1616172608E-14 + + Components of Laplacian in x/y/z are: + -0.4081044010E+01 -0.4072454632E+01 -0.4008649327E+01 + Total: -0.1216214797E+02 + + Hessian matrix: + -0.4081044010E+01 -0.1660176823E+00 0.1947961113E+00 + -0.1660176823E+00 -0.4072454632E+01 -0.1996096690E+00 + 0.1947961113E+00 -0.1996096690E+00 -0.4008649327E+01 + Eigenvalues of Hessian: -0.4242986766E+01 -0.4242675483E+01 -0.3676485720E+01 + Eigenvectors(columns) of Hessian: + 0.8181691456E+00 -0.2115631316E+00 0.5346403375E+00 + 0.1453526524E+00 -0.8235400626E+00 -0.5483195890E+00 + -0.5563019464E+00 -0.5263295608E+00 0.6430438071E+00 + Determinant of Hessian: -0.6618268390E+02 + Ellipticity of electron density: 0.000073 + eta index: -1.154088 + + ---------------- CP 152, Type (3,-3) ---------------- + Corresponding nucleus: 36(S ) + Position (Bohr): -3.523205299385 -0.755514147281 7.229714341621 + Position (Angstrom): -1.864399953767 -0.399800869256 3.825800070924 + Density of all electrons: 0.2415305978E+04 + Density of Alpha electrons: 0.1207652989E+04 + Density of Beta electrons: 0.1207652989E+04 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8539273209E+04 + G(r) in X,Y,Z: 0.2854607203E+04 0.2821407257E+04 0.2863258749E+04 + Hamiltonian kinetic energy K(r): 0.1018196156E+08 + Potential energy density V(r): -0.1019050083E+08 + Energy density E(r) or H(r): -0.1018196156E+08 + Laplacian of electron density: -0.4069368915E+08 + Electron localization function (ELF): 0.9999532146E+00 + Localized orbital locator (LOL): 0.9932063234E+00 + Local information entropy: -0.1898273322E+02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2415305978E+04 + Sign(lambda2)*rho with promolecular approximation: -0.2661049705E+04 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1410007237E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4008837629E+06 + Wavefunction value for orbital 1 : 0.3333114221E+02 + Average local ionization energy (ALIE): 0.8148482524E+02 + Delta-g (under promolecular approximation): 0.1256063047E-01 + Delta-g (under Hirshfeld partition): 0.5719879888E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9724885266E+07 + ESP from electrons: -0.8692937707E+02 + Total ESP: 0.9724798337E+07 a.u. ( 0.2646252E+09 eV, 0.6102408E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9249161437E-09 0.3551718919E-09 0.2780446096E-08 + Norm of gradient is: 0.2951693994E-08 + + Components of Laplacian in x/y/z are: + -0.1356453051E+08 -0.1356466275E+08 -0.1356449589E+08 + Total: -0.4069368915E+08 + + Hessian matrix: + -0.1356453051E+08 -0.8082464018E+01 0.2045464646E+02 + -0.8082464018E+01 -0.1356466275E+08 0.4533449323E+02 + 0.2045464646E+02 0.4533449323E+02 -0.1356449589E+08 + Eigenvalues of Hessian: -0.1356467543E+08 -0.1356453553E+08 -0.1356447819E+08 + Eigenvectors(columns) of Hessian: + 0.8949028173E-01 0.9406831964E+00 0.3272714677E+00 + 0.9632103877E+00 -0.1653433920E+00 0.2118662590E+00 + -0.2534112043E+00 -0.2962713061E+00 0.9208724530E+00 + Determinant of Hessian: -0.2495843936E+22 + Ellipticity of electron density: 0.000010 + eta index: -1.000015 + + ---------------- CP 153, Type (3,-3) ---------------- + Corresponding nucleus: 37(C ) + Position (Bohr): -3.694981052274 -3.759793095283 7.890361028383 + Position (Angstrom): -1.955299767582 -1.989596823734 4.175399242017 + Density of all electrons: 0.1128905632E+03 + Density of Alpha electrons: 0.5644528160E+02 + Density of Beta electrons: 0.5644528160E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778995511E+01 + G(r) in X,Y,Z: 0.1749602969E+01 0.2250117926E+01 0.1779274616E+01 + Hamiltonian kinetic energy K(r): 0.6506423667E+05 + Potential energy density V(r): -0.6507001567E+05 + Energy density E(r) or H(r): -0.6506423667E+05 + Laplacian of electron density: -0.2602338307E+06 + Electron localization function (ELF): 0.9999994174E+00 + Localized orbital locator (LOL): 0.9992372954E+00 + Local information entropy: 0.3656598899E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1128905632E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213869380E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3341203201E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2182327506E+04 + Wavefunction value for orbital 1 : -0.7656286487E-03 + Average local ionization energy (ALIE): 0.9415009557E+01 + Delta-g (under promolecular approximation): 0.2659989044E-01 + Delta-g (under Hirshfeld partition): 0.5194173103E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9654825548E+06 + ESP from electrons: -0.4495522243E+02 + Total ESP: 0.9654375996E+06 a.u. ( 0.2627089E+08 eV, 0.6058217E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1255742732E-10 0.1775779523E-10 0.1824651541E-12 + Norm of gradient is: 0.2174997853E-10 + + Components of Laplacian in x/y/z are: + -0.8674485328E+05 -0.8674418811E+05 -0.8674478933E+05 + Total: -0.2602338307E+06 + + Hessian matrix: + -0.8674485328E+05 0.4815848438E-01 0.9431167370E-02 + 0.4815848438E-01 -0.8674418811E+05 -0.1164231208E+00 + 0.9431167370E-02 -0.1164231208E+00 -0.8674478933E+05 + Eigenvalues of Hessian: -0.8674486263E+05 -0.8674480475E+05 -0.8674416334E+05 + Eigenvectors(columns) of Hessian: + 0.9416236149E+00 0.3301335119E+00 -0.6600630389E-01 + -0.1214269249E+00 0.1501655383E+00 -0.9811757299E+00 + -0.3140071174E+00 0.9319131802E+00 0.1814865142E+00 + Determinant of Hessian: -0.6527208715E+15 + Ellipticity of electron density: 0.000001 + eta index: -1.000008 + + ---------------- CP 154, Type (3,-3) ---------------- + Corresponding nucleus: 38(N ) + Position (Bohr): -3.853338962998 -5.900081981083 8.324050055681 + Position (Angstrom): -2.039099165103 -3.122188926849 4.404897591882 + Density of all electrons: 0.1840718355E+03 + Density of Alpha electrons: 0.9203591777E+02 + Density of Beta electrons: 0.9203591777E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761641277E+02 + G(r) in X,Y,Z: 0.5196989363E+01 0.6865586024E+01 0.5553837385E+01 + Hamiltonian kinetic energy K(r): 0.1458749326E+06 + Potential energy density V(r): -0.1458925490E+06 + Energy density E(r) or H(r): -0.1458749326E+06 + Laplacian of electron density: -0.5834292646E+06 + Electron localization function (ELF): 0.9999989389E+00 + Localized orbital locator (LOL): 0.9989709823E+00 + Local information entropy: 0.2701552795E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840718355E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931150483E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1445745230E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4256944143E+04 + Wavefunction value for orbital 1 : 0.7274919842E-03 + Average local ionization energy (ALIE): 0.1311307680E+02 + Delta-g (under promolecular approximation): 0.7767922026E-01 + Delta-g (under Hirshfeld partition): 0.1007141444E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3254469465E+06 + ESP from electrons: -0.4403646405E+02 + Total ESP: 0.3254029100E+06 a.u. ( 0.8854663E+07 eV, 0.2041936E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1041106090E-10 0.6730171975E-11 -0.4921363317E-10 + Norm of gradient is: 0.5075103047E-10 + + Components of Laplacian in x/y/z are: + -0.1944790075E+06 -0.1944726737E+06 -0.1944775834E+06 + Total: -0.5834292646E+06 + + Hessian matrix: + -0.1944790075E+06 0.5330266086E+00 0.2970641138E+00 + 0.5330266086E+00 -0.1944726737E+06 -0.1094103784E+01 + 0.2970641138E+00 -0.1094103784E+01 -0.1944775834E+06 + Eigenvalues of Hessian: -0.1944791590E+06 -0.1944776969E+06 -0.1944724088E+06 + Eigenvectors(columns) of Hessian: + 0.9560407299E+00 0.2848089575E+00 -0.6978524625E-01 + -0.1234505528E+00 0.1750590429E+00 -0.9767877418E+00 + -0.2659813600E+00 0.9424638928E+00 0.2025233983E+00 + Determinant of Hessian: -0.7355308011E+16 + Ellipticity of electron density: 0.000008 + eta index: -1.000035 + + ---------------- CP 155, Type (3,-3) ---------------- + Corresponding nucleus: 39(C ) + Position (Bohr): -4.219947063305 -6.868211955070 1.667682659674 + Position (Angstrom): -2.233099817118 -3.634501246275 0.882499658518 + Density of all electrons: 0.1121751047E+03 + Density of Alpha electrons: 0.5608755235E+02 + Density of Beta electrons: 0.5608755235E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5739613317E+01 + G(r) in X,Y,Z: 0.1899536923E+01 0.1872751996E+01 0.1967324398E+01 + Hamiltonian kinetic energy K(r): 0.6459122961E+05 + Potential energy density V(r): -0.6459696922E+05 + Energy density E(r) or H(r): -0.6459122961E+05 + Laplacian of electron density: -0.2583419600E+06 + Electron localization function (ELF): 0.9999994130E+00 + Localized orbital locator (LOL): 0.9992344258E+00 + Local information entropy: 0.3659264824E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121751047E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213923862E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3303337500E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2497432319E+04 + Wavefunction value for orbital 1 : 0.4009682497E-04 + Average local ionization energy (ALIE): 0.9440839927E+01 + Delta-g (under promolecular approximation): 0.4045443956E-01 + Delta-g (under Hirshfeld partition): 0.4966340235E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2459772650E+07 + ESP from electrons: -0.4498405438E+02 + Total ESP: 0.2459727666E+07 a.u. ( 0.6693259E+08 eV, 0.1543504E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2002686905E-10 0.3471001264E-10 0.2697175816E-11 + Norm of gradient is: 0.4016385463E-10 + + Components of Laplacian in x/y/z are: + -0.8611403009E+05 -0.8611415561E+05 -0.8611377428E+05 + Total: -0.2583419600E+06 + + Hessian matrix: + -0.8611403009E+05 0.7800699174E-01 -0.1410846792E-01 + 0.7800699174E-01 -0.8611415561E+05 0.5963352273E-01 + -0.1410846792E-01 0.5963352273E-01 -0.8611377428E+05 + Eigenvalues of Hessian: -0.8611420138E+05 -0.8611399345E+05 -0.8611376515E+05 + Eigenvectors(columns) of Hessian: + 0.4198910497E+00 -0.9075327933E+00 -0.8702611822E-02 + -0.8968527611E+00 -0.4163810938E+00 0.1492712620E+00 + 0.1390921684E+00 0.5487270545E-01 0.9887579860E+00 + Determinant of Hessian: -0.6385884896E+15 + Ellipticity of electron density: 0.000002 + eta index: -1.000005 + + ---------------- CP 156, Type (3,-3) ---------------- + Corresponding nucleus: 40(C ) + Position (Bohr): -4.810103020178 -4.227309956842 0.673501136056 + Position (Angstrom): -2.545396900374 -2.236996092584 0.356401452718 + Density of all electrons: 0.1121890039E+03 + Density of Alpha electrons: 0.5609450195E+02 + Density of Beta electrons: 0.5609450195E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5584198204E+01 + G(r) in X,Y,Z: 0.1746365570E+01 0.1783126779E+01 0.2054705855E+01 + Hamiltonian kinetic energy K(r): 0.6460186774E+05 + Potential energy density V(r): -0.6460745193E+05 + Energy density E(r) or H(r): -0.6460186774E+05 + Laplacian of electron density: -0.2583851342E+06 + Electron localization function (ELF): 0.9999994446E+00 + Localized orbital locator (LOL): 0.9992552940E+00 + Local information entropy: 0.3659214604E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121890039E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213800459E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1716251550E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3193291673E+04 + Wavefunction value for orbital 1 : 0.1119972787E-03 + Average local ionization energy (ALIE): 0.9503654939E+01 + Delta-g (under promolecular approximation): 0.4076153991E-01 + Delta-g (under Hirshfeld partition): 0.4881360861E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6094457164E+06 + ESP from electrons: -0.4880142280E+02 + Total ESP: 0.6093969150E+06 a.u. ( 0.1658253E+08 eV, 0.3824027E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3674993643E-10 -0.1040201258E-10 0.4554412403E-11 + Norm of gradient is: 0.3846429988E-10 + + Components of Laplacian in x/y/z are: + -0.8612882017E+05 -0.8612869085E+05 -0.8612762313E+05 + Total: -0.2583851342E+06 + + Hessian matrix: + -0.8612882017E+05 -0.1019850854E+01 -0.5488598384E+00 + -0.1019850854E+01 -0.8612869085E+05 -0.4058413453E+00 + -0.5488598384E+00 -0.4058413453E+00 -0.8612762313E+05 + Eigenvalues of Hessian: -0.8612997321E+05 -0.8612775150E+05 -0.8612740944E+05 + Eigenvectors(columns) of Hessian: + 0.7072270074E+00 0.6127003151E+00 -0.3527439353E+00 + 0.6502625894E+00 -0.7595499021E+00 -0.1557276737E-01 + 0.2774680610E+00 0.2183627031E+00 0.9355902976E+00 + Determinant of Hessian: -0.6389087062E+15 + Ellipticity of electron density: 0.000026 + eta index: -1.000030 + + ---------------- CP 157, Type (3,-3) ---------------- + Corresponding nucleus: 47(H ) + Position (Bohr): -3.185416243010 -2.072466309984 3.085757127462 + Position (Angstrom): -1.685649683041 -1.096701941608 1.632912350234 + Density of all electrons: 0.3540283019E+00 + Density of Alpha electrons: 0.1770141510E+00 + Density of Beta electrons: 0.1770141510E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3915151595E-01 + G(r) in X,Y,Z: 0.1113108225E-01 0.1192761188E-01 0.1609282183E-01 + Hamiltonian kinetic energy K(r): 0.2543307471E+01 + Potential energy density V(r): -0.2582458987E+01 + Energy density E(r) or H(r): -0.2543307471E+01 + Laplacian of electron density: -0.1001662382E+02 + Electron localization function (ELF): 0.9941085479E+00 + Localized orbital locator (LOL): 0.9285367971E+00 + Local information entropy: 0.8541291027E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3540283019E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2712689804E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9373760992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1628294060E+00 + Wavefunction value for orbital 1 : -0.8377642823E-05 + Average local ionization energy (ALIE): 0.5568146448E+00 + Delta-g (under promolecular approximation): 0.2481501076E+00 + Delta-g (under Hirshfeld partition): 0.4297599313E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5586043725E+02 + ESP from electrons: -0.4187851975E+02 + Total ESP: 0.1398191751E+02 a.u. ( 0.3804673E+03 eV, 0.8773793E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1118896642E-15 -0.2068657745E-15 -0.1720845688E-14 + Norm of gradient is: 0.1736842718E-14 + + Components of Laplacian in x/y/z are: + -0.3808188860E+01 -0.3755990808E+01 -0.2452444150E+01 + Total: -0.1001662382E+02 + + Hessian matrix: + -0.3808188860E+01 -0.5086602736E-01 -0.1814327424E+00 + -0.5086602736E-01 -0.3755990808E+01 0.3137564539E+00 + -0.1814327424E+00 0.3137564539E+00 -0.2452444150E+01 + Eigenvalues of Hessian: -0.3839575387E+01 -0.3820591648E+01 -0.2356456784E+01 + Eigenvectors(columns) of Hessian: + -0.7883808808E+00 -0.6016025863E+00 -0.1285687168E+00 + -0.6141451180E+00 0.7575045882E+00 0.2213878338E+00 + 0.3579610053E-01 -0.2534977851E+00 0.9666734258E+00 + Determinant of Hessian: -0.3456792416E+02 + Ellipticity of electron density: 0.004969 + eta index: -1.629385 + + ---------------- CP 158, Type (3,-3) ---------------- + Corresponding nucleus: 41(O ) + Position (Bohr): -2.941746439967 -2.437941342388 1.388012412423 + Position (Angstrom): -1.556705176286 -1.290102999910 0.734504537105 + Density of all electrons: 0.2783344369E+03 + Density of Alpha electrons: 0.1391672184E+03 + Density of Beta electrons: 0.1391672184E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5158781978E+02 + G(r) in X,Y,Z: 0.1767976591E+02 0.1807582414E+02 0.1583222973E+02 + Hamiltonian kinetic energy K(r): 0.2901013422E+06 + Potential energy density V(r): -0.2901529300E+06 + Energy density E(r) or H(r): -0.2901013422E+06 + Laplacian of electron density: -0.1160199017E+07 + Electron localization function (ELF): 0.9999977070E+00 + Localized orbital locator (LOL): 0.9984880299E+00 + Local information entropy: -0.8493773953E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2783344369E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923370587E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9686193443E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2271249913E+05 + Wavefunction value for orbital 1 : 0.2409210171E-03 + Average local ionization energy (ALIE): 0.1763097894E+02 + Delta-g (under promolecular approximation): 0.4758908402E-01 + Delta-g (under Hirshfeld partition): 0.7157262446E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5646090330E+06 + ESP from electrons: -0.6087423141E+02 + Total ESP: 0.5645481588E+06 a.u. ( 0.1536214E+08 eV, 0.3542596E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1931610427E-10 0.5008349291E-10 -0.3023092887E-10 + Norm of gradient is: 0.6160663281E-10 + + Components of Laplacian in x/y/z are: + -0.3867309625E+06 -0.3867294555E+06 -0.3867385995E+06 + Total: -0.1160199017E+07 + + Hessian matrix: + -0.3867309625E+06 -0.1022666040E+02 -0.1048610085E+01 + -0.1022666040E+02 -0.3867294555E+06 -0.7056840655E+01 + -0.1048610085E+01 -0.7056840655E+01 -0.3867385995E+06 + Eigenvalues of Hessian: -0.3867455177E+06 -0.3867346308E+06 -0.3867188691E+06 + Eigenvectors(columns) of Hessian: + 0.4597476081E+00 0.6402375701E+00 0.6154087997E+00 + 0.5859112545E+00 0.3020725410E+00 -0.7519708650E+00 + 0.6673380993E+00 -0.7062917484E+00 0.2362452697E+00 + Determinant of Hessian: -0.5784072333E+17 + Ellipticity of electron density: 0.000028 + eta index: -1.000069 + + ---------------- CP 159, Type (3,-1) ---------------- + Position (Bohr): 0.564098082635 0.115769403739 -1.020929253295 + Position (Angstrom): 0.298507850045 0.061262530179 -0.540252494788 + Density of all electrons: 0.1389450827E+02 + Density of Alpha electrons: 0.6947254137E+01 + Density of Beta electrons: 0.6947254137E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1828281533E+03 + G(r) in X,Y,Z: 0.7879745757E+02 0.6232378003E+02 0.4170691570E+02 + Hamiltonian kinetic energy K(r): 0.3062611754E+03 + Potential energy density V(r): -0.4890893287E+03 + Energy density E(r) or H(r): -0.3062611754E+03 + Laplacian of electron density: -0.4937320884E+03 + Electron localization function (ELF): 0.6139711797E+00 + Localized orbital locator (LOL): 0.5577456916E+00 + Local information entropy: 0.1504688250E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1389450827E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654293682E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8942608774E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3351992361E+02 + Wavefunction value for orbital 1 : 0.4098395740E-05 + Average local ionization energy (ALIE): 0.6229000002E+01 + Delta-g (under promolecular approximation): 0.1888275149E-02 + Delta-g (under Hirshfeld partition): 0.3882834158E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776701293E+03 + ESP from electrons: -0.7997671531E+02 + Total ESP: 0.9769341404E+02 a.u. ( 0.2658373E+04 eV, 0.6130359E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2842170943E-13 -0.1421085472E-13 0.8881784197E-14 + Norm of gradient is: 0.3299436390E-13 + + Components of Laplacian in x/y/z are: + -0.1939218284E+02 -0.1654632565E+03 -0.3088766490E+03 + Total: -0.4937320884E+03 + + Hessian matrix: + -0.1939218284E+02 -0.4284427875E+02 0.2870587287E+03 + -0.4284427875E+02 -0.1654632565E+03 -0.2328576092E+03 + 0.2870587287E+03 -0.2328576092E+03 -0.3088766490E+03 + Eigenvalues of Hessian: -0.5693361810E+03 -0.1533513975E+03 0.2289554901E+03 + Eigenvectors(columns) of Hessian: + -0.3917755355E+00 0.5736774601E+00 -0.7193094616E+00 + 0.4280148279E+00 0.8056981892E+00 0.4094554127E+00 + 0.8144416719E+00 -0.1474605019E+00 -0.5611952989E+00 + Determinant of Hessian: 0.1998976018E+08 + Ellipticity of electron density: 2.712625 + eta index: 2.486668 + + ---------------- CP 160, Type (3,+1) ---------------- + Position (Bohr): 0.348820060033 0.259132652825 -0.754260770161 + Position (Angstrom): 0.184587626475 0.137127094476 -0.399137610647 + Density of all electrons: 0.1498666843E+01 + Density of Alpha electrons: 0.7493334216E+00 + Density of Beta electrons: 0.7493334216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490958405E+03 + G(r) in X,Y,Z: 0.1529050037E+03 0.1225986710E+03 0.1735921658E+03 + Hamiltonian kinetic energy K(r): 0.6711987259E+02 + Potential energy density V(r): -0.5162157131E+03 + Energy density E(r) or H(r): -0.6711987259E+02 + Laplacian of electron density: 0.1527903872E+04 + Electron localization function (ELF): 0.1574252460E-03 + Localized orbital locator (LOL): 0.1239241092E-01 + Local information entropy: 0.2832168070E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1498666843E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5673280976E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3275018756E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1396778829E+03 + Wavefunction value for orbital 1 : -0.5148235336E-05 + Average local ionization energy (ALIE): 0.4724522899E+01 + Delta-g (under promolecular approximation): 0.1355178560E-02 + Delta-g (under Hirshfeld partition): 0.6682660790E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6023110315E+03 + ESP from electrons: -0.8255208333E+02 + Total ESP: 0.5197589481E+03 a.u. ( 0.1414336E+05 eV, 0.3261539E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 0.1154631946E-13 0.6128431096E-13 + Norm of gradient is: 0.6484310777E-13 + + Components of Laplacian in x/y/z are: + 0.3603109981E+03 0.1386109775E+03 0.1028981896E+04 + Total: 0.1527903872E+04 + + Hessian matrix: + 0.3603109981E+03 0.4268472567E+03 0.2786074084E+03 + 0.4268472567E+03 0.1386109775E+03 0.4117651000E+03 + 0.2786074084E+03 0.4117651000E+03 0.1028981896E+04 + Eigenvalues of Hessian: -0.2156835320E+03 0.3717861067E+03 0.1371801297E+04 + Eigenvectors(columns) of Hessian: + 0.5394851839E+00 0.7412513740E+00 0.3993771863E+00 + -0.8279503621E+00 0.3807419158E+00 0.4117448136E+00 + 0.1531467738E+00 -0.5527947124E+00 0.8191239659E+00 + Determinant of Hessian: -0.1100021953E+09 + Ellipticity of electron density: -1.580128 + eta index: 0.157227 + + ---------------- CP 161, Type (3,-1) ---------------- + Position (Bohr): 0.316160985815 0.252081600232 -0.614007156707 + Position (Angstrom): 0.167305188670 0.133395838131 -0.324918594661 + Density of all electrons: 0.1728281705E+01 + Density of Alpha electrons: 0.8641408524E+00 + Density of Beta electrons: 0.8641408524E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4323243172E+03 + G(r) in X,Y,Z: 0.1778348407E+03 0.1287386876E+03 0.1257507889E+03 + Hamiltonian kinetic energy K(r): 0.1148989054E+03 + Potential energy density V(r): -0.5472232226E+03 + Energy density E(r) or H(r): -0.1148989054E+03 + Laplacian of electron density: 0.1269701647E+04 + Electron localization function (ELF): 0.2731791902E-03 + Localized orbital locator (LOL): 0.1626158140E-01 + Local information entropy: 0.3176827981E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1728281705E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6428046421E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2676717518E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1374329536E+03 + Wavefunction value for orbital 1 : 0.2028670702E-06 + Average local ionization energy (ALIE): 0.4086108290E+01 + Delta-g (under promolecular approximation): 0.1204675867E-02 + Delta-g (under Hirshfeld partition): 0.7137740408E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6291559885E+03 + ESP from electrons: -0.8258988682E+02 + Total ESP: 0.5465661017E+03 a.u. ( 0.1487282E+05 eV, 0.3429757E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 -0.1065814104E-13 -0.1953992523E-13 + Norm of gradient is: 0.2396436394E-13 + + Components of Laplacian in x/y/z are: + 0.8883903616E+03 0.2085848783E+03 0.1727264071E+03 + Total: 0.1269701647E+04 + + Hessian matrix: + 0.8883903616E+03 0.7832501017E+03 -0.7641589124E+03 + 0.7832501017E+03 0.2085848783E+03 -0.5718340045E+03 + -0.7641589124E+03 -0.5718340045E+03 0.1727264071E+03 + Eigenvalues of Hessian: -0.3815189567E+03 -0.2704246953E+03 0.1921645299E+04 + Eigenvectors(columns) of Hessian: + -0.1632447983E-01 0.6863529573E+00 -0.7270853659E+00 + -0.6845510899E+00 -0.5377000280E+00 -0.4922077663E+00 + -0.7287820777E+00 0.4896920439E+00 0.4786213382E+00 + Determinant of Hessian: 0.1982602725E+09 + Ellipticity of electron density: 0.410814 + eta index: 0.198538 + + ---------------- CP 162, Type (3,-3) ---------------- + Corresponding nucleus: 42(H ) + Position (Bohr): -5.650148351868 -8.143863172973 1.099877964619 + Position (Angstrom): -2.989929746029 -4.309546799849 0.582030353651 + Density of all electrons: 0.3869902199E+00 + Density of Alpha electrons: 0.1934951100E+00 + Density of Beta electrons: 0.1934951100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8937501271E-02 + G(r) in X,Y,Z: 0.2538487809E-02 0.2895046997E-02 0.3503966466E-02 + Hamiltonian kinetic energy K(r): 0.3125147672E+01 + Potential energy density V(r): -0.3134085173E+01 + Energy density E(r) or H(r): -0.3125147672E+01 + Laplacian of electron density: -0.1246484068E+02 + Electron localization function (ELF): 0.9997701207E+00 + Localized orbital locator (LOL): 0.9850794284E+00 + Local information entropy: 0.9211708693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3869902199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2859824089E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1074954197E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9946275099E-01 + Wavefunction value for orbital 1 : 0.2438303133E-04 + Average local ionization energy (ALIE): 0.3866981863E+00 + Delta-g (under promolecular approximation): 0.1199092510E+00 + Delta-g (under Hirshfeld partition): 0.2357664855E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4880685573E+02 + ESP from electrons: -0.2921971632E+02 + Total ESP: 0.1958713941E+02 a.u. ( 0.5329932E+03 eV, 0.1229113E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 0.1249868264E-14 -0.1344410694E-15 + Norm of gradient is: 0.1257088765E-14 + + Components of Laplacian in x/y/z are: + -0.4056639094E+01 -0.4108203500E+01 -0.4299998090E+01 + Total: -0.1246484068E+02 + + Hessian matrix: + -0.4056639094E+01 0.2599812398E+00 0.1118534004E+00 + 0.2599812398E+00 -0.4108203500E+01 0.1006955887E+00 + 0.1118534004E+00 0.1006955887E+00 -0.4299998090E+01 + Eigenvalues of Hessian: -0.4343988440E+01 -0.4343062123E+01 -0.3777790120E+01 + Eigenvectors(columns) of Hessian: + 0.6660352368E+00 -0.2212931265E+00 0.7123386943E+00 + -0.4967393501E+00 0.5808327704E+00 0.6448901541E+00 + -0.5564594158E+00 -0.7833662266E+00 0.2769300880E+00 + Determinant of Hessian: -0.7127258800E+02 + Ellipticity of electron density: 0.000213 + eta index: -1.149876 + + ---------------- CP 163, Type (3,-3) ---------------- + Corresponding nucleus: 43(H ) + Position (Bohr): -4.118490632506 -6.863981758302 3.663527918137 + Position (Angstrom): -2.179411386040 -3.632262722547 1.938655485785 + Density of all electrons: 0.3807231026E+00 + Density of Alpha electrons: 0.1903615513E+00 + Density of Beta electrons: 0.1903615513E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9058069689E-02 + G(r) in X,Y,Z: 0.3427523008E-02 0.3319279798E-02 0.2311266883E-02 + Hamiltonian kinetic energy K(r): 0.3035495078E+01 + Potential energy density V(r): -0.3044553147E+01 + Energy density E(r) or H(r): -0.3035495078E+01 + Laplacian of electron density: -0.1210574803E+02 + Electron localization function (ELF): 0.9997506821E+00 + Localized orbital locator (LOL): 0.9844706085E+00 + Local information entropy: 0.9085051659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3807231026E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844345158E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3990837334E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1094302790E+00 + Wavefunction value for orbital 1 : 0.6910851776E-05 + Average local ionization energy (ALIE): 0.3744896638E+00 + Delta-g (under promolecular approximation): 0.1199835379E+00 + Delta-g (under Hirshfeld partition): 0.2376469259E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5127523411E+02 + ESP from electrons: -0.3249303544E+02 + Total ESP: 0.1878219866E+02 a.u. ( 0.5110896E+03 eV, 0.1178602E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021752127E-14 0.1718894124E-14 -0.2758210327E-15 + Norm of gradient is: 0.2018576643E-14 + + Components of Laplacian in x/y/z are: + -0.4232244780E+01 -0.4233051377E+01 -0.3640451874E+01 + Total: -0.1210574803E+02 + + Hessian matrix: + -0.4232244780E+01 0.2634846931E-03 0.3023391353E-01 + 0.2634846931E-03 -0.4233051377E+01 -0.3161336085E-02 + 0.3023391353E-01 -0.3161336085E-02 -0.3640451874E+01 + Eigenvalues of Hessian: -0.4233982075E+01 -0.4232871317E+01 -0.3638894640E+01 + Eigenvectors(columns) of Hessian: + 0.9058600721E+00 -0.4205094459E+00 0.5088551480E-01 + -0.4208044853E+00 -0.9071359262E+00 -0.5291177376E-02 + -0.4838506866E-01 0.1661978654E-01 0.9986904765E+00 + Determinant of Hessian: -0.6521591050E+02 + Ellipticity of electron density: 0.000262 + eta index: -1.163535 + + ---------------- CP 164, Type (3,-3) ---------------- + Corresponding nucleus: 44(H ) + Position (Bohr): -2.467115550838 -7.488850237860 0.930533924457 + Position (Angstrom): -1.305541326168 -3.962928881741 0.492417346795 + Density of all electrons: 0.3902103146E+00 + Density of Alpha electrons: 0.1951051573E+00 + Density of Beta electrons: 0.1951051573E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9157003988E-02 + G(r) in X,Y,Z: 0.2375113538E-02 0.3353358184E-02 0.3428532266E-02 + Hamiltonian kinetic energy K(r): 0.3156906960E+01 + Potential energy density V(r): -0.3166063964E+01 + Energy density E(r) or H(r): -0.3156906960E+01 + Laplacian of electron density: -0.1259099982E+02 + Electron localization function (ELF): 0.9997652783E+00 + Localized orbital locator (LOL): 0.9849250200E+00 + Local information entropy: 0.9276642693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3902103146E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2864585539E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681786975E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1261996041E+00 + Wavefunction value for orbital 1 : -0.7584535729E-05 + Average local ionization energy (ALIE): 0.3837830470E+00 + Delta-g (under promolecular approximation): 0.1196050337E+00 + Delta-g (under Hirshfeld partition): 0.2356532113E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5446481446E+02 + ESP from electrons: -0.3391165776E+02 + Total ESP: 0.2055315671E+02 a.u. ( 0.5592798E+03 eV, 0.1289731E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3556183126E-15 -0.3469446952E-16 -0.2949029909E-16 + Norm of gradient is: 0.3585216426E-15 + + Components of Laplacian in x/y/z are: + -0.3952446128E+01 -0.4328497890E+01 -0.4310055807E+01 + Total: -0.1259099982E+02 + + Hessian matrix: + -0.3952446128E+01 -0.1548932023E+00 -0.1791577785E+00 + -0.1548932023E+00 -0.4328497890E+01 0.6439759228E-01 + -0.1791577785E+00 0.6439759228E-01 -0.4310055807E+01 + Eigenvalues of Hessian: -0.4384423636E+01 -0.4384056123E+01 -0.3822520065E+01 + Eigenvectors(columns) of Hessian: + 0.2413245412E+00 -0.4160535073E+00 -0.8767336796E+00 + -0.3663766659E+00 -0.8756372212E+00 0.3146865036E+00 + 0.8986270664E+00 -0.2452731863E+00 0.3637450475E+00 + Determinant of Hessian: -0.7347479607E+02 + Ellipticity of electron density: 0.000084 + eta index: -1.146998 + + ---------------- CP 165, Type (3,-3) ---------------- + Corresponding nucleus: 45(H ) + Position (Bohr): -6.625742660631 -3.630760618981 1.333006210846 + Position (Angstrom): -3.506192021314 -1.921315777809 0.705396508772 + Density of all electrons: 0.3939643426E+00 + Density of Alpha electrons: 0.1969821713E+00 + Density of Beta electrons: 0.1969821713E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7936042152E-02 + G(r) in X,Y,Z: 0.2233064682E-02 0.2604916673E-02 0.3098060797E-02 + Hamiltonian kinetic energy K(r): 0.3212406487E+01 + Potential energy density V(r): -0.3220342530E+01 + Energy density E(r) or H(r): -0.3212406487E+01 + Laplacian of electron density: -0.1281788178E+02 + Electron localization function (ELF): 0.9998291688E+00 + Localized orbital locator (LOL): 0.9871133253E+00 + Local information entropy: 0.9352222094E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939643426E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848653456E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5676949267E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1329526594E+00 + Wavefunction value for orbital 1 : -0.3815596107E-04 + Average local ionization energy (ALIE): 0.3843203082E+00 + Delta-g (under promolecular approximation): 0.1141109346E+00 + Delta-g (under Hirshfeld partition): 0.2288811076E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5388461272E+02 + ESP from electrons: -0.3328619432E+02 + Total ESP: 0.2059841840E+02 a.u. ( 0.5605115E+03 eV, 0.1292571E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1419003803E-14 -0.7632783294E-16 -0.2411265632E-15 + Norm of gradient is: 0.1441367320E-14 + + Components of Laplacian in x/y/z are: + -0.3990816812E+01 -0.4420848915E+01 -0.4406216054E+01 + Total: -0.1281788178E+02 + + Hessian matrix: + -0.3990816812E+01 -0.1530282089E+00 -0.1667038697E+00 + -0.1530282089E+00 -0.4420848915E+01 0.5018098463E-01 + -0.1667038697E+00 0.5018098463E-01 -0.4406216054E+01 + Eigenvalues of Hessian: -0.4470909231E+01 -0.4463064444E+01 -0.3883908106E+01 + Eigenvectors(columns) of Hessian: + 0.3955357564E+00 0.1613263864E+00 0.9041710361E+00 + 0.8424919568E+00 -0.4557429078E+00 -0.2872380629E+00 + 0.3657304584E+00 0.8753697499E+00 -0.3161787987E+00 + Determinant of Hessian: -0.7749933154E+02 + Ellipticity of electron density: 0.001758 + eta index: -1.151137 + + ---------------- CP 166, Type (3,-3) ---------------- + Corresponding nucleus: 46(H ) + Position (Bohr): -4.828751062859 -4.235853262306 -1.337165987645 + Position (Angstrom): -2.555265019589 -2.241517015141 -0.707597767856 + Density of all electrons: 0.3925273345E+00 + Density of Alpha electrons: 0.1962636672E+00 + Density of Beta electrons: 0.1962636672E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7816972612E-02 + G(r) in X,Y,Z: 0.2705038622E-02 0.2772577392E-02 0.2339356598E-02 + Hamiltonian kinetic energy K(r): 0.3176429619E+01 + Potential energy density V(r): -0.3184246592E+01 + Energy density E(r) or H(r): -0.3176429619E+01 + Laplacian of electron density: -0.1267445059E+02 + Electron localization function (ELF): 0.9998322183E+00 + Localized orbital locator (LOL): 0.9872276502E+00 + Local information entropy: 0.9323306359E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3925273345E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844731166E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1773268635E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1537256391E+00 + Wavefunction value for orbital 1 : 0.2741430712E-04 + Average local ionization energy (ALIE): 0.3822972502E+00 + Delta-g (under promolecular approximation): 0.1168656154E+00 + Delta-g (under Hirshfeld partition): 0.2365673299E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5638190935E+02 + ESP from electrons: -0.3590251152E+02 + Total ESP: 0.2047939783E+02 a.u. ( 0.5572728E+03 eV, 0.1285103E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1235990477E-15 -0.4753142324E-15 0.2081668171E-16 + Norm of gradient is: 0.4915624867E-15 + + Components of Laplacian in x/y/z are: + -0.4427976969E+01 -0.4427681439E+01 -0.3818792179E+01 + Total: -0.1267445059E+02 + + Hessian matrix: + -0.4427976969E+01 -0.3739127289E-02 0.5479130800E-02 + -0.3739127289E-02 -0.4427681439E+01 0.1269339273E-02 + 0.5479130800E-02 0.1269339273E-02 -0.3818792179E+01 + Eigenvalues of Hessian: -0.4431609383E+01 -0.4424100809E+01 -0.3818740395E+01 + Eigenvectors(columns) of Hessian: + -0.7230030790E+00 -0.6907864334E+00 0.8980601464E-02 + -0.6907996919E+00 0.7230433374E+00 0.2029270109E-02 + 0.7895156315E-02 0.4736628187E-02 0.9999576145E+00 + Determinant of Hessian: -0.7486979135E+02 + Ellipticity of electron density: 0.001697 + eta index: -1.160490 + + ---------------- CP 167, Type (3,-1) ---------------- + Position (Bohr): 0.224459902644 -0.066562477232 -0.500403302000 + Position (Angstrom): 0.118779065241 -0.035223346052 -0.264802023679 + Density of all electrons: 0.1398702843E+02 + Density of Alpha electrons: 0.6993514217E+01 + Density of Beta electrons: 0.6993514217E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1915336480E+03 + G(r) in X,Y,Z: 0.8598062424E+02 0.3822427012E+02 0.6732875368E+02 + Hamiltonian kinetic energy K(r): 0.3103897346E+03 + Potential energy density V(r): -0.5019233826E+03 + Energy density E(r) or H(r): -0.3103897346E+03 + Laplacian of electron density: -0.4754243463E+03 + Electron localization function (ELF): 0.5970346477E+00 + Localized orbital locator (LOL): 0.5489829731E+00 + Local information entropy: 0.1511344289E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1398702843E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655748586E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1560267740E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6848062408E+02 + Wavefunction value for orbital 1 : 0.1667574295E-04 + Average local ionization energy (ALIE): 0.6167134180E+01 + Delta-g (under promolecular approximation): 0.1413183951E-02 + Delta-g (under Hirshfeld partition): 0.2989406634E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777742052E+03 + ESP from electrons: -0.8003196228E+02 + Total ESP: 0.9774224289E+02 a.u. ( 0.2659702E+04 eV, 0.6133423E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5329070518E-14 -0.7105427358E-14 -0.6217248938E-14 + Norm of gradient is: 0.1084159928E-13 + + Components of Laplacian in x/y/z are: + -0.3042233907E+01 -0.3361378264E+03 -0.1362442861E+03 + Total: -0.4754243463E+03 + + Hessian matrix: + -0.3042233907E+01 -0.2919314818E+03 -0.8228629935E+02 + -0.2919314818E+03 -0.3361378264E+03 0.2279205239E+03 + -0.8228629935E+02 0.2279205239E+03 -0.1362442861E+03 + Eigenvalues of Hessian: -0.5686246805E+03 -0.1676062770E+03 0.2608066111E+03 + Eigenvectors(columns) of Hessian: + 0.3821501296E+00 -0.5771793557E+00 -0.7216822499E+00 + 0.8454956912E+00 -0.9680475619E-01 0.5251341498E+00 + -0.3729588645E+00 -0.8108593161E+00 0.4510087082E+00 + Determinant of Hessian: 0.2485619120E+08 + Ellipticity of electron density: 2.392622 + eta index: 2.180254 + + ---------------- CP 168, Type (3,-1) ---------------- + Position (Bohr): 0.225168910856 0.130039348793 -0.297888669201 + Position (Angstrom): 0.119154256229 0.068813859902 -0.157635895128 + Density of all electrons: 0.1395266277E+02 + Density of Alpha electrons: 0.6976331383E+01 + Density of Beta electrons: 0.6976331383E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1896451783E+03 + G(r) in X,Y,Z: 0.8360943734E+02 0.6600059567E+02 0.4003514527E+02 + Hamiltonian kinetic energy K(r): 0.3091870525E+03 + Potential energy density V(r): -0.4988322308E+03 + Energy density E(r) or H(r): -0.3091870525E+03 + Laplacian of electron density: -0.4781674969E+03 + Electron localization function (ELF): 0.5998264200E+00 + Localized orbital locator (LOL): 0.5504207914E+00 + Local information entropy: 0.1508874567E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1395266277E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655073567E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5385592071E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9623271339E+02 + Wavefunction value for orbital 1 : 0.2342504937E-04 + Average local ionization energy (ALIE): 0.6182654688E+01 + Delta-g (under promolecular approximation): 0.1516310070E-02 + Delta-g (under Hirshfeld partition): 0.3135075416E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777773480E+03 + ESP from electrons: -0.8007141669E+02 + Total ESP: 0.9770593134E+02 a.u. ( 0.2658714E+04 eV, 0.6131145E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1065814104E-13 0.2664535259E-14 0.1065814104E-13 + Norm of gradient is: 0.1530658972E-13 + + Components of Laplacian in x/y/z are: + -0.8223209855E+01 -0.1463457972E+03 -0.3235984899E+03 + Total: -0.4781674969E+03 + + Hessian matrix: + -0.8223209855E+01 0.7781050815E+02 0.2913741021E+03 + 0.7781050815E+02 -0.1463457972E+03 0.2347052862E+03 + 0.2913741021E+03 0.2347052862E+03 -0.3235984899E+03 + Eigenvalues of Hessian: -0.5673459292E+03 -0.1703790655E+03 0.2595574978E+03 + Eigenvectors(columns) of Hessian: + 0.3805261948E+00 0.5868060620E+00 -0.7147436329E+00 + 0.3956555906E+00 -0.8018842003E+00 -0.4477034543E+00 + -0.8358567274E+00 -0.1124294223E+00 -0.5373110424E+00 + Determinant of Hessian: 0.2508983203E+08 + Ellipticity of electron density: 2.329904 + eta index: 2.185820 + + ---------------- CP 169, Type (3,-1) ---------------- + Position (Bohr): 0.562641751663 0.661833737238 -0.476378951474 + Position (Angstrom): 0.297737192882 0.350227331153 -0.252088884874 + Density of all electrons: 0.1379759410E+02 + Density of Alpha electrons: 0.6898797048E+01 + Density of Beta electrons: 0.6898797048E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1848356608E+03 + G(r) in X,Y,Z: 0.8042182810E+02 0.4157643862E+02 0.6283739408E+02 + Hamiltonian kinetic energy K(r): 0.3024086387E+03 + Potential energy density V(r): -0.4872442995E+03 + Energy density E(r) or H(r): -0.3024086387E+03 + Laplacian of electron density: -0.4702919118E+03 + Electron localization function (ELF): 0.6032112866E+00 + Localized orbital locator (LOL): 0.5521674230E+00 + Local information entropy: 0.1497692160E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1379759410E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652605982E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6392934260E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3777518689E+02 + Wavefunction value for orbital 1 : 0.3339797859E-05 + Average local ionization energy (ALIE): 0.6267747327E+01 + Delta-g (under promolecular approximation): 0.2209182923E-02 + Delta-g (under Hirshfeld partition): 0.4330837988E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776848289E+03 + ESP from electrons: -0.8010717877E+02 + Total ESP: 0.9757765014E+02 a.u. ( 0.2655223E+04 eV, 0.6123095E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.1421085472E-13 0.8215650382E-14 + Norm of gradient is: 0.1788665427E-13 + + Components of Laplacian in x/y/z are: + -0.6352421601E+01 -0.3070249614E+03 -0.1569145288E+03 + Total: -0.4702919118E+03 + + Hessian matrix: + -0.6352421601E+01 -0.2892413309E+03 0.4306054285E+02 + -0.2892413309E+03 -0.3070249614E+03 -0.2351315162E+03 + 0.4306054285E+02 -0.2351315162E+03 -0.1569145288E+03 + Eigenvalues of Hessian: -0.5674608308E+03 -0.1435057942E+03 0.2406747133E+03 + Eigenvectors(columns) of Hessian: + 0.3882098277E+00 0.5709474814E+00 0.7234031401E+00 + 0.8166717518E+00 0.1505835687E+00 -0.5571102571E+00 + 0.4270133246E+00 -0.8070585866E+00 0.4078186586E+00 + Determinant of Hessian: 0.1959908468E+08 + Ellipticity of electron density: 2.954271 + eta index: 2.357792 + + ---------------- CP 170, Type (3,-3) ---------------- + Corresponding nucleus: 48(N ) + Position (Bohr): -1.286332428766 -2.222899246566 -3.995845016722 + Position (Angstrom): -0.680697806949 -1.176307623416 -2.114510121150 + Density of all electrons: 0.1834471755E+03 + Density of Alpha electrons: 0.9172358774E+02 + Density of Beta electrons: 0.9172358774E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1845421804E+02 + G(r) in X,Y,Z: 0.6278924863E+01 0.6275265894E+01 0.5900027280E+01 + Hamiltonian kinetic energy K(r): 0.1453087037E+06 + Potential energy density V(r): -0.1453271579E+06 + Energy density E(r) or H(r): -0.1453087037E+06 + Laplacian of electron density: -0.5811609980E+06 + Electron localization function (ELF): 0.9999988223E+00 + Localized orbital locator (LOL): 0.9989159791E+00 + Local information entropy: 0.2714979060E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1834471755E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931064387E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4308847927E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9736233262E+04 + Wavefunction value for orbital 1 : 0.1341840483E-04 + Average local ionization energy (ALIE): 0.1318751713E+02 + Delta-g (under promolecular approximation): 0.7900391061E-01 + Delta-g (under Hirshfeld partition): 0.9893549505E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2883501074E+06 + ESP from electrons: -0.5723653649E+02 + Total ESP: 0.2882928709E+06 a.u. ( 0.7844848E+07 eV, 0.1809067E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1779248970E-10 -0.1958144757E-10 -0.2924682718E-10 + Norm of gradient is: 0.3943834022E-10 + + Components of Laplacian in x/y/z are: + -0.1937197080E+06 -0.1937198173E+06 -0.1937214727E+06 + Total: -0.5811609980E+06 + + Hessian matrix: + -0.1937197080E+06 0.2775266197E+00 0.1359027372E+00 + 0.2775266197E+00 -0.1937198173E+06 -0.2185660867E+01 + 0.1359027372E+00 -0.2185660867E+01 -0.1937214727E+06 + Eigenvalues of Hessian: -0.1937230042E+06 -0.1937197022E+06 -0.1937182916E+06 + Eigenvectors(columns) of Hessian: + 0.8161847583E-01 0.9908758450E+00 -0.1072542968E+00 + -0.5685239294E+00 -0.4210100135E-01 -0.8215887337E+00 + -0.8186079441E+00 0.1280334545E+00 0.5599004094E+00 + Determinant of Hessian: -0.7269852819E+16 + Ellipticity of electron density: 0.000017 + eta index: -1.000024 + + ---------------- CP 171, Type (3,-1) ---------------- + Position (Bohr): 0.219068147057 0.661056342030 -0.477446310896 + Position (Angstrom): 0.115925871057 0.349815951325 -0.252653707156 + Density of all electrons: 0.1384172372E+02 + Density of Alpha electrons: 0.6920861862E+01 + Density of Beta electrons: 0.6920861862E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1865064468E+03 + G(r) in X,Y,Z: 0.8078098278E+02 0.4202105015E+02 0.6370441389E+02 + Hamiltonian kinetic energy K(r): 0.3043716034E+03 + Potential energy density V(r): -0.4908780503E+03 + Energy density E(r) or H(r): -0.3043716034E+03 + Laplacian of electron density: -0.4714606265E+03 + Electron localization function (ELF): 0.6014499849E+00 + Localized orbital locator (LOL): 0.5512581034E+00 + Local information entropy: 0.1500880860E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1384172372E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1653059380E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8396845196E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4443331054E+02 + Wavefunction value for orbital 1 : 0.7309984803E-06 + Average local ionization energy (ALIE): 0.6245797983E+01 + Delta-g (under promolecular approximation): 0.2129114833E-02 + Delta-g (under Hirshfeld partition): 0.4201495292E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776637850E+03 + ESP from electrons: -0.8006087514E+02 + Total ESP: 0.9760290983E+02 a.u. ( 0.2655910E+04 eV, 0.6124680E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 0.1421085472E-13 0.2842170943E-13 + Norm of gradient is: 0.3480934286E-13 + + Components of Laplacian in x/y/z are: + -0.8926004064E+01 -0.3062795977E+03 -0.1562550247E+03 + Total: -0.4714606265E+03 + + Hessian matrix: + -0.8926004064E+01 0.2891084572E+03 -0.3744812889E+02 + 0.2891084572E+03 -0.3062795977E+03 -0.2320713517E+03 + -0.3744812889E+02 -0.2320713517E+03 -0.1562550247E+03 + Eigenvalues of Hessian: -0.5668963705E+03 -0.1394496493E+03 0.2348853934E+03 + Eigenvectors(columns) of Hessian: + -0.3938540272E+00 -0.5648607594E+00 0.7251284905E+00 + 0.8151446644E+00 0.1499098685E+00 0.5595231966E+00 + 0.4247566144E+00 -0.8114550843E+00 -0.4014006287E+00 + Determinant of Hessian: 0.1856851246E+08 + Ellipticity of electron density: 3.065241 + eta index: 2.413502 + + ---------------- CP 172, Type (3,-1) ---------------- + Position (Bohr): 0.311815232426 0.257624258656 -0.713457003040 + Position (Angstrom): 0.165005515012 0.136328886657 -0.377545186968 + Density of all electrons: 0.1693193468E+01 + Density of Alpha electrons: 0.8465967339E+00 + Density of Beta electrons: 0.8465967339E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4302399858E+03 + G(r) in X,Y,Z: 0.1833683405E+03 0.1220186712E+03 0.1248529740E+03 + Hamiltonian kinetic energy K(r): 0.1095968517E+03 + Potential energy density V(r): -0.5398368375E+03 + Energy density E(r) or H(r): -0.1095968517E+03 + Laplacian of electron density: 0.1282572536E+04 + Electron localization function (ELF): 0.2576077972E-03 + Localized orbital locator (LOL): 0.1579862983E-01 + Local information entropy: 0.3124913997E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693193468E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6368483253E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1695894763E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1244477985E+03 + Wavefunction value for orbital 1 : -0.9640651184E-05 + Average local ionization energy (ALIE): 0.4172047833E+01 + Delta-g (under promolecular approximation): 0.1283978047E-02 + Delta-g (under Hirshfeld partition): 0.7148747201E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6271230932E+03 + ESP from electrons: -0.8256171904E+02 + Total ESP: 0.5445613742E+03 a.u. ( 0.1481827E+05 eV, 0.3417177E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3375077995E-13 -0.1509903313E-13 -0.3375077995E-13 + Norm of gradient is: 0.5006207243E-13 + + Components of Laplacian in x/y/z are: + 0.9968208483E+03 0.1209485376E+03 0.1648031502E+03 + Total: 0.1282572536E+04 + + Hessian matrix: + 0.9968208483E+03 0.7091286448E+03 0.7758294373E+03 + 0.7091286448E+03 0.1209485376E+03 0.4908146379E+03 + 0.7758294373E+03 0.4908146379E+03 0.1648031502E+03 + Eigenvalues of Hessian: -0.3509081199E+03 -0.2485112654E+03 0.1881991921E+04 + Eigenvectors(columns) of Hessian: + 0.1033629455E+00 0.6358283822E+00 -0.7648780098E+00 + 0.6382068993E+00 -0.6322194700E+00 -0.4393068353E+00 + -0.7628945243E+00 -0.4427423745E+00 -0.4711381269E+00 + Determinant of Hessian: 0.1641183920E+09 + Ellipticity of electron density: 0.412041 + eta index: 0.186456 + + ---------------- CP 173, Type (3,-3) ---------------- + Corresponding nucleus: 49(N ) + Position (Bohr): -1.072987021410 -3.512244271413 -5.759128123289 + Position (Angstrom): -0.567800279325 -1.858599627557 -3.047599357515 + Density of all electrons: 0.1831418343E+03 + Density of Alpha electrons: 0.9157091714E+02 + Density of Beta electrons: 0.9157091714E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1934364058E+02 + G(r) in X,Y,Z: 0.6355900121E+01 0.6464867850E+01 0.6522872613E+01 + Hamiltonian kinetic energy K(r): 0.1450210723E+06 + Potential energy density V(r): -0.1450404159E+06 + Energy density E(r) or H(r): -0.1450210723E+06 + Laplacian of electron density: -0.5800069145E+06 + Electron localization function (ELF): 0.9999986989E+00 + Localized orbital locator (LOL): 0.9988606375E+00 + Local information entropy: 0.2721513950E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831418343E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931804323E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1746902658E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6757336152E+04 + Wavefunction value for orbital 1 : -0.1050149075E-04 + Average local ionization energy (ALIE): 0.1333834851E+02 + Delta-g (under promolecular approximation): 0.7935355275E-01 + Delta-g (under Hirshfeld partition): 0.9920119983E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4579339859E+07 + ESP from electrons: -0.5330738999E+02 + Total ESP: 0.4579286552E+07 a.u. ( 0.1246087E+09 eV, 0.2873548E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1111688519E-10 -0.4775624340E-11 0.5165473604E-10 + Norm of gradient is: 0.5305283668E-10 + + Components of Laplacian in x/y/z are: + -0.1933352568E+06 -0.1933356016E+06 -0.1933360561E+06 + Total: -0.5800069145E+06 + + Hessian matrix: + -0.1933352568E+06 0.1253997778E+00 0.1831165573E+00 + 0.1253997778E+00 -0.1933356016E+06 -0.7221014291E+00 + 0.1831165573E+00 -0.7221014291E+00 -0.1933360561E+06 + Eigenvalues of Hessian: -0.1933366219E+06 -0.1933352211E+06 -0.1933350715E+06 + Eigenvectors(columns) of Hessian: + -0.1603857510E+00 0.9859279591E+00 -0.4714308373E-01 + 0.5832636692E+00 0.1331967087E+00 0.8012877941E+00 + 0.7962913431E+00 0.1010182966E+00 -0.5964188132E+00 + Determinant of Hessian: -0.7226628822E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000008 + + ---------------- CP 174, Type (3,-3) ---------------- + Corresponding nucleus: 50(N ) + Position (Bohr): -0.938250260358 -4.799131588860 -7.485938401666 + Position (Angstrom): -0.496500655905 -2.539591068950 -3.961388004385 + Density of all electrons: 0.1840133611E+03 + Density of Alpha electrons: 0.9200668053E+02 + Density of Beta electrons: 0.9200668053E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1770235444E+02 + G(r) in X,Y,Z: 0.5766832228E+01 0.6005947947E+01 0.5929574264E+01 + Hamiltonian kinetic energy K(r): 0.1458193480E+06 + Potential energy density V(r): -0.1458370503E+06 + Energy density E(r) or H(r): -0.1458193480E+06 + Laplacian of electron density: -0.5832065824E+06 + Electron localization function (ELF): 0.9999989274E+00 + Localized orbital locator (LOL): 0.9989654203E+00 + Local information entropy: 0.2702812891E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840133611E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930957653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6838480059E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5190389151E+04 + Wavefunction value for orbital 1 : -0.6058188700E-05 + Average local ionization energy (ALIE): 0.1316358095E+02 + Delta-g (under promolecular approximation): 0.8607760421E-01 + Delta-g (under Hirshfeld partition): 0.1072328476E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2471046745E+06 + ESP from electrons: -0.4761072298E+02 + Total ESP: 0.2470570638E+06 a.u. ( 0.6722765E+07 eV, 0.1550308E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4732325642E-11 0.5994738039E-10 0.7305098193E-10 + Norm of gradient is: 0.9461780637E-10 + + Components of Laplacian in x/y/z are: + -0.1944027449E+06 -0.1944017632E+06 -0.1944020744E+06 + Total: -0.5832065824E+06 + + Hessian matrix: + -0.1944027449E+06 0.7376684737E-01 -0.2463423432E+00 + 0.7376684737E-01 -0.1944017632E+06 -0.6788120400E+00 + -0.2463423432E+00 -0.6788120400E+00 -0.1944020744E+06 + Eigenvalues of Hessian: -0.1944028600E+06 -0.1944025291E+06 -0.1944011933E+06 + Eigenvectors(columns) of Hessian: + -0.8526055836E+00 -0.5045029443E+00 0.1361634975E+00 + -0.2323280876E+00 0.5993758943E+00 0.7660105724E+00 + -0.4680677072E+00 0.6214702862E+00 -0.6282414384E+00 + Determinant of Hessian: -0.7346889146E+16 + Ellipticity of electron density: 0.000002 + eta index: -1.000009 + + ---------------- CP 175, Type (3,-3) ---------------- + Corresponding nucleus: 51(N ) + Position (Bohr): -1.578672799493 3.330854865566 -3.411697848508 + Position (Angstrom): -0.835397668964 1.762612487683 -1.805392751917 + Density of all electrons: 0.1838811347E+03 + Density of Alpha electrons: 0.9194056736E+02 + Density of Beta electrons: 0.9194056736E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802508232E+02 + G(r) in X,Y,Z: 0.6434988022E+01 0.5653877063E+01 0.5936217230E+01 + Hamiltonian kinetic energy K(r): 0.1457055759E+06 + Potential energy density V(r): -0.1457236010E+06 + Energy density E(r) or H(r): -0.1457055759E+06 + Laplacian of electron density: -0.5827502032E+06 + Electron localization function (ELF): 0.9999988853E+00 + Localized orbital locator (LOL): 0.9989453175E+00 + Local information entropy: 0.2705659820E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1838811347E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930981685E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1548460432E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9233029142E+04 + Wavefunction value for orbital 1 : 0.1584995897E-04 + Average local ionization energy (ALIE): 0.1321453742E+02 + Delta-g (under promolecular approximation): 0.8087321132E-01 + Delta-g (under Hirshfeld partition): 0.1022736601E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2533536885E+06 + ESP from electrons: -0.5626286821E+02 + Total ESP: 0.2532974256E+06 a.u. ( 0.6892573E+07 eV, 0.1589467E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1301148078E-10 0.1460520593E-10 -0.3636579926E-10 + Norm of gradient is: 0.4129263891E-10 + + Components of Laplacian in x/y/z are: + -0.1942482891E+06 -0.1942516082E+06 -0.1942503059E+06 + Total: -0.5827502032E+06 + + Hessian matrix: + -0.1942482891E+06 -0.1804830856E-01 -0.3110773373E+00 + -0.1804830856E-01 -0.1942516082E+06 -0.9962929027E-02 + -0.3110773373E+00 -0.9962929027E-02 -0.1942503059E+06 + Eigenvalues of Hessian: -0.1942516084E+06 -0.1942503527E+06 -0.1942482421E+06 + Eigenvectors(columns) of Hessian: + 0.6294835356E-02 0.1489685373E+00 0.9888219000E+00 + 0.9999383026E+00 -0.9988139558E-02 -0.4860863661E-02 + 0.9152375385E-02 0.9887914906E+00 -0.1490222201E+00 + Determinant of Hessian: -0.7329655057E+16 + Ellipticity of electron density: 0.000006 + eta index: -1.000017 + + ---------------- CP 176, Type (3,-3) ---------------- + Corresponding nucleus: 52(N ) + Position (Bohr): -1.368161265770 5.307862734802 -2.494626810937 + Position (Angstrom): -0.723999762686 2.808799997859 -1.320099658056 + Density of all electrons: 0.1831161048E+03 + Density of Alpha electrons: 0.9155805242E+02 + Density of Beta electrons: 0.9155805242E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1948259000E+02 + G(r) in X,Y,Z: 0.6337121232E+01 0.6574416022E+01 0.6571052748E+01 + Hamiltonian kinetic energy K(r): 0.1449998550E+06 + Potential energy density V(r): -0.1450193376E+06 + Energy density E(r) or H(r): -0.1449998550E+06 + Laplacian of electron density: -0.5799214897E+06 + Electron localization function (ELF): 0.9999986795E+00 + Localized orbital locator (LOL): 0.9988521942E+00 + Local information entropy: 0.2722063767E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831161048E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931821298E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3278064363E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7662931271E+04 + Wavefunction value for orbital 1 : 0.2334055477E-04 + Average local ionization energy (ALIE): 0.1338311063E+02 + Delta-g (under promolecular approximation): 0.8212424721E-01 + Delta-g (under Hirshfeld partition): 0.1066470478E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8738312182E+07 + ESP from electrons: -0.5546532319E+02 + Total ESP: 0.8738256716E+07 a.u. ( 0.2377801E+09 eV, 0.5483343E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1849959075E-10 0.8110601080E-10 -0.2906969110E-10 + Norm of gradient is: 0.8812188596E-10 + + Components of Laplacian in x/y/z are: + -0.1933070196E+06 -0.1933079411E+06 -0.1933065289E+06 + Total: -0.5799214897E+06 + + Hessian matrix: + -0.1933070196E+06 -0.2718674062E+00 0.1751871514E+00 + -0.2718674062E+00 -0.1933079411E+06 -0.9649131427E+00 + 0.1751871514E+00 -0.9649131427E+00 -0.1933065289E+06 + Eigenvalues of Hessian: -0.1933084497E+06 -0.1933070753E+06 -0.1933059647E+06 + Eigenvectors(columns) of Hessian: + -0.1159443566E+00 -0.9590772681E+00 0.2583170531E+00 + -0.8917610543E+00 -0.1401289479E-01 -0.4522895763E+00 + -0.4374004210E+00 0.2827975116E+00 0.8536430397E+00 + Determinant of Hessian: -0.7223436225E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000013 + + ---------------- CP 177, Type (3,-3) ---------------- + Corresponding nucleus: 53(N ) + Position (Bohr): -1.157836521880 7.265781020384 -1.554497084918 + Position (Angstrom): -0.612700701330 3.844885735399 -0.822604431754 + Density of all electrons: 0.1841038962E+03 + Density of Alpha electrons: 0.9205194810E+02 + Density of Beta electrons: 0.9205194810E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1769285995E+02 + G(r) in X,Y,Z: 0.6383788538E+01 0.5876096241E+01 0.5432975167E+01 + Hamiltonian kinetic energy K(r): 0.1459062169E+06 + Potential energy density V(r): -0.1459239097E+06 + Energy density E(r) or H(r): -0.1459062169E+06 + Laplacian of electron density: -0.5835540961E+06 + Electron localization function (ELF): 0.9999989303E+00 + Localized orbital locator (LOL): 0.9989668210E+00 + Local information entropy: 0.2700861618E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1841038962E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930962822E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3387761901E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6175331138E+04 + Wavefunction value for orbital 1 : 0.6918297030E-05 + Average local ionization energy (ALIE): 0.1321397090E+02 + Delta-g (under promolecular approximation): 0.8231134819E-01 + Delta-g (under Hirshfeld partition): 0.1031913173E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2474759369E+06 + ESP from electrons: -0.5146356740E+02 + Total ESP: 0.2474244733E+06 a.u. ( 0.6732762E+07 eV, 0.1552613E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287625562E-10 -0.3180533614E-10 0.1030997510E-10 + Norm of gradient is: 0.3582838194E-10 + + Components of Laplacian in x/y/z are: + -0.1945160377E+06 -0.1945180676E+06 -0.1945199908E+06 + Total: -0.5835540961E+06 + + Hessian matrix: + -0.1945160377E+06 -0.4040190513E-01 -0.1129348010E+01 + -0.4040190513E-01 -0.1945180676E+06 -0.3201652736E+00 + -0.1129348010E+01 -0.3201652736E+00 -0.1945199908E+06 + Eigenvalues of Hessian: -0.1945203358E+06 -0.1945180233E+06 -0.1945157370E+06 + Eigenvectors(columns) of Hessian: + 0.2528640663E+00 0.5389093841E-01 0.9659997571E+00 + 0.1396425188E+00 -0.9900258093E+00 0.1867789784E-01 + 0.9573712607E+00 0.1301716700E+00 -0.2578674183E+00 + Determinant of Hessian: -0.7360030282E+16 + Ellipticity of electron density: 0.000012 + eta index: -1.000024 + + ---------------- CP 178, Type (3,-3) ---------------- + Corresponding nucleus: 54(O ) + Position (Bohr): 1.773502027580 -0.558208653896 4.002065444445 + Position (Angstrom): 0.938496856486 -0.295391298570 2.117801829743 + Density of all electrons: 0.2784567581E+03 + Density of Alpha electrons: 0.1392283790E+03 + Density of Beta electrons: 0.1392283790E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5105221913E+02 + G(r) in X,Y,Z: 0.1689737477E+02 0.1638318261E+02 0.1777166175E+02 + Hamiltonian kinetic energy K(r): 0.2902455444E+06 + Potential energy density V(r): -0.2902965966E+06 + Energy density E(r) or H(r): -0.2902455444E+06 + Laplacian of electron density: -0.1160777969E+07 + Electron localization function (ELF): 0.9999977577E+00 + Localized orbital locator (LOL): 0.9985047978E+00 + Local information entropy: -0.8940796895E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2784567581E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923203579E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3371433609E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2093235152E+05 + Wavefunction value for orbital 1 : 0.2330947330E-03 + Average local ionization energy (ALIE): 0.1763360593E+02 + Delta-g (under promolecular approximation): 0.5053689087E-01 + Delta-g (under Hirshfeld partition): 0.7682589047E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4488814482E+06 + ESP from electrons: -0.5907560805E+02 + Total ESP: 0.4488223726E+06 a.u. ( 0.1221308E+08 eV, 0.2816405E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1116962078E-10 0.1101341240E-12 -0.6181477552E-10 + Norm of gradient is: 0.6281591383E-10 + + Components of Laplacian in x/y/z are: + -0.3869266273E+06 -0.3869282084E+06 -0.3869231330E+06 + Total: -0.1160777969E+07 + + Hessian matrix: + -0.3869266273E+06 -0.5533222705E+01 0.1018846715E+02 + -0.5533222705E+01 -0.3869282084E+06 0.1198217633E+01 + 0.1018846715E+02 0.1198217633E+01 -0.3869231330E+06 + Eigenvalues of Hessian: -0.3869378863E+06 -0.3869260788E+06 -0.3869140036E+06 + Eigenvectors(columns) of Hessian: + 0.7079779168E+00 -0.2325269330E+00 -0.6668571772E+00 + 0.4700374925E+00 0.8598766533E+00 0.1991906039E+00 + -0.5270977375E+00 0.4544704242E+00 -0.7180700583E+00 + Determinant of Hessian: -0.5792735591E+17 + Ellipticity of electron density: 0.000031 + eta index: -1.000062 + + ---------------- CP 179, Type (3,-3) ---------------- + Corresponding nucleus: 55(H ) + Position (Bohr): 0.434440487854 -0.230081065370 5.060222956727 + Position (Angstrom): 0.229896005666 -0.121753656454 2.677754670788 + Density of all electrons: 0.3545360445E+00 + Density of Alpha electrons: 0.1772680222E+00 + Density of Beta electrons: 0.1772680222E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3831963101E-01 + G(r) in X,Y,Z: 0.1373023435E-01 0.1096370446E-01 0.1362569221E-01 + Hamiltonian kinetic energy K(r): 0.2486499806E+01 + Potential energy density V(r): -0.2524819437E+01 + Energy density E(r) or H(r): -0.2486499806E+01 + Laplacian of electron density: -0.9792720698E+01 + Electron localization function (ELF): 0.9943815416E+00 + Localized orbital locator (LOL): 0.9301043101E+00 + Local information entropy: 0.8551699864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3545360445E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2697080779E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5895316602E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1532794599E+00 + Wavefunction value for orbital 1 : -0.5065035518E-04 + Average local ionization energy (ALIE): 0.5766152881E+00 + Delta-g (under promolecular approximation): 0.2588505928E+00 + Delta-g (under Hirshfeld partition): 0.4482185567E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5408618004E+02 + ESP from electrons: -0.4061254134E+02 + Total ESP: 0.1347363870E+02 a.u. ( 0.3666364E+03 eV, 0.8454843E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2081668171E-15 0.1006139616E-15 -0.1122366089E-14 + Norm of gradient is: 0.1145932908E-14 + + Components of Laplacian in x/y/z are: + -0.2858513397E+01 -0.3740649302E+01 -0.3193558000E+01 + Total: -0.9792720698E+01 + + Hessian matrix: + -0.2858513397E+01 -0.2003265769E+00 -0.7228644560E+00 + -0.2003265769E+00 -0.3740649302E+01 0.1565812063E+00 + -0.7228644560E+00 0.1565812063E+00 -0.3193558000E+01 + Eigenvalues of Hessian: -0.3784011067E+01 -0.3767799683E+01 -0.2240909948E+01 + Eigenvectors(columns) of Hessian: + -0.2083004603E+00 0.6005288398E+00 -0.7719948386E+00 + -0.9780551839E+00 -0.1243791730E+00 0.1671462788E+00 + 0.4356081363E-02 0.7898702006E+00 0.6132585839E+00 + Determinant of Hessian: -0.3194953986E+02 + Ellipticity of electron density: 0.004303 + eta index: -1.688605 + + ---------------- CP 180, Type (3,-1) ---------------- + Position (Bohr): 0.560365132111 0.486248497503 -0.302295009507 + Position (Angstrom): 0.296532457698 0.257311623714 -0.159967630001 + Density of all electrons: 0.1382719404E+02 + Density of Alpha electrons: 0.6913597020E+01 + Density of Beta electrons: 0.6913597020E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1871605625E+03 + G(r) in X,Y,Z: 0.8383599119E+02 0.6298780164E+02 0.4033676966E+02 + Hamiltonian kinetic energy K(r): 0.3038341967E+03 + Potential energy density V(r): -0.4909947592E+03 + Energy density E(r) or H(r): -0.3038341967E+03 + Laplacian of electron density: -0.4666945371E+03 + Electron localization function (ELF): 0.5989296766E+00 + Localized orbital locator (LOL): 0.5499586825E+00 + Local information entropy: 0.1499831544E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1382719404E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652955733E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5787897469E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4635677344E+02 + Wavefunction value for orbital 1 : 0.5704263685E-05 + Average local ionization energy (ALIE): 0.6254254482E+01 + Delta-g (under promolecular approximation): 0.2052465674E-02 + Delta-g (under Hirshfeld partition): 0.4050566482E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777164183E+03 + ESP from electrons: -0.8012331730E+02 + Total ESP: 0.9759310100E+02 a.u. ( 0.2655643E+04 eV, 0.6124065E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2842170943E-13 0.1776356839E-14 0.1953992523E-13 + Norm of gradient is: 0.3453632419E-13 + + Components of Laplacian in x/y/z are: + 0.8156665577E+01 -0.1574261907E+03 -0.3174250119E+03 + Total: -0.4666945371E+03 + + Hessian matrix: + 0.8156665577E+01 0.4604748819E+02 -0.2900632976E+03 + 0.4604748819E+02 -0.1574261907E+03 -0.2275403236E+03 + -0.2900632976E+03 -0.2275403236E+03 -0.3174250119E+03 + Eigenvalues of Hessian: -0.5667007176E+03 -0.1443178130E+03 0.2443239935E+03 + Eigenvectors(columns) of Hessian: + 0.3829900063E+00 0.5491595710E+00 0.7427936595E+00 + 0.4155741350E+00 -0.8205676912E+00 0.3923860375E+00 + 0.8249950263E+00 0.1584059016E+00 -0.5424857389E+00 + Determinant of Hessian: 0.1998203981E+08 + Ellipticity of electron density: 2.926755 + eta index: 2.319464 + + ---------------- CP 181, Type (3,-3) ---------------- + Corresponding nucleus: 56(H ) + Position (Bohr): 2.449718811725 1.011446557901 3.619578950612 + Position (Angstrom): 1.296335368286 0.535234468488 1.915398693728 + Density of all electrons: 0.3607457621E+00 + Density of Alpha electrons: 0.1803728811E+00 + Density of Beta electrons: 0.1803728811E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3803605343E-01 + G(r) in X,Y,Z: 0.1158433865E-01 0.1304221835E-01 0.1340949643E-01 + Hamiltonian kinetic energy K(r): 0.2598104594E+01 + Potential energy density V(r): -0.2636140648E+01 + Energy density E(r) or H(r): -0.2598104594E+01 + Laplacian of electron density: -0.1024027416E+02 + Electron localization function (ELF): 0.9947736056E+00 + Localized orbital locator (LOL): 0.9324318690E+00 + Local information entropy: 0.8678788470E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3607457621E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2719088218E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2321300127E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1816470714E+00 + Wavefunction value for orbital 1 : -0.5481928818E-04 + Average local ionization energy (ALIE): 0.5815066499E+00 + Delta-g (under promolecular approximation): 0.2501105803E+00 + Delta-g (under Hirshfeld partition): 0.4406367777E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5711451376E+02 + ESP from electrons: -0.4212561332E+02 + Total ESP: 0.1498890045E+02 a.u. ( 0.4078687E+03 eV, 0.9405685E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2220446049E-15 -0.1318389842E-15 0.3122502257E-15 + Norm of gradient is: 0.4051981340E-15 + + Components of Laplacian in x/y/z are: + -0.3668081674E+01 -0.2750875376E+01 -0.3821317113E+01 + Total: -0.1024027416E+02 + + Hessian matrix: + -0.3668081674E+01 0.5203990235E+00 -0.1241552730E+00 + 0.5203990235E+00 -0.2750875376E+01 -0.2982565720E+00 + -0.1241552730E+00 -0.2982565720E+00 -0.3821317113E+01 + Eigenvalues of Hessian: -0.3909849436E+01 -0.3890096861E+01 -0.2440327865E+01 + Eigenvectors(columns) of Hessian: + 0.6857430994E+00 0.6084498207E+00 -0.3994311171E+00 + -0.4542592466E+00 -0.7100630942E-01 -0.8880352701E+00 + -0.5686870304E+00 0.7904093368E+00 0.2277018705E+00 + Determinant of Hessian: -0.3711663770E+02 + Ellipticity of electron density: 0.005078 + eta index: -1.602182 + diff --git a/tests/files/io/multiwfn/CPprop_fudged_nuclei.txt b/tests/files/io/multiwfn/CPprop_fudged_nuclei.txt new file mode 100644 index 00000000000..aef40074181 --- /dev/null +++ b/tests/files/io/multiwfn/CPprop_fudged_nuclei.txt @@ -0,0 +1,9841 @@ + ---------------- CP 1, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 15(H ) + Position (Bohr): 3.328238185574 -8.824659086690 1.198451115043 + Position (Angstrom): 1.761227800263 -4.669808482665 0.634193018462 + Density of all electrons: 0.2856727326E+00 + Density of Alpha electrons: 0.1428363663E+00 + Density of Beta electrons: 0.1428363663E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3874431741E-01 + G(r) in X,Y,Z: 0.1761861206E-01 0.9368014774E-02 0.1175769058E-01 + Hamiltonian kinetic energy K(r): 0.3128819912E+00 + Potential energy density V(r): -0.3516263086E+00 + Energy density E(r) or H(r): -0.3128819912E+00 + Laplacian of electron density: -0.1096550695E+01 + Electron localization function (ELF): 0.9882739682E+00 + Localized orbital locator (LOL): 0.9017952038E+00 + Local information entropy: 0.7114192190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2856727326E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1838794014E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2097327938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9178322468E-02 + Wavefunction value for orbital 1 : -0.5419773609E-05 + Average local ionization energy (ALIE): 0.4777745774E+00 + Delta-g (under promolecular approximation): 0.2958201645E+00 + Delta-g (under Hirshfeld partition): 0.5207619059E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3674556466E+02 + ESP from electrons: -0.3297844873E+02 + Total ESP: 0.3767115928E+01 a.u. ( 0.1025084E+03 eV, 0.2363903E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9367506770E-16 -0.1084202172E-15 -0.4224051664E-15 + Norm of gradient is: 0.4460449377E-15 + + Components of Laplacian in x/y/z are: + -0.6769205638E+00 -0.1328926626E+00 -0.2867374688E+00 + Total: -0.1096550695E+01 + + Hessian matrix: + -0.6769205638E+00 0.1660558986E+00 -0.1387591286E+00 + 0.1660558986E+00 -0.1328926626E+00 -0.5095870019E+00 + -0.1387591286E+00 -0.5095870019E+00 -0.2867374688E+00 + Eigenvalues of Hessian: -0.7271575214E+00 -0.7204818544E+00 0.3510886805E+00 + Eigenvectors(columns) of Hessian: + 0.5333089970E+00 -0.8204619590E+00 -0.2059701135E+00 + -0.6315831616E+00 -0.2242180567E+00 -0.7421785318E+00 + -0.5627470335E+00 -0.5258977438E+00 0.6377674649E+00 + Determinant of Hessian: 0.1839366937E+00 + Ellipticity of electron density: 0.009266 + eta index: 2.071151 + + ---------------- CP 2, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 42(H ) + Position (Bohr): -5.133590271087 -7.675891380021 1.301510937359 + Position (Angstrom): -2.716578981573 -4.061906791674 0.688729927791 + Density of all electrons: 0.2747460169E+00 + Density of Alpha electrons: 0.1373730084E+00 + Density of Beta electrons: 0.1373730084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4785295584E-01 + G(r) in X,Y,Z: 0.1176714276E-01 0.1461981337E-01 0.2146599972E-01 + Hamiltonian kinetic energy K(r): 0.2932233236E+00 + Potential energy density V(r): -0.3410762794E+00 + Energy density E(r) or H(r): -0.2932233236E+00 + Laplacian of electron density: -0.9814814710E+00 + Electron localization function (ELF): 0.9798056242E+00 + Localized orbital locator (LOL): 0.8744821592E+00 + Local information entropy: 0.6880903546E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2747460169E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1842984939E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8573500542E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8375196898E-02 + Wavefunction value for orbital 1 : 0.3141401178E-05 + Average local ionization energy (ALIE): 0.4131608377E+00 + Delta-g (under promolecular approximation): 0.2749058296E+00 + Delta-g (under Hirshfeld partition): 0.4836348583E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3551694678E+02 + ESP from electrons: -0.3186441226E+02 + Total ESP: 0.3652534524E+01 a.u. ( 0.9939052E+02 eV, 0.2292002E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1032160468E-15 0.5898059818E-16 -0.4857225733E-16 + Norm of gradient is: 0.1284193423E-15 + + Components of Laplacian in x/y/z are: + -0.1531452517E+00 -0.2452667235E+00 -0.5830694958E+00 + Total: -0.9814814710E+00 + + Hessian matrix: + -0.1531452517E+00 0.4640493309E+00 0.2005985304E+00 + 0.4640493309E+00 -0.2452667235E+00 0.1810784528E+00 + 0.2005985304E+00 0.1810784528E+00 -0.5830694958E+00 + Eigenvalues of Hessian: -0.6655817849E+00 -0.6616490432E+00 0.3457493571E+00 + Eigenvectors(columns) of Hessian: + 0.6896641888E+00 -0.1331810111E+00 -0.7117767381E+00 + -0.7166234036E+00 -0.2666865079E+00 -0.6444603975E+00 + -0.1039913653E+00 0.9545371259E+00 -0.2793647637E+00 + Determinant of Hessian: 0.1522616382E+00 + Ellipticity of electron density: 0.005944 + eta index: 1.925041 + + ---------------- CP 3, Type (3,-1) ---------------- + Connected atoms: 38(N ) -- 43(H ) + Position (Bohr): -4.004109097907 -6.372830301301 5.557495690436 + Position (Angstrom): -2.118883284582 -3.372356564400 2.940900069070 + Density of all electrons: 0.1033480214E-01 + Density of Alpha electrons: 0.5167401070E-02 + Density of Beta electrons: 0.5167401070E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6446373131E-02 + G(r) in X,Y,Z: 0.2888321020E-03 0.6494549893E-03 0.5508086040E-02 + Hamiltonian kinetic energy K(r): -0.5408670136E-03 + Potential energy density V(r): -0.5905506118E-02 + Energy density E(r) or H(r): 0.5408670136E-03 + Laplacian of electron density: 0.2794896058E-01 + Electron localization function (ELF): 0.4539328770E-01 + Localized orbital locator (LOL): 0.1792528747E+00 + Local information entropy: 0.3816627114E-03 + Reduced density gradient (RDG): 0.5330204094E-15 + Reduced density gradient with promolecular approximation: 0.1555286893E+00 + Sign(lambda2)*rho: -0.1033480214E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1518600925E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5524034934E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2377241639E-03 + Wavefunction value for orbital 1 : 0.5483321629E-05 + Average local ionization energy (ALIE): 0.3250503679E+00 + Delta-g (under promolecular approximation): 0.2279173631E-01 + Delta-g (under Hirshfeld partition): 0.2090236623E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3339826278E+02 + ESP from electrons: -0.3065966155E+02 + Total ESP: 0.2738601225E+01 a.u. ( 0.7452113E+02 eV, 0.1718500E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1138412281E-17 -0.7264154556E-17 0.2168404345E-17 + Norm of gradient is: 0.7665892077E-17 + + Components of Laplacian in x/y/z are: + -0.9186751224E-02 -0.4979927554E-02 0.4211563936E-01 + Total: 0.2794896058E-01 + + Hessian matrix: + -0.9186751224E-02 0.8064533909E-03 0.2886359508E-02 + 0.8064533909E-03 -0.4979927554E-02 0.1131038464E-01 + 0.2886359508E-02 0.1131038464E-01 0.4211563936E-01 + Eigenvalues of Hessian: -0.9364214254E-02 -0.7543704724E-02 0.4485687956E-01 + Eigenvectors(columns) of Hessian: + 0.9952659642E+00 0.7991972099E-01 0.5530369449E-01 + -0.9028929713E-01 0.9708955246E+00 0.2218326469E+00 + -0.3596530622E-01 -0.2257758149E+00 0.9735151659E+00 + Determinant of Hessian: 0.3168728876E-05 + Ellipticity of electron density: 0.241328 + eta index: 0.208758 + + ---------------- CP 4, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 16(H ) + Position (Bohr): 5.596657450891 -9.444661194561 -2.020732567974 + Position (Angstrom): 2.961623580242 -4.997899468861 -1.069325624301 + Density of all electrons: 0.2843463277E+00 + Density of Alpha electrons: 0.1421731638E+00 + Density of Beta electrons: 0.1421731638E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3865975623E-01 + G(r) in X,Y,Z: 0.1574811438E-01 0.5084065755E-02 0.1782757610E-01 + Hamiltonian kinetic energy K(r): 0.3092372277E+00 + Potential energy density V(r): -0.3478969839E+00 + Energy density E(r) or H(r): -0.3092372277E+00 + Laplacian of electron density: -0.1082309886E+01 + Electron localization function (ELF): 0.9881441171E+00 + Localized orbital locator (LOL): 0.9013006755E+00 + Local information entropy: 0.7085954978E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843463277E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833394949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7233597466E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7715597534E-02 + Wavefunction value for orbital 1 : -0.1816217042E-05 + Average local ionization energy (ALIE): 0.4827899356E+00 + Delta-g (under promolecular approximation): 0.2912531567E+00 + Delta-g (under Hirshfeld partition): 0.5159919737E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3436292615E+02 + ESP from electrons: -0.3094810562E+02 + Total ESP: 0.3414820523E+01 a.u. ( 0.9292199E+02 eV, 0.2142834E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2558717127E-15 -0.5225854471E-16 -0.2602085214E-16 + Norm of gradient is: 0.2624468967E-15 + + Components of Laplacian in x/y/z are: + -0.5730281042E+00 0.1716102372E+00 -0.6808920188E+00 + Total: -0.1082309886E+01 + + Hessian matrix: + -0.5730281042E+00 -0.3604666487E+00 -0.7458787382E-01 + -0.3604666487E+00 0.1716102372E+00 0.1861749501E+00 + -0.7458787382E-01 0.1861749501E+00 -0.6808920188E+00 + Eigenvalues of Hessian: -0.7200966222E+00 -0.7185115950E+00 0.3562983315E+00 + Eigenvectors(columns) of Hessian: + -0.4178614949E+00 -0.8305280626E+00 -0.3682592949E+00 + -0.3444402953E+00 -0.2302589542E+00 0.9101327908E+00 + 0.8406858236E+00 -0.5071527888E+00 0.1898509803E+00 + Determinant of Hessian: 0.1843479631E+00 + Ellipticity of electron density: 0.002206 + eta index: 2.021050 + + ---------------- CP 5, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 43(H ) + Position (Bohr): -4.154466897405 -6.859802310655 2.972489809519 + Position (Angstrom): -2.198449205558 -3.630051054099 1.572973866839 + Density of all electrons: 0.2786882076E+00 + Density of Alpha electrons: 0.1393441038E+00 + Density of Beta electrons: 0.1393441038E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4248126587E-01 + G(r) in X,Y,Z: 0.1993891841E-01 0.1962342041E-01 0.2918927049E-02 + Hamiltonian kinetic energy K(r): 0.3012339707E+00 + Potential energy density V(r): -0.3437152366E+00 + Energy density E(r) or H(r): -0.3012339707E+00 + Laplacian of electron density: -0.1035010819E+01 + Electron localization function (ELF): 0.9847457462E+00 + Localized orbital locator (LOL): 0.8893381038E+00 + Local information entropy: 0.6965248843E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2786882076E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1810536369E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2188576961E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9629891484E-02 + Wavefunction value for orbital 1 : 0.3789989636E-05 + Average local ionization energy (ALIE): 0.3970339861E+00 + Delta-g (under promolecular approximation): 0.2921669923E+00 + Delta-g (under Hirshfeld partition): 0.5096681957E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781201553E+02 + ESP from electrons: -0.3397879428E+02 + Total ESP: 0.3833221253E+01 a.u. ( 0.1043073E+03 eV, 0.2405385E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.1561251128E-15 0.2255140519E-16 + Norm of gradient is: 0.1615157050E-15 + + Components of Laplacian in x/y/z are: + -0.6842658758E+00 -0.6857154246E+00 0.3349704811E+00 + Total: -0.1035010819E+01 + + Hessian matrix: + -0.6842658758E+00 0.6402734790E-03 0.5457934091E-01 + 0.6402734790E-03 -0.6857154246E+00 -0.6451668362E-02 + 0.5457934091E-01 -0.6451668362E-02 0.3349704811E+00 + Eigenvalues of Hessian: -0.6876821362E+00 -0.6852536324E+00 0.3379249493E+00 + Eigenvectors(columns) of Hessian: + 0.8892694766E+00 -0.4542658488E+00 0.5331356793E-01 + -0.4546062323E+00 -0.8906705244E+00 -0.6260236727E-02 + -0.5032863526E-01 0.1866964281E-01 0.9985581971E+00 + Determinant of Hessian: 0.1592426318E+00 + Ellipticity of electron density: 0.003544 + eta index: 2.035014 + + ---------------- CP 6, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 44(H ) + Position (Bohr): -3.108630797896 -7.257157771279 1.196138214850 + Position (Angstrom): -1.645016575358 -3.840322508489 0.632969084389 + Density of all electrons: 0.2751834997E+00 + Density of Alpha electrons: 0.1375917498E+00 + Density of Beta electrons: 0.1375917498E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4906718817E-01 + G(r) in X,Y,Z: 0.7473835394E-02 0.2095785791E-01 0.2063549487E-01 + Hamiltonian kinetic energy K(r): 0.2930226783E+00 + Potential energy density V(r): -0.3420898665E+00 + Energy density E(r) or H(r): -0.2930226783E+00 + Laplacian of electron density: -0.9758219606E+00 + Electron localization function (ELF): 0.9788998378E+00 + Localized orbital locator (LOL): 0.8720021119E+00 + Local information entropy: 0.6890273782E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2751834997E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1847151657E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2462258604E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9724880742E-02 + Wavefunction value for orbital 1 : -0.7234678055E-05 + Average local ionization energy (ALIE): 0.4113467804E+00 + Delta-g (under promolecular approximation): 0.2720142412E+00 + Delta-g (under Hirshfeld partition): 0.4811617082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3909728878E+02 + ESP from electrons: -0.3499356871E+02 + Total ESP: 0.4103720066E+01 a.u. ( 0.1116679E+03 eV, 0.2575125E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1257674520E-15 0.2185751580E-15 -0.2255140519E-16 + Norm of gradient is: 0.2531819850E-15 + + Components of Laplacian in x/y/z are: + 0.1141523393E+00 -0.5606734805E+00 -0.5293008193E+00 + Total: -0.9758219606E+00 + + Hessian matrix: + 0.1141523393E+00 -0.2825601813E+00 -0.3202887443E+00 + -0.2825601813E+00 -0.5606734805E+00 0.1166893377E+00 + -0.3202887443E+00 0.1166893377E+00 -0.5293008193E+00 + Eigenvalues of Hessian: -0.6633962489E+00 -0.6615486079E+00 0.3491228962E+00 + Eigenvectors(columns) of Hessian: + 0.2908469209E+00 0.3843734736E+00 0.8761649967E+00 + 0.9478765140E+00 0.8808412235E-02 -0.3185161317E+00 + -0.1301467744E+00 0.9231356589E+00 -0.3617766886E+00 + Determinant of Hessian: 0.1532191692E+00 + Ellipticity of electron density: 0.002793 + eta index: 1.900180 + + ---------------- CP 7, Type (3,-1) ---------------- + Connected atoms: 4(C ) -- 5(C ) + Position (Bohr): 4.352958892082 -8.072837928737 -0.692906387601 + Position (Angstrom): 2.303486645687 -4.271961859201 -0.366670269608 + Density of all electrons: 0.2983308943E+00 + Density of Alpha electrons: 0.1491654471E+00 + Density of Beta electrons: 0.1491654471E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9373770798E-01 + G(r) in X,Y,Z: 0.3730162332E-01 0.3660113126E-01 0.1983495340E-01 + Hamiltonian kinetic energy K(r): 0.2752462400E+00 + Potential energy density V(r): -0.3689839480E+00 + Energy density E(r) or H(r): -0.2752462400E+00 + Laplacian of electron density: -0.7260341281E+00 + Electron localization function (ELF): 0.9433176310E+00 + Localized orbital locator (LOL): 0.8031463826E+00 + Local information entropy: 0.7382557803E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2983308943E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2134780083E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2136190663E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6281514186E-02 + Wavefunction value for orbital 1 : 0.1533466116E-05 + Average local ionization energy (ALIE): 0.5419385980E+00 + Delta-g (under promolecular approximation): 0.3825454602E+00 + Delta-g (under Hirshfeld partition): 0.5414985050E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061079464E+02 + ESP from electrons: -0.3669990752E+02 + Total ESP: 0.3910887121E+01 a.u. ( 0.1064207E+03 eV, 0.2454121E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.6938893904E-17 0.2541369892E-15 + Norm of gradient is: 0.2542317005E-15 + + Components of Laplacian in x/y/z are: + -0.2193313769E+00 -0.5606305249E+00 0.5392777369E-01 + Total: -0.7260341281E+00 + + Hessian matrix: + -0.2193313769E+00 -0.6577344523E-01 -0.3987251049E+00 + -0.6577344523E-01 -0.5606305249E+00 0.1258253460E+00 + -0.3987251049E+00 0.1258253460E+00 0.5392777369E-01 + Eigenvalues of Hessian: -0.5866657186E+00 -0.4996332408E+00 0.3602648313E+00 + Eigenvectors(columns) of Hessian: + 0.1013152100E+00 -0.8140794004E+00 -0.5718478451E+00 + -0.9623846519E+00 -0.2258534832E+00 0.1510165087E+00 + 0.2520932565E+00 -0.5350373201E+00 0.8063399135E+00 + Determinant of Hessian: 0.1055999967E+00 + Ellipticity of electron density: 0.174193 + eta index: 1.628429 + + ---------------- CP 8, Type (3,-1) ---------------- + Connected atoms: 37(C ) -- 38(N ) + Position (Bohr): -3.749444125887 -4.494626063602 8.038039154076 + Position (Angstrom): -1.984120384973 -2.378453684389 4.253547140683 + Density of all electrons: 0.4634953507E+00 + Density of Alpha electrons: 0.2317476754E+00 + Density of Beta electrons: 0.2317476754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9182356024E+00 + G(r) in X,Y,Z: 0.2263289937E+00 0.4533642282E+00 0.2385423806E+00 + Hamiltonian kinetic energy K(r): 0.8623755705E+00 + Potential energy density V(r): -0.1780611173E+01 + Energy density E(r) or H(r): -0.8623755705E+00 + Laplacian of electron density: 0.2234401278E+00 + Electron localization function (ELF): 0.4296861306E+00 + Localized orbital locator (LOL): 0.4646702167E+00 + Local information entropy: 0.1072984984E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.4634953507E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4172421438E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2776408300E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1788211528E-02 + Wavefunction value for orbital 1 : 0.2093866034E-03 + Average local ionization energy (ALIE): 0.1192485092E+01 + Delta-g (under promolecular approximation): 0.4947196530E+00 + Delta-g (under Hirshfeld partition): 0.7351368548E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4078026939E+02 + ESP from electrons: -0.3580836900E+02 + Total ESP: 0.4971900390E+01 a.u. ( 0.1352923E+03 eV, 0.3119917E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.7771561172E-15 -0.2983724379E-15 + Norm of gradient is: 0.8343136282E-15 + + Components of Laplacian in x/y/z are: + -0.9384778646E+00 0.1982050878E+01 -0.8201328859E+00 + Total: 0.2234401278E+00 + + Hessian matrix: + -0.9384778646E+00 0.2195325954E+00 -0.4047600916E-01 + 0.2195325954E+00 0.1982050878E+01 -0.5882354085E+00 + -0.4047600916E-01 -0.5882354085E+00 -0.8201328859E+00 + Eigenvalues of Hessian: -0.9555714521E+00 -0.9378188173E+00 0.2116830397E+01 + Eigenvectors(columns) of Hessian: + -0.9749652544E+00 0.2100813490E+00 -0.7285999954E-01 + 0.1113954229E+00 0.1778811160E+00 -0.9777266327E+00 + 0.1924417119E+00 0.9613657657E+00 0.1968300082E+00 + Determinant of Hessian: 0.1897003676E+01 + Ellipticity of electron density: 0.018930 + eta index: 0.451416 + + ---------------- CP 9, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 44(H ) + Position (Bohr): -0.343963519486 -6.502020584386 1.108261991557 + Position (Angstrom): -0.182017655894 -3.440721118079 0.586466989642 + Density of all electrons: 0.4870920175E-02 + Density of Alpha electrons: 0.2435460087E-02 + Density of Beta electrons: 0.2435460087E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3541067351E-02 + G(r) in X,Y,Z: 0.2681226956E-02 0.6200809137E-03 0.2397594812E-03 + Hamiltonian kinetic energy K(r): -0.1362935330E-02 + Potential energy density V(r): -0.2178132021E-02 + Energy density E(r) or H(r): 0.1362935330E-02 + Laplacian of electron density: 0.1961601073E-01 + Electron localization function (ELF): 0.1264530362E-01 + Localized orbital locator (LOL): 0.1019217630E+00 + Local information entropy: 0.1931579857E-03 + Reduced density gradient (RDG): 0.1458027792E-14 + Reduced density gradient with promolecular approximation: 0.1344202296E+00 + Sign(lambda2)*rho: -0.4870920175E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1084276487E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2354395476E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2363436410E-03 + Wavefunction value for orbital 1 : -0.6795098499E-05 + Average local ionization energy (ALIE): 0.3943938110E+00 + Delta-g (under promolecular approximation): 0.1526062390E-01 + Delta-g (under Hirshfeld partition): 0.9378151869E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3987198026E+02 + ESP from electrons: -0.3588656125E+02 + Total ESP: 0.3985419013E+01 a.u. ( 0.1084488E+03 eV, 0.2500890E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-17 -0.1734723476E-17 -0.2236166981E-17 + Norm of gradient is: 0.7094188110E-17 + + Components of Laplacian in x/y/z are: + 0.2070642940E-01 0.1315228328E-02 -0.2405647004E-02 + Total: 0.1961601073E-01 + + Hessian matrix: + 0.2070642940E-01 0.1038995827E-01 0.1535351456E-02 + 0.1038995827E-01 0.1315228328E-02 0.1848560165E-02 + 0.1535351456E-02 0.1848560165E-02 -0.2405647004E-02 + Eigenvalues of Hessian: -0.4010939613E-02 -0.1760775767E-02 0.2538772611E-01 + Eigenvectors(columns) of Hessian: + -0.2785542673E+00 -0.2973370935E+00 -0.9132350042E+00 + 0.7511168996E+00 0.5251281252E+00 -0.4000798112E+00 + -0.5985239539E+00 0.7973901837E+00 -0.7705823565E-01 + Determinant of Hessian: 0.1792973952E-06 + Ellipticity of electron density: 1.277939 + eta index: 0.157987 + + ---------------- CP 10, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 4(C ) + Position (Bohr): 3.128603204990 -6.672778436249 0.549971913671 + Position (Angstrom): 1.655585518039 -3.531082281868 0.291032603351 + Density of all electrons: 0.3176730632E+00 + Density of Alpha electrons: 0.1588365316E+00 + Density of Beta electrons: 0.1588365316E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1048007409E+00 + G(r) in X,Y,Z: 0.4929222604E-01 0.1043262244E-01 0.4507589237E-01 + Hamiltonian kinetic energy K(r): 0.3106112960E+00 + Potential energy density V(r): -0.4154120369E+00 + Energy density E(r) or H(r): -0.3106112960E+00 + Laplacian of electron density: -0.8232422207E+00 + Electron localization function (ELF): 0.9425806478E+00 + Localized orbital locator (LOL): 0.8020593644E+00 + Local information entropy: 0.7788898531E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3176730632E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2238403376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3537897269E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8864524493E-02 + Wavefunction value for orbital 1 : -0.1204506887E-05 + Average local ionization energy (ALIE): 0.5529073719E+00 + Delta-g (under promolecular approximation): 0.3968931279E+00 + Delta-g (under Hirshfeld partition): 0.5686920424E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4463628252E+02 + ESP from electrons: -0.3999634204E+02 + Total ESP: 0.4639940479E+01 a.u. ( 0.1262592E+03 eV, 0.2911609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1222980051E-15 0.4510281038E-16 0.8153200337E-16 + Norm of gradient is: 0.1537482784E-15 + + Components of Laplacian in x/y/z are: + -0.4433529591E+00 0.2177610731E+00 -0.5976503347E+00 + Total: -0.8232422207E+00 + + Hessian matrix: + -0.4433529591E+00 -0.3141589190E+00 -0.1440570134E-02 + -0.3141589190E+00 0.2177610731E+00 0.1388143474E+00 + -0.1440570134E-02 0.1388143474E+00 -0.5976503347E+00 + Eigenvalues of Hessian: -0.6468205546E+00 -0.5371892129E+00 0.3607675468E+00 + Eigenvectors(columns) of Hessian: + 0.4587015044E+00 0.8120373333E+00 0.3608161570E+00 + 0.3009156496E+00 0.2401086293E+00 -0.9229288261E+00 + -0.8360877357E+00 0.5319240692E+00 -0.1342165522E+00 + Determinant of Hessian: 0.1253541046E+00 + Ellipticity of electron density: 0.204083 + eta index: 1.792901 + + ---------------- CP 11, Type (3,-1) ---------------- + Connected atoms: 39(C ) -- 40(C ) + Position (Bohr): -4.501417858848 -5.565536059643 1.185475056723 + Position (Angstrom): -2.382047747654 -2.945154849222 0.627326384112 + Density of all electrons: 0.2468172199E+00 + Density of Alpha electrons: 0.1234086100E+00 + Density of Beta electrons: 0.1234086100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5652148464E-01 + G(r) in X,Y,Z: 0.2370928515E-01 0.8483702401E-02 0.2432849709E-01 + Hamiltonian kinetic energy K(r): 0.1972497731E+00 + Potential energy density V(r): -0.2537712577E+00 + Energy density E(r) or H(r): -0.1972497731E+00 + Laplacian of electron density: -0.5629131538E+00 + Electron localization function (ELF): 0.9605210460E+00 + Localized orbital locator (LOL): 0.8314629308E+00 + Local information entropy: 0.6277302428E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2468172199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1756122741E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2208675984E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6173905214E-02 + Wavefunction value for orbital 1 : -0.1667266286E-05 + Average local ionization energy (ALIE): 0.4324294965E+00 + Delta-g (under promolecular approximation): 0.3210307929E+00 + Delta-g (under Hirshfeld partition): 0.4669215636E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4190147563E+02 + ESP from electrons: -0.3772089345E+02 + Total ESP: 0.4180582186E+01 a.u. ( 0.1137594E+03 eV, 0.2623357E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2255140519E-16 0.6245004514E-16 -0.8326672685E-16 + Norm of gradient is: 0.1064984592E-15 + + Components of Laplacian in x/y/z are: + -0.4221913733E+00 0.2106078640E+00 -0.3513296444E+00 + Total: -0.5629131538E+00 + + Hessian matrix: + -0.4221913733E+00 -0.1458019011E+00 0.4596629872E-01 + -0.1458019011E+00 0.2106078640E+00 -0.2409938512E+00 + 0.4596629872E-01 -0.2409938512E+00 -0.3513296444E+00 + Eigenvalues of Hessian: -0.4565315753E+00 -0.4371519920E+00 0.3307704135E+00 + Eigenvectors(columns) of Hessian: + -0.8907651098E+00 -0.4086948203E+00 -0.1987613216E+00 + -0.3135214492E+00 0.2360108804E+00 0.9197843036E+00 + -0.3290012462E+00 0.8816277039E+00 -0.3383648502E+00 + Determinant of Hessian: 0.6601307115E-01 + Ellipticity of electron density: 0.044331 + eta index: 1.380207 + + ---------------- CP 12, Type (3,-1) ---------------- + Connected atoms: 5(C ) -- 6(C ) + Position (Bohr): 5.367569600470 -7.280437796148 -2.556426882277 + Position (Angstrom): 2.840395510504 -3.852641767118 -1.352802847441 + Density of all electrons: 0.3238239820E+00 + Density of Alpha electrons: 0.1619119910E+00 + Density of Beta electrons: 0.1619119910E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1111174314E+00 + G(r) in X,Y,Z: 0.5642404831E-01 0.2002554000E-01 0.3466784312E-01 + Hamiltonian kinetic energy K(r): 0.3238704911E+00 + Potential energy density V(r): -0.4349879225E+00 + Energy density E(r) or H(r): -0.3238704911E+00 + Laplacian of electron density: -0.8510122385E+00 + Electron localization function (ELF): 0.9396372646E+00 + Localized orbital locator (LOL): 0.7978081202E+00 + Local information entropy: 0.7917210129E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3238239820E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299937746E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1551795222E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7204775650E-02 + Wavefunction value for orbital 1 : -0.2573934074E-06 + Average local ionization energy (ALIE): 0.5632936193E+00 + Delta-g (under promolecular approximation): 0.4075001561E+00 + Delta-g (under Hirshfeld partition): 0.5755957690E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4120453761E+02 + ESP from electrons: -0.3719396528E+02 + Total ESP: 0.4010572324E+01 a.u. ( 0.1091332E+03 eV, 0.2516674E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3191891196E-15 0.1387778781E-16 -0.1075528555E-15 + Norm of gradient is: 0.3371081485E-15 + + Components of Laplacian in x/y/z are: + -0.5448509910E+00 -0.5306858660E-01 -0.2530926609E+00 + Total: -0.8510122385E+00 + + Hessian matrix: + -0.5448509910E+00 0.1707568677E+00 -0.7085094373E-01 + 0.1707568677E+00 -0.5306858660E-01 -0.4589723658E+00 + -0.7085094373E-01 -0.4589723658E+00 -0.2530926609E+00 + Eigenvalues of Hessian: -0.6567428091E+00 -0.5461448164E+00 0.3518753869E+00 + Eigenvectors(columns) of Hessian: + 0.5440457784E+00 -0.8161620812E+00 -0.1946629094E+00 + -0.5999019763E+00 -0.2161598215E+00 -0.7703197715E+00 + -0.5866274881E+00 -0.5358678837E+00 0.6072180838E+00 + Determinant of Hessian: 0.1262094959E+00 + Ellipticity of electron density: 0.202507 + eta index: 1.866407 + + ---------------- CP 13, Type (3,+1) ---------------- + Position (Bohr): -3.734895901188 -4.289536527751 4.409206191975 + Position (Angstrom): -1.976421796003 -2.269924975822 2.333251434966 + Density of all electrons: 0.3329167115E-02 + Density of Alpha electrons: 0.1664583558E-02 + Density of Beta electrons: 0.1664583558E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2798525142E-02 + G(r) in X,Y,Z: 0.1675893139E-03 0.1363471653E-02 0.1267464175E-02 + Hamiltonian kinetic energy K(r): -0.1004657723E-02 + Potential energy density V(r): -0.1793867419E-02 + Energy density E(r) or H(r): 0.1004657723E-02 + Laplacian of electron density: 0.1521273146E-01 + Electron localization function (ELF): 0.5725396187E-02 + Localized orbital locator (LOL): 0.7076587067E-01 + Local information entropy: 0.1366096464E-03 + Reduced density gradient (RDG): 0.1338138747E-14 + Reduced density gradient with promolecular approximation: 0.2218923028E+00 + Sign(lambda2)*rho: 0.3329167115E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8783827490E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4991118326E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1682176530E-03 + Wavefunction value for orbital 1 : -0.5618400530E-04 + Average local ionization energy (ALIE): 0.3945833512E+00 + Delta-g (under promolecular approximation): 0.1154712964E-01 + Delta-g (under Hirshfeld partition): 0.6392398679E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3879345934E+02 + ESP from electrons: -0.3528388601E+02 + Total ESP: 0.3509573323E+01 a.u. ( 0.9550035E+02 eV, 0.2202292E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4065758147E-19 0.3252606517E-18 0.4065758147E-17 + Norm of gradient is: 0.4078950458E-17 + + Components of Laplacian in x/y/z are: + -0.1758923984E-02 0.9004212842E-02 0.7967442605E-02 + Total: 0.1521273146E-01 + + Hessian matrix: + -0.1758923984E-02 0.2061270380E-02 -0.1705210555E-03 + 0.2061270380E-02 0.9004212842E-02 0.7366869878E-03 + -0.1705210555E-03 0.7366869878E-03 0.7967442605E-02 + Eigenvalues of Hessian: -0.2149209592E-02 0.7692677771E-02 0.9669263283E-02 + Eigenvectors(columns) of Hessian: + 0.9825522821E+00 0.9681635818E-01 0.1588005219E+00 + -0.1835628227E+00 0.3674126464E+00 0.9117634767E+00 + 0.2992829933E-01 -0.9250051568E+00 0.3787740182E+00 + Determinant of Hessian: -0.1598636399E-06 + Ellipticity of electron density: -1.279384 + eta index: 0.222272 + + ---------------- CP 14, Type (3,+1) ---------------- + Position (Bohr): -0.939057019953 -5.293477202864 1.495099049371 + Position (Angstrom): -0.496927574697 -2.801187502190 0.791172344970 + Density of all electrons: 0.3489729167E-02 + Density of Alpha electrons: 0.1744864584E-02 + Density of Beta electrons: 0.1744864584E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2827136039E-02 + G(r) in X,Y,Z: 0.1601074149E-02 0.1057385874E-02 0.1686760168E-03 + Hamiltonian kinetic energy K(r): -0.1170817927E-02 + Potential energy density V(r): -0.1656318112E-02 + Energy density E(r) or H(r): 0.1170817927E-02 + Laplacian of electron density: 0.1599181586E-01 + Electron localization function (ELF): 0.6558805682E-02 + Localized orbital locator (LOL): 0.7539314536E-01 + Local information entropy: 0.1426026239E-03 + Reduced density gradient (RDG): 0.9343261434E-15 + Reduced density gradient with promolecular approximation: 0.1743632989E+00 + Sign(lambda2)*rho: 0.3489729167E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8583736849E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1505355412E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2280563712E-03 + Wavefunction value for orbital 1 : 0.1120588394E-04 + Average local ionization energy (ALIE): 0.3971643980E+00 + Delta-g (under promolecular approximation): 0.1196817600E-01 + Delta-g (under Hirshfeld partition): 0.6652763064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4282170102E+02 + ESP from electrons: -0.3826247505E+02 + Total ESP: 0.4559225965E+01 a.u. ( 0.1240628E+03 eV, 0.2860960E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9215718466E-18 0.2913793339E-17 -0.5421010862E-19 + Norm of gradient is: 0.3056538078E-17 + + Components of Laplacian in x/y/z are: + 0.1153153850E-01 0.6122100066E-02 -0.1661822701E-02 + Total: 0.1599181586E-01 + + Hessian matrix: + 0.1153153850E-01 0.8320066445E-03 0.2027906240E-02 + 0.8320066445E-03 0.6122100066E-02 0.9450246680E-03 + 0.2027906240E-02 0.9450246680E-03 -0.1661822701E-02 + Eigenvalues of Hessian: -0.2047645598E-02 0.6044026826E-02 0.1199543464E-01 + Eigenvectors(columns) of Hessian: + -0.1409964243E+00 -0.1761760590E+00 -0.9742083989E+00 + -0.9957829509E-01 0.9815721634E+00 -0.1630958345E+00 + 0.9849894271E+00 0.7401408194E-01 -0.1559414768E+00 + Determinant of Hessian: -0.1484557980E-06 + Ellipticity of electron density: -1.338788 + eta index: 0.170702 + + ---------------- CP 15, Type (3,-1) ---------------- + Connected atoms: 3(C ) -- 14(H ) + Position (Bohr): 1.883996603312 -5.218800822774 1.813565850319 + Position (Angstrom): 0.996968067891 -2.761670463654 0.959697718461 + Density of all electrons: 0.2885011587E+00 + Density of Alpha electrons: 0.1442505794E+00 + Density of Beta electrons: 0.1442505794E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3225761504E-01 + G(r) in X,Y,Z: 0.1127768553E-01 0.1387757274E-01 0.7102356774E-02 + Hamiltonian kinetic energy K(r): 0.3187402223E+00 + Potential energy density V(r): -0.3509978374E+00 + Energy density E(r) or H(r): -0.3187402223E+00 + Laplacian of electron density: -0.1145930429E+01 + Electron localization function (ELF): 0.9921030124E+00 + Localized orbital locator (LOL): 0.9181131893E+00 + Local information entropy: 0.7174330832E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2885011587E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1793932479E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2569016842E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1562192762E-01 + Wavefunction value for orbital 1 : 0.1435408857E-04 + Average local ionization energy (ALIE): 0.4586991815E+00 + Delta-g (under promolecular approximation): 0.3111673862E+00 + Delta-g (under Hirshfeld partition): 0.5430826329E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4573447399E+02 + ESP from electrons: -0.4037248823E+02 + Total ESP: 0.5361985760E+01 a.u. ( 0.1459071E+03 eV, 0.3364700E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5052382124E-16 0.1908195824E-15 -0.1066854938E-15 + Norm of gradient is: 0.2243804004E-15 + + Components of Laplacian in x/y/z are: + -0.3915712435E+00 -0.7200524525E+00 -0.3430673311E-01 + Total: -0.1145930429E+01 + + Hessian matrix: + -0.3915712435E+00 -0.1132120573E+00 -0.5002367750E+00 + -0.1132120573E+00 -0.7200524525E+00 0.1667023763E+00 + -0.5002367750E+00 0.1667023763E+00 -0.3430673311E-01 + Eigenvalues of Hessian: -0.7585926145E+00 -0.7433003500E+00 0.3559625353E+00 + Eigenvectors(columns) of Hessian: + 0.8543702186E-01 -0.8201407344E+00 -0.5657470204E+00 + -0.9564410052E+00 -0.2265968556E+00 0.1840501793E+00 + 0.2791435451E+00 -0.5253789497E+00 0.8037759890E+00 + Determinant of Hessian: 0.2007138026E+00 + Ellipticity of electron density: 0.020573 + eta index: 2.131102 + + ---------------- CP 16, Type (3,+1) ---------------- + Position (Bohr): 4.121202840862 -5.872480766535 -1.285634343594 + Position (Angstrom): 2.180846624893 -3.107582993117 -0.680328396184 + Density of all electrons: 0.2248463590E-01 + Density of Alpha electrons: 0.1124231795E-01 + Density of Beta electrons: 0.1124231795E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3571761072E-01 + G(r) in X,Y,Z: 0.7827645445E-02 0.1448802995E-01 0.1340193532E-01 + Hamiltonian kinetic energy K(r): -0.9905848418E-02 + Potential energy density V(r): -0.2581176230E-01 + Energy density E(r) or H(r): 0.9905848418E-02 + Laplacian of electron density: 0.1824938365E+00 + Electron localization function (ELF): 0.2030057227E-01 + Localized orbital locator (LOL): 0.1258657136E+00 + Local information entropy: 0.7670294572E-03 + Reduced density gradient (RDG): 0.9883769962E-15 + Reduced density gradient with promolecular approximation: 0.6285399005E-02 + Sign(lambda2)*rho: 0.2248463590E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5785916454E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4124805839E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1992490356E-02 + Wavefunction value for orbital 1 : 0.2019502492E-05 + Average local ionization energy (ALIE): 0.6763645115E+00 + Delta-g (under promolecular approximation): 0.9505610376E-01 + Delta-g (under Hirshfeld partition): 0.4658990474E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4408562529E+02 + ESP from electrons: -0.4001996819E+02 + Total ESP: 0.4065657100E+01 a.u. ( 0.1106322E+03 eV, 0.2551240E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1767249541E-16 -0.7372574773E-17 0.3382710778E-16 + Norm of gradient is: 0.3887087822E-16 + + Components of Laplacian in x/y/z are: + 0.2481467318E-01 0.8530069546E-01 0.7237846790E-01 + Total: 0.1824938365E+00 + + Hessian matrix: + 0.2481467318E-01 -0.2077842773E-01 -0.5778023874E-01 + -0.2077842773E-01 0.8530069546E-01 -0.1405666085E-01 + -0.5778023874E-01 -0.1405666085E-01 0.7237846790E-01 + Eigenvalues of Hessian: -0.1987028411E-01 0.9128382981E-01 0.1110802908E+00 + Eigenvectors(columns) of Hessian: + 0.8080600503E+00 -0.1959345993E+00 -0.5555615068E+00 + 0.2320192210E+00 0.9726952050E+00 -0.5578467538E-02 + 0.5414850286E+00 -0.1243932113E+00 0.8314567294E+00 + Determinant of Hessian: -0.2014813897E-03 + Ellipticity of electron density: -1.217676 + eta index: 0.178882 + + ---------------- CP 17, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 45(H ) + Position (Bohr): -5.976936654704 -3.837341452433 1.107270453530 + Position (Angstrom): -3.162858668680 -2.030633647081 0.585942290314 + Density of all electrons: 0.2789510629E+00 + Density of Alpha electrons: 0.1394755315E+00 + Density of Beta electrons: 0.1394755315E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4004326753E-01 + G(r) in X,Y,Z: 0.6400263793E-02 0.1545853051E-01 0.1818447322E-01 + Hamiltonian kinetic energy K(r): 0.2958685555E+00 + Potential energy density V(r): -0.3359118230E+00 + Energy density E(r) or H(r): -0.2958685555E+00 + Laplacian of electron density: -0.1023301152E+01 + Electron localization function (ELF): 0.9864649361E+00 + Localized orbital locator (LOL): 0.8951698229E+00 + Local information entropy: 0.6970865557E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789510629E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1781541332E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3108775932E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1132800203E-01 + Wavefunction value for orbital 1 : -0.7242203889E-05 + Average local ionization energy (ALIE): 0.4168877626E+00 + Delta-g (under promolecular approximation): 0.2799541546E+00 + Delta-g (under Hirshfeld partition): 0.5050904199E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4026228322E+02 + ESP from electrons: -0.3586978525E+02 + Total ESP: 0.4392497970E+01 a.u. ( 0.1195259E+03 eV, 0.2756336E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5551115123E-16 0.1387778781E-16 0.9107298249E-16 + Norm of gradient is: 0.1075563529E-15 + + Components of Laplacian in x/y/z are: + 0.1728728035E+00 -0.6142889781E+00 -0.5818849774E+00 + Total: -0.1023301152E+01 + + Hessian matrix: + 0.1728728035E+00 -0.2834591747E+00 -0.3012717288E+00 + -0.2834591747E+00 -0.6142889781E+00 0.8455770500E-01 + -0.3012717288E+00 0.8455770500E-01 -0.5818849774E+00 + Eigenvalues of Hessian: -0.7107908226E+00 -0.6798478798E+00 0.3673375505E+00 + Eigenvectors(columns) of Hessian: + 0.3981963494E+00 0.1498556749E+00 0.9049767643E+00 + 0.8329332919E+00 -0.4723526751E+00 -0.2882795200E+00 + 0.3842678735E+00 0.8685771279E+00 -0.3129088915E+00 + Determinant of Hessian: 0.1775083900E+00 + Ellipticity of electron density: 0.045515 + eta index: 1.934980 + + ---------------- CP 18, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 46(H ) + Position (Bohr): -4.819877246082 -4.233679076701 -0.644711051502 + Position (Angstrom): -2.550569197977 -2.240366485667 -0.341166396072 + Density of all electrons: 0.2839477501E+00 + Density of Alpha electrons: 0.1419738750E+00 + Density of Beta electrons: 0.1419738750E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3712729337E-01 + G(r) in X,Y,Z: 0.1653472786E-01 0.1701715458E-01 0.3575410932E-02 + Hamiltonian kinetic energy K(r): 0.3071793979E+00 + Potential energy density V(r): -0.3443066913E+00 + Energy density E(r) or H(r): -0.3071793979E+00 + Laplacian of electron density: -0.1080208418E+01 + Electron localization function (ELF): 0.9890043706E+00 + Localized orbital locator (LOL): 0.9046392995E+00 + Local information entropy: 0.7077465471E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2839477501E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1783280888E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681095135E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1333223440E-01 + Wavefunction value for orbital 1 : 0.4486802637E-05 + Average local ionization energy (ALIE): 0.4095047191E+00 + Delta-g (under promolecular approximation): 0.2932914128E+00 + Delta-g (under Hirshfeld partition): 0.5240260773E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4240627307E+02 + ESP from electrons: -0.3755047185E+02 + Total ESP: 0.4855801216E+01 a.u. ( 0.1321331E+03 eV, 0.3047064E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.1387778781E-15 0.5898059818E-16 + Norm of gradient is: 0.1541685167E-15 + + Components of Laplacian in x/y/z are: + -0.7225516008E+00 -0.7203274776E+00 0.3626706603E+00 + Total: -0.1080208418E+01 + + Hessian matrix: + -0.7225516008E+00 -0.1419347701E-01 0.1991327533E-01 + -0.1419347701E-01 -0.7203274776E+00 0.6190454981E-02 + 0.1991327533E-01 0.6190454981E-02 0.3626706603E+00 + Eigenvalues of Hessian: -0.7359998330E+00 -0.7072769747E+00 0.3630683896E+00 + Eigenvectors(columns) of Hessian: + -0.7377188757E+00 -0.6748608341E+00 0.1826787015E-01 + -0.6748895638E+00 0.7378984460E+00 0.5473571394E-02 + 0.1717373195E-01 0.8290837982E-02 0.9998181459E+00 + Determinant of Hessian: 0.1889973325E+00 + Ellipticity of electron density: 0.040610 + eta index: 2.027166 + + ---------------- CP 19, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 3(C ) + Position (Bohr): 2.810957809857 -4.811593131533 0.199803712856 + Position (Angstrom): 1.487494813786 -2.546185433345 0.105731571497 + Density of all electrons: 0.3406945830E+00 + Density of Alpha electrons: 0.1703472915E+00 + Density of Beta electrons: 0.1703472915E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3586834832E+00 + G(r) in X,Y,Z: 0.1142107441E+00 0.1247988548E+00 0.1196738843E+00 + Hamiltonian kinetic energy K(r): 0.5745913684E+00 + Potential energy density V(r): -0.9332748516E+00 + Energy density E(r) or H(r): -0.5745913684E+00 + Laplacian of electron density: -0.8636315406E+00 + Electron localization function (ELF): 0.6389543059E+00 + Localized orbital locator (LOL): 0.5708799161E+00 + Local information entropy: 0.8266990742E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3406945830E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3138620948E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1371790885E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1232504399E-01 + Wavefunction value for orbital 1 : 0.2906327602E-05 + Average local ionization energy (ALIE): 0.8448693132E+00 + Delta-g (under promolecular approximation): 0.3150246259E+00 + Delta-g (under Hirshfeld partition): 0.4435699098E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5159037310E+02 + ESP from electrons: -0.4490304452E+02 + Total ESP: 0.6687328577E+01 a.u. ( 0.1819715E+03 eV, 0.4196366E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2369632268E-14 -0.8923417560E-14 0.7573802696E-14 + Norm of gradient is: 0.1194173460E-13 + + Components of Laplacian in x/y/z are: + -0.6567593188E+00 0.3080660963E-01 -0.2376788315E+00 + Total: -0.8636315406E+00 + + Hessian matrix: + -0.6567593188E+00 0.1863252876E+00 -0.1176442753E+00 + 0.1863252876E+00 0.3080660963E-01 -0.5933567359E+00 + -0.1176442753E+00 -0.5933567359E+00 -0.2376788315E+00 + Eigenvalues of Hessian: -0.7294097572E+00 -0.6790691207E+00 0.5448473373E+00 + Eigenvectors(columns) of Hessian: + 0.5822889822E+00 -0.7929473590E+00 -0.1793711991E+00 + -0.5840881126E+00 -0.2545692942E+00 -0.7707370181E+00 + -0.5654914835E+00 -0.5535602590E+00 0.6113840215E+00 + Determinant of Hessian: 0.2698735883E+00 + Ellipticity of electron density: 0.074132 + eta index: 1.338742 + + ---------------- CP 20, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 17(H ) + Position (Bohr): 6.351018043761 -6.466874777748 -4.384955876810 + Position (Angstrom): 3.360814014792 -3.422122758148 -2.320418720823 + Density of all electrons: 0.2851595032E+00 + Density of Alpha electrons: 0.1425797516E+00 + Density of Beta electrons: 0.1425797516E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4198088841E-01 + G(r) in X,Y,Z: 0.1433322468E-01 0.1919667765E-01 0.8450986078E-02 + Hamiltonian kinetic energy K(r): 0.3107929080E+00 + Potential energy density V(r): -0.3527737964E+00 + Energy density E(r) or H(r): -0.3107929080E+00 + Laplacian of electron density: -0.1075248078E+01 + Electron localization function (ELF): 0.9861801590E+00 + Localized orbital locator (LOL): 0.8941740847E+00 + Local information entropy: 0.7103268941E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2851595032E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1852106259E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4946315019E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8497959600E-02 + Wavefunction value for orbital 1 : 0.1658642859E-06 + Average local ionization energy (ALIE): 0.4889517144E+00 + Delta-g (under promolecular approximation): 0.2885945320E+00 + Delta-g (under Hirshfeld partition): 0.5125522880E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3781374938E+02 + ESP from electrons: -0.3403246394E+02 + Total ESP: 0.3781285437E+01 a.u. ( 0.1028940E+03 eV, 0.2372794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2055647319E-15 -0.1020017404E-14 0.1179611964E-14 + Norm of gradient is: 0.1572951604E-14 + + Components of Laplacian in x/y/z are: + -0.3698855574E+00 -0.6971385379E+00 -0.8223983063E-02 + Total: -0.1075248078E+01 + + Hessian matrix: + -0.3698855574E+00 -0.8869092827E-01 -0.4935328113E+00 + -0.8869092827E-01 -0.6971385379E+00 0.1294368796E+00 + -0.4935328113E+00 0.1294368796E+00 -0.8223983063E-02 + Eigenvalues of Hessian: -0.7207545952E+00 -0.7143474509E+00 0.3598539677E+00 + Eigenvectors(columns) of Hessian: + 0.1028634259E+00 -0.8177335284E+00 -0.5663311683E+00 + -0.9637157937E+00 -0.2229172453E+00 0.1468324580E+00 + 0.2463148079E+00 -0.5306786017E+00 0.8109927479E+00 + Determinant of Hessian: 0.1852777273E+00 + Ellipticity of electron density: 0.008969 + eta index: 2.002909 + + ---------------- CP 21, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 41(O ) + Position (Bohr): -0.281972394674 -3.936941890781 1.704168854028 + Position (Angstrom): -0.149213365365 -2.083339929251 0.901807321083 + Density of all electrons: 0.6042412920E-02 + Density of Alpha electrons: 0.3021206460E-02 + Density of Beta electrons: 0.3021206460E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4892469231E-02 + G(r) in X,Y,Z: 0.3163297444E-02 0.1385750708E-02 0.3434210784E-03 + Hamiltonian kinetic energy K(r): -0.1160940987E-02 + Potential energy density V(r): -0.3731528244E-02 + Energy density E(r) or H(r): 0.1160940987E-02 + Laplacian of electron density: 0.2421364087E-01 + Electron localization function (ELF): 0.1359556026E-01 + Localized orbital locator (LOL): 0.1052581148E+00 + Local information entropy: 0.2348955780E-03 + Reduced density gradient (RDG): 0.2920959976E-15 + Reduced density gradient with promolecular approximation: 0.5511455535E+00 + Sign(lambda2)*rho: -0.6042412920E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1020981701E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2172974428E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4481893349E-03 + Wavefunction value for orbital 1 : 0.1259435668E-04 + Average local ionization energy (ALIE): 0.3833658805E+00 + Delta-g (under promolecular approximation): 0.1139963482E-01 + Delta-g (under Hirshfeld partition): 0.1030989912E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4712863131E+02 + ESP from electrons: -0.4141267255E+02 + Total ESP: 0.5715958759E+01 a.u. ( 0.1555391E+03 eV, 0.3586821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2168404345E-18 0.1301042607E-17 -0.1192622390E-17 + Norm of gradient is: 0.1778223778E-17 + + Components of Laplacian in x/y/z are: + 0.2221482577E-01 0.5460889117E-02 -0.3462074012E-02 + Total: 0.2421364087E-01 + + Hessian matrix: + 0.2221482577E-01 -0.1650506073E-01 0.4362260666E-02 + -0.1650506073E-01 0.5460889117E-02 -0.3110063748E-02 + 0.4362260666E-02 -0.3110063748E-02 -0.3462074012E-02 + Eigenvalues of Hessian: -0.4879861439E-02 -0.4034347475E-02 0.3312784979E-01 + Eigenvectors(columns) of Hessian: + 0.3939927997E+00 -0.3672834776E+00 -0.8425393290E+00 + 0.7766739982E+00 -0.3571344908E+00 0.5188761471E+00 + 0.4914744900E+00 0.8588118551E+00 -0.1445511092E+00 + Determinant of Hessian: 0.6521898563E-06 + Ellipticity of electron density: 0.209579 + eta index: 0.147304 + + ---------------- CP 22, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 37(C ) + Position (Bohr): -3.591078942511 -1.901394912227 7.493131169786 + Position (Angstrom): -1.900317138931 -1.006174856477 3.965194253358 + Density of all electrons: 0.2183720030E+00 + Density of Alpha electrons: 0.1091860015E+00 + Density of Beta electrons: 0.1091860015E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3230585944E+00 + G(r) in X,Y,Z: 0.6146122670E-01 0.1900711146E+00 0.7152625305E-01 + Hamiltonian kinetic energy K(r): 0.2454045008E+00 + Potential energy density V(r): -0.5684630952E+00 + Energy density E(r) or H(r): -0.2454045008E+00 + Laplacian of electron density: 0.3106163742E+00 + Electron localization function (ELF): 0.3312391824E+00 + Localized orbital locator (LOL): 0.4130764414E+00 + Local information entropy: 0.5650736445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2183720030E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2860980120E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1638168958E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2899828196E-02 + Wavefunction value for orbital 1 : -0.4921239696E-03 + Average local ionization energy (ALIE): 0.1096218117E+01 + Delta-g (under promolecular approximation): 0.1405322131E+00 + Delta-g (under Hirshfeld partition): 0.1803455885E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4490340409E+02 + ESP from electrons: -0.4021777817E+02 + Total ESP: 0.4685625926E+01 a.u. ( 0.1275024E+03 eV, 0.2940277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3209238431E-16 0.8326672685E-16 0.1387778781E-16 + Norm of gradient is: 0.9030981079E-16 + + Components of Laplacian in x/y/z are: + -0.2025528653E+00 0.6607731320E+00 -0.1476038925E+00 + Total: 0.3106163742E+00 + + Hessian matrix: + -0.2025528653E+00 0.4795343032E-01 -0.4821667424E-02 + 0.4795343032E-01 0.6607731320E+00 -0.1884405958E+00 + -0.4821667424E-02 -0.1884405958E+00 -0.1476038925E+00 + Eigenvalues of Hessian: -0.2069052232E+00 -0.1875445380E+00 0.7050661355E+00 + Eigenvectors(columns) of Hessian: + -0.9502900139E+00 0.3068806275E+00 -0.5266089492E-01 + 0.1153310644E+00 0.1898212416E+00 -0.9750213545E+00 + 0.2892190087E+00 0.9326264937E+00 0.2157780997E+00 + Determinant of Hessian: 0.2735934719E-01 + Ellipticity of electron density: 0.103232 + eta index: 0.293455 + + ---------------- CP 23, Type (3,-1) ---------------- + Connected atoms: 40(C ) -- 41(O ) + Position (Bohr): -4.175039970014 -3.620615125425 0.935808348006 + Position (Angstrom): -2.209336006741 -1.915947013826 0.495208451538 + Density of all electrons: 0.2455197268E+00 + Density of Alpha electrons: 0.1227598634E+00 + Density of Beta electrons: 0.1227598634E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2609576185E+00 + G(r) in X,Y,Z: 0.8706115496E-01 0.8560220211E-01 0.8829426143E-01 + Hamiltonian kinetic energy K(r): 0.3418173255E+00 + Potential energy density V(r): -0.6027749440E+00 + Energy density E(r) or H(r): -0.3418173255E+00 + Laplacian of electron density: -0.3234388278E+00 + Electron localization function (ELF): 0.5287038449E+00 + Localized orbital locator (LOL): 0.5143733387E+00 + Local information entropy: 0.6248991969E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2455197268E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2667981087E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5386898283E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4592085413E-02 + Wavefunction value for orbital 1 : -0.8941092105E-05 + Average local ionization energy (ALIE): 0.7727623699E+00 + Delta-g (under promolecular approximation): 0.2424989872E+00 + Delta-g (under Hirshfeld partition): 0.2881796445E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4824897819E+02 + ESP from electrons: -0.4216286632E+02 + Total ESP: 0.6086111876E+01 a.u. ( 0.1656115E+03 eV, 0.3819096E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3469446952E-17 -0.6245004514E-16 0.1040834086E-15 + Norm of gradient is: 0.1214306433E-15 + + Components of Laplacian in x/y/z are: + 0.4184978369E-01 0.4229308342E-02 -0.3695179199E+00 + Total: -0.3234388278E+00 + + Hessian matrix: + 0.4184978369E-01 0.4678568254E+00 0.1846699420E+00 + 0.4678568254E+00 0.4229308342E-02 0.1768660173E+00 + 0.1846699420E+00 0.1768660173E+00 -0.3695179199E+00 + Eigenvalues of Hessian: -0.4452199448E+00 -0.4397219835E+00 0.5615031004E+00 + Eigenvectors(columns) of Hessian: + -0.7039272959E+00 -0.1441626081E+00 -0.6954879615E+00 + 0.7073258545E+00 -0.2313757493E+00 -0.6679486494E+00 + 0.6462582883E-01 0.9621239032E+00 -0.2648416454E+00 + Determinant of Hessian: 0.1099271449E+00 + Ellipticity of electron density: 0.012503 + eta index: 0.792907 + + ---------------- CP 24, Type (3,-1) ---------------- + Connected atoms: 14(H ) -- 54(O ) + Position (Bohr): 1.738186099547 -3.106369799669 2.839478479873 + Position (Angstrom): 0.919808472189 -1.643820106622 1.502587302398 + Density of all electrons: 0.8642224468E-02 + Density of Alpha electrons: 0.4321112234E-02 + Density of Beta electrons: 0.4321112234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7484390856E-02 + G(r) in X,Y,Z: 0.3425922927E-03 0.5900204704E-02 0.1241593860E-02 + Hamiltonian kinetic energy K(r): -0.1309552384E-02 + Potential energy density V(r): -0.6174838472E-02 + Energy density E(r) or H(r): 0.1309552384E-02 + Laplacian of electron density: 0.3517577296E-01 + Electron localization function (ELF): 0.1907159214E-01 + Localized orbital locator (LOL): 0.1225162713E+00 + Local information entropy: 0.3247565132E-03 + Reduced density gradient (RDG): 0.1280278254E-14 + Reduced density gradient with promolecular approximation: 0.4765495591E+00 + Sign(lambda2)*rho: -0.8642224468E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1329312676E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8419702385E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6147490551E-03 + Wavefunction value for orbital 1 : 0.1054426395E-04 + Average local ionization energy (ALIE): 0.4260877487E+00 + Delta-g (under promolecular approximation): 0.1804250201E-01 + Delta-g (under Hirshfeld partition): 0.1607810076E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4595588787E+02 + ESP from electrons: -0.4042992223E+02 + Total ESP: 0.5525965637E+01 a.u. ( 0.1503692E+03 eV, 0.3467599E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3794707604E-18 -0.1257674520E-16 -0.6722053469E-17 + Norm of gradient is: 0.1426550107E-16 + + Components of Laplacian in x/y/z are: + -0.7465204961E-02 0.4204649343E-01 0.5944844939E-03 + Total: 0.3517577296E-01 + + Hessian matrix: + -0.7465204961E-02 0.9137659908E-03 -0.2319194323E-03 + 0.9137659908E-03 0.4204649343E-01 0.1846481548E-01 + -0.2319194323E-03 0.1846481548E-01 0.5944844939E-03 + Eigenvalues of Hessian: -0.7707064171E-02 -0.6206356567E-02 0.4908919370E-01 + Eigenvectors(columns) of Hessian: + -0.9196149437E+00 -0.3925841436E+00 -0.1363984962E-01 + 0.1514106873E+00 -0.3222069263E+00 -0.9344824773E+00 + -0.3624681490E+00 0.8614292698E+00 -0.3557477394E+00 + Determinant of Hessian: 0.2348073011E-05 + Ellipticity of electron density: 0.241802 + eta index: 0.157001 + + ---------------- CP 25, Type (3,+1) ---------------- + Position (Bohr): 0.123066422953 -3.426380506133 0.847297282559 + Position (Angstrom): 0.065123946454 -1.813162479728 0.448370412790 + Density of all electrons: 0.5139153937E-02 + Density of Alpha electrons: 0.2569576968E-02 + Density of Beta electrons: 0.2569576968E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4325673527E-02 + G(r) in X,Y,Z: 0.2380877470E-02 0.1164493989E-02 0.7803020684E-03 + Hamiltonian kinetic energy K(r): -0.1244166184E-02 + Potential energy density V(r): -0.3081507344E-02 + Energy density E(r) or H(r): 0.1244166184E-02 + Laplacian of electron density: 0.2227935884E-01 + Electron localization function (ELF): 0.1016773902E-01 + Localized orbital locator (LOL): 0.9221801831E-01 + Local information entropy: 0.2027967434E-03 + Reduced density gradient (RDG): 0.9659903147E-15 + Reduced density gradient with promolecular approximation: 0.5176344664E+00 + Sign(lambda2)*rho: 0.5139153937E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1064377130E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2847827371E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5020013691E-03 + Wavefunction value for orbital 1 : 0.1394477137E-04 + Average local ionization energy (ALIE): 0.4224567179E+00 + Delta-g (under promolecular approximation): 0.1042607093E-01 + Delta-g (under Hirshfeld partition): 0.8299314855E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5086642674E+02 + ESP from electrons: -0.4389233019E+02 + Total ESP: 0.6974096546E+01 a.u. ( 0.1897748E+03 eV, 0.4376315E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3686287386E-17 0.8131516294E-19 -0.3144186300E-17 + Norm of gradient is: 0.4845743941E-17 + + Components of Laplacian in x/y/z are: + 0.1604170681E-01 0.5033601022E-02 0.1204051010E-02 + Total: 0.2227935884E-01 + + Hessian matrix: + 0.1604170681E-01 -0.8277291017E-02 -0.3182899373E-02 + -0.8277291017E-02 0.5033601022E-02 -0.2503743789E-02 + -0.3182899373E-02 -0.2503743789E-02 0.1204051010E-02 + Eigenvalues of Hessian: -0.2874172326E-02 0.4535044385E-02 0.2061848678E-01 + Eigenvectors(columns) of Hessian: + -0.3863448549E+00 -0.2579556875E+00 -0.8855487092E+00 + -0.6204761979E+00 -0.6376959423E+00 0.4564571973E+00 + -0.6824565487E+00 0.7258117858E+00 0.8631518207E-01 + Determinant of Hessian: -0.2687516468E-06 + Ellipticity of electron density: -1.633769 + eta index: 0.139398 + + ---------------- CP 26, Type (3,-1) ---------------- + Connected atoms: 6(C ) -- 7(C ) + Position (Bohr): 5.130242113356 -5.085798974828 -3.105621376396 + Position (Angstrom): 2.714807212803 -2.691288916713 -1.643424058082 + Density of all electrons: 0.2928390554E+00 + Density of Alpha electrons: 0.1464195277E+00 + Density of Beta electrons: 0.1464195277E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9067696459E-01 + G(r) in X,Y,Z: 0.4248275841E-01 0.9608099591E-02 0.3858610659E-01 + Hamiltonian kinetic energy K(r): 0.2650058419E+00 + Potential energy density V(r): -0.3556828065E+00 + Energy density E(r) or H(r): -0.2650058419E+00 + Laplacian of electron density: -0.6973155091E+00 + Electron localization function (ELF): 0.9435552894E+00 + Localized orbital locator (LOL): 0.8034987701E+00 + Local information entropy: 0.7266369314E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2928390554E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091228050E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1195063133E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7057017163E-02 + Wavefunction value for orbital 1 : -0.5414595272E-06 + Average local ionization energy (ALIE): 0.5539118433E+00 + Delta-g (under promolecular approximation): 0.3710232063E+00 + Delta-g (under Hirshfeld partition): 0.5336476246E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4551695441E+02 + ESP from electrons: -0.4094216719E+02 + Total ESP: 0.4574787222E+01 a.u. ( 0.1244863E+03 eV, 0.2870725E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1283695372E-15 -0.2307182223E-15 0.1249000903E-15 + Norm of gradient is: 0.2920781894E-15 + + Components of Laplacian in x/y/z are: + -0.3816385093E+00 0.2015954669E+00 -0.5172724667E+00 + Total: -0.6973155091E+00 + + Hessian matrix: + -0.3816385093E+00 -0.3041756218E+00 -0.2369808234E-01 + -0.3041756218E+00 0.2015954669E+00 0.1693766277E+00 + -0.2369808234E-01 0.1693766277E+00 -0.5172724667E+00 + Eigenvalues of Hessian: -0.5774625786E+00 -0.4822769102E+00 0.3624239797E+00 + Eigenvectors(columns) of Hessian: + 0.4510760405E+00 0.8089879047E+00 0.3769203839E+00 + 0.3542183830E+00 0.2253610238E+00 -0.9076021960E+00 + -0.8191823624E+00 0.5429097338E+00 -0.1849034292E+00 + Determinant of Hessian: 0.1009339433E+00 + Ellipticity of electron density: 0.197367 + eta index: 1.593334 + + ---------------- CP 27, Type (3,-1) ---------------- + Connected atoms: 47(H ) -- 41(O ) + Position (Bohr): -3.154338777002 -2.125417995995 2.853402519337 + Position (Angstrom): -1.669204196257 -1.124722767123 1.509955586766 + Density of all electrons: 0.3349060043E+00 + Density of Alpha electrons: 0.1674530021E+00 + Density of Beta electrons: 0.1674530021E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7181744718E-01 + G(r) in X,Y,Z: 0.2258626515E-01 0.2375876214E-01 0.2547241989E-01 + Hamiltonian kinetic energy K(r): 0.6030612311E+00 + Potential energy density V(r): -0.6748786783E+00 + Energy density E(r) or H(r): -0.6030612311E+00 + Laplacian of electron density: -0.2124975136E+01 + Electron localization function (ELF): 0.9765718440E+00 + Localized orbital locator (LOL): 0.8659012171E+00 + Local information entropy: 0.8147324178E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3349060043E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2155648955E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1635384267E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3556327665E-01 + Wavefunction value for orbital 1 : 0.2834706072E-04 + Average local ionization energy (ALIE): 0.5814353240E+00 + Delta-g (under promolecular approximation): 0.4910737531E+00 + Delta-g (under Hirshfeld partition): 0.7420509082E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4980067653E+02 + ESP from electrons: -0.4268888624E+02 + Total ESP: 0.7111790296E+01 a.u. ( 0.1935217E+03 eV, 0.4462720E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3816391647E-15 0.3044439700E-15 -0.1092875790E-15 + Norm of gradient is: 0.5002782804E-15 + + Components of Laplacian in x/y/z are: + -0.1716533318E+01 -0.1610586228E+01 0.1202144410E+01 + Total: -0.2124975136E+01 + + Hessian matrix: + -0.1716533318E+01 -0.1070378988E+00 -0.3956244347E+00 + -0.1070378988E+00 -0.1610586228E+01 0.6684911545E+00 + -0.3956244347E+00 0.6684911545E+00 0.1202144410E+01 + Eigenvalues of Hessian: -0.1783571677E+01 -0.1748030512E+01 0.1406627054E+01 + Eigenvectors(columns) of Hessian: + -0.7835118494E+00 -0.6076253673E+00 -0.1300022877E+00 + -0.6203856953E+00 0.7531379464E+00 0.2188717039E+00 + 0.3508234345E-01 -0.2521401332E+00 0.9670545912E+00 + Determinant of Hessian: 0.4385494212E+01 + Ellipticity of electron density: 0.020332 + eta index: 1.267978 + + ---------------- CP 28, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 47(H ) + Position (Bohr): -3.307647420493 -1.603213654000 4.466085606142 + Position (Angstrom): -1.750331636627 -0.848384129905 2.363350724712 + Density of all electrons: 0.2643478298E-01 + Density of Alpha electrons: 0.1321739149E-01 + Density of Beta electrons: 0.1321739149E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1280177298E-01 + G(r) in X,Y,Z: 0.1012018362E-02 0.1704022136E-02 0.1008573248E-01 + Hamiltonian kinetic energy K(r): 0.9900467136E-03 + Potential energy density V(r): -0.1379181969E-01 + Energy density E(r) or H(r): -0.9900467136E-03 + Laplacian of electron density: 0.4724690506E-01 + Electron localization function (ELF): 0.2165334508E+00 + Localized orbital locator (LOL): 0.3447469505E+00 + Local information entropy: 0.8862812165E-03 + Reduced density gradient (RDG): 0.9669634859E-15 + Reduced density gradient with promolecular approximation: 0.4433990177E+00 + Sign(lambda2)*rho: -0.2643478298E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3135390681E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3890359499E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6500124135E-03 + Wavefunction value for orbital 1 : 0.5976365883E-04 + Average local ionization energy (ALIE): 0.3528037828E+00 + Delta-g (under promolecular approximation): 0.3966738233E-01 + Delta-g (under Hirshfeld partition): 0.4539420926E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4350805367E+02 + ESP from electrons: -0.3913539961E+02 + Total ESP: 0.4372654061E+01 a.u. ( 0.1189860E+03 eV, 0.2743884E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.8673617380E-18 -0.4163336342E-16 + Norm of gradient is: 0.4511114962E-16 + + Components of Laplacian in x/y/z are: + -0.2590220413E-01 -0.1503917413E-01 0.8818828332E-01 + Total: 0.4724690506E-01 + + Hessian matrix: + -0.2590220413E-01 -0.3500717198E-02 -0.1028084807E-01 + -0.3500717198E-02 -0.1503917413E-01 0.3870010818E-01 + -0.1028084807E-01 0.3870010818E-01 0.8818828332E-01 + Eigenvalues of Hessian: -0.2794093448E-01 -0.2681986481E-01 0.1020077043E+00 + Eigenvectors(columns) of Hessian: + 0.6271359840E-01 0.9944393442E+00 -0.8460139077E-01 + 0.9484915125E+00 -0.3301084223E-01 0.3150779823E+00 + -0.3105331789E+00 0.1000033751E+00 0.9452875064E+00 + Determinant of Hessian: 0.7644172613E-04 + Ellipticity of electron density: 0.041800 + eta index: 0.273910 + + ---------------- CP 29, Type (3,-1) ---------------- + Connected atoms: 46(H ) -- 48(N ) + Position (Bohr): -3.318181464755 -3.381387769863 -2.372190205594 + Position (Angstrom): -1.755906012789 -1.789353349038 -1.255308996728 + Density of all electrons: 0.1009546229E-01 + Density of Alpha electrons: 0.5047731145E-02 + Density of Beta electrons: 0.5047731145E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6957098787E-02 + G(r) in X,Y,Z: 0.3447000847E-02 0.1280348629E-02 0.2229749310E-02 + Hamiltonian kinetic energy K(r): -0.8188824692E-03 + Potential energy density V(r): -0.6138216317E-02 + Energy density E(r) or H(r): 0.8188824692E-03 + Laplacian of electron density: 0.3110392502E-01 + Electron localization function (ELF): 0.3639321784E-01 + Localized orbital locator (LOL): 0.1629126731E+00 + Local information entropy: 0.3736809799E-03 + Reduced density gradient (RDG): 0.2076423197E-14 + Reduced density gradient with promolecular approximation: 0.2687731750E+00 + Sign(lambda2)*rho: -0.1009546229E-01 + Sign(lambda2)*rho with promolecular approximation: -0.1401181111E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1138706766E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4671682428E-03 + Wavefunction value for orbital 1 : 0.1760196388E-05 + Average local ionization energy (ALIE): 0.3350300828E+00 + Delta-g (under promolecular approximation): 0.1931820458E-01 + Delta-g (under Hirshfeld partition): 0.1943098279E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4327331849E+02 + ESP from electrons: -0.3820634461E+02 + Total ESP: 0.5066973879E+01 a.u. ( 0.1378794E+03 eV, 0.3179577E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1951563910E-16 -0.1160096325E-16 0.1832301672E-16 + Norm of gradient is: 0.2917491147E-16 + + Components of Laplacian in x/y/z are: + 0.2080186569E-01 0.3079830416E-03 0.9994076294E-02 + Total: 0.3110392502E-01 + + Hessian matrix: + 0.2080186569E-01 0.1709046179E-01 -0.2312398865E-01 + 0.1709046179E-01 0.3079830416E-03 -0.1316640395E-01 + -0.2312398865E-01 -0.1316640395E-01 0.9994076294E-02 + Eigenvalues of Hessian: -0.9374283808E-02 -0.8273068384E-02 0.4875127721E-01 + Eigenvectors(columns) of Hessian: + 0.4705963156E+00 0.5141921973E+00 -0.7170393936E+00 + -0.8815546246E+00 0.2395274154E+00 -0.4068022383E+00 + -0.3742394414E-01 0.8235490280E+00 0.5660092287E+00 + Determinant of Hessian: 0.3780860989E-05 + Ellipticity of electron density: 0.133108 + eta index: 0.192288 + + ---------------- CP 30, Type (3,+1) ---------------- + Position (Bohr): 2.077585681074 -2.774076264897 2.074306625138 + Position (Angstrom): 1.099410996123 -1.467977940690 1.097675794448 + Density of all electrons: 0.7660920152E-02 + Density of Alpha electrons: 0.3830460076E-02 + Density of Beta electrons: 0.3830460076E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7321636380E-02 + G(r) in X,Y,Z: 0.6740336918E-03 0.4075527726E-02 0.2572074962E-02 + Hamiltonian kinetic energy K(r): -0.1739008378E-02 + Potential energy density V(r): -0.5582628002E-02 + Energy density E(r) or H(r): 0.1739008378E-02 + Laplacian of electron density: 0.3624257903E-01 + Electron localization function (ELF): 0.1341141334E-01 + Localized orbital locator (LOL): 0.1045455368E+00 + Local information entropy: 0.2912266610E-03 + Reduced density gradient (RDG): 0.9435136891E-16 + Reduced density gradient with promolecular approximation: 0.5246275958E+00 + Sign(lambda2)*rho: 0.7660920152E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1390521611E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3093491015E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.7140372864E-03 + Wavefunction value for orbital 1 : 0.3553499052E-05 + Average local ionization energy (ALIE): 0.4547809926E+00 + Delta-g (under promolecular approximation): 0.1564655334E-01 + Delta-g (under Hirshfeld partition): 0.1357729186E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4867598929E+02 + ESP from electrons: -0.4237108094E+02 + Total ESP: 0.6304908351E+01 a.u. ( 0.1715653E+03 eV, 0.3956393E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6505213035E-18 0.4336808690E-18 -0.2168404345E-18 + Norm of gradient is: 0.8113426135E-18 + + Components of Laplacian in x/y/z are: + -0.3330454591E-02 0.2651628141E-01 0.1305675221E-01 + Total: 0.3624257903E-01 + + Hessian matrix: + -0.3330454591E-02 -0.2095985306E-02 -0.5781294126E-02 + -0.2095985306E-02 0.2651628141E-01 0.1209231831E-01 + -0.5781294126E-02 0.1209231831E-01 0.1305675221E-01 + Eigenvalues of Hessian: -0.5277269264E-02 0.7288347208E-02 0.3423150108E-01 + Eigenvectors(columns) of Hessian: + 0.9378701962E+00 0.3229465076E+00 -0.1269056669E+00 + -0.6761360877E-01 0.5288176291E+00 0.8460380104E+00 + 0.3403349747E+00 -0.7848932847E+00 0.5177978724E+00 + Determinant of Hessian: -0.1316631531E-05 + Ellipticity of electron density: -1.724069 + eta index: 0.154164 + + ---------------- CP 31, Type (3,+1) ---------------- + Position (Bohr): -2.846103718341 -2.902628512461 -1.485118323566 + Position (Angstrom): -1.506093227612 -1.536004860512 -0.785890772326 + Density of all electrons: 0.7920751694E-02 + Density of Alpha electrons: 0.3960375847E-02 + Density of Beta electrons: 0.3960375847E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7162159236E-02 + G(r) in X,Y,Z: 0.2337803382E-02 0.1254745576E-02 0.3569610279E-02 + Hamiltonian kinetic energy K(r): -0.1443313471E-02 + Potential energy density V(r): -0.5718845765E-02 + Energy density E(r) or H(r): 0.1443313471E-02 + Laplacian of electron density: 0.3442189083E-01 + Electron localization function (ELF): 0.1562733320E-01 + Localized orbital locator (LOL): 0.1120374610E+00 + Local information entropy: 0.3001468420E-03 + Reduced density gradient (RDG): 0.1280973666E-14 + Reduced density gradient with promolecular approximation: 0.3506109578E+00 + Sign(lambda2)*rho: 0.7920751694E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1315782307E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8451285992E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6329112434E-03 + Wavefunction value for orbital 1 : -0.1079288785E-04 + Average local ionization energy (ALIE): 0.4046015862E+00 + Delta-g (under promolecular approximation): 0.1657083967E-01 + Delta-g (under Hirshfeld partition): 0.1483910252E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4718134479E+02 + ESP from electrons: -0.4115582768E+02 + Total ESP: 0.6025517104E+01 a.u. ( 0.1639627E+03 eV, 0.3781072E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1040834086E-16 0.3740497495E-17 -0.7155734338E-17 + Norm of gradient is: 0.1317305640E-16 + + Components of Laplacian in x/y/z are: + 0.1099123669E-01 0.1278720569E-02 0.2215193357E-01 + Total: 0.3442189083E-01 + + Hessian matrix: + 0.1099123669E-01 0.1027518297E-01 -0.1016047667E-01 + 0.1027518297E-01 0.1278720569E-02 -0.1814477554E-02 + -0.1016047667E-01 -0.1814477554E-02 0.2215193357E-01 + Eigenvalues of Hessian: -0.5862298086E-02 0.1035460004E-01 0.2992958888E-01 + Eigenvectors(columns) of Hessian: + 0.5822236084E+00 0.5896279858E+00 -0.5597807680E+00 + -0.7972237355E+00 0.5491326744E+00 -0.2507740446E+00 + 0.1595305154E+00 0.5922770841E+00 0.7897834326E+00 + Determinant of Hessian: -0.1816778481E-05 + Ellipticity of electron density: -1.566154 + eta index: 0.195870 + + ---------------- CP 32, Type (3,-1) ---------------- + Connected atoms: 2(N ) -- 7(C ) + Position (Bohr): 4.023880418468 -3.741905043000 -2.050409567691 + Position (Angstrom): 2.129345816852 -1.980130874119 -1.085030016240 + Density of all electrons: 0.3110329508E+00 + Density of Alpha electrons: 0.1555164754E+00 + Density of Beta electrons: 0.1555164754E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1888023388E+00 + G(r) in X,Y,Z: 0.6711167147E-01 0.7019035321E-01 0.5150031411E-01 + Hamiltonian kinetic energy K(r): 0.4279766175E+00 + Potential energy density V(r): -0.6167789563E+00 + Energy density E(r) or H(r): -0.4279766175E+00 + Laplacian of electron density: -0.9566971149E+00 + Electron localization function (ELF): 0.8250050534E+00 + Localized orbital locator (LOL): 0.6846812072E+00 + Local information entropy: 0.7649897445E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3110329508E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2622834957E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1103732992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1298076347E-01 + Wavefunction value for orbital 1 : 0.2255948179E-05 + Average local ionization energy (ALIE): 0.6689143415E+00 + Delta-g (under promolecular approximation): 0.3352135235E+00 + Delta-g (under Hirshfeld partition): 0.4755888703E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5206784113E+02 + ESP from electrons: -0.4573164957E+02 + Total ESP: 0.6336191564E+01 a.u. ( 0.1724165E+03 eV, 0.3976024E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9020562075E-16 -0.1873501354E-15 -0.7372574773E-16 + Norm of gradient is: 0.2206187053E-15 + + Components of Laplacian in x/y/z are: + -0.2877397395E+00 -0.6369487854E+00 -0.3200858998E-01 + Total: -0.9566971149E+00 + + Hessian matrix: + -0.2877397395E+00 -0.5182063980E-01 -0.4132410077E+00 + -0.5182063980E-01 -0.6369487854E+00 0.9884898375E-01 + -0.4132410077E+00 0.9884898375E-01 -0.3200858998E-01 + Eigenvalues of Hessian: -0.6546892652E+00 -0.5878959708E+00 0.2858881211E+00 + Eigenvectors(columns) of Hessian: + 0.1424892293E+00 -0.7966377934E+00 -0.5874223742E+00 + -0.9585514825E+00 -0.2590008688E+00 0.1187333369E+00 + 0.2467303687E+00 -0.5461563660E+00 0.8005231721E+00 + Determinant of Hessian: 0.1100352448E+00 + Ellipticity of electron density: 0.113614 + eta index: 2.290019 + + ---------------- CP 33, Type (3,-1) ---------------- + Connected atoms: 49(N ) -- 50(N ) + Position (Bohr): -1.003484146585 -4.233146007755 -6.724668159957 + Position (Angstrom): -0.531020941875 -2.240084397729 -3.558541141134 + Density of all electrons: 0.5517915931E+00 + Density of Alpha electrons: 0.2758957966E+00 + Density of Beta electrons: 0.2758957966E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5361094377E+00 + G(r) in X,Y,Z: 0.2536026833E+00 0.1765424894E+00 0.1059642651E+00 + Hamiltonian kinetic energy K(r): 0.8787862136E+00 + Potential energy density V(r): -0.1414895651E+01 + Energy density E(r) or H(r): -0.8787862136E+00 + Laplacian of electron density: -0.1370707104E+01 + Electron localization function (ELF): 0.7980789775E+00 + Localized orbital locator (LOL): 0.6653402260E+00 + Local information entropy: 0.1242527852E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5517915931E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4344779618E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1513761409E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1361897319E-01 + Wavefunction value for orbital 1 : -0.1308146804E-05 + Average local ionization energy (ALIE): 0.8438455614E+00 + Delta-g (under promolecular approximation): 0.8080329042E+00 + Delta-g (under Hirshfeld partition): 0.1090405809E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4499027786E+02 + ESP from electrons: -0.3954861996E+02 + Total ESP: 0.5441657903E+01 a.u. ( 0.1480750E+03 eV, 0.3414695E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5048045315E-15 0.3478987931E-14 0.3918740332E-14 + Norm of gradient is: 0.5264476273E-14 + + Components of Laplacian in x/y/z are: + -0.1079989940E+01 -0.4012970649E+00 0.1105799012E+00 + Total: -0.1370707104E+01 + + Hessian matrix: + -0.1079989940E+01 -0.5756855243E-01 -0.8478860642E-01 + -0.5756855243E-01 -0.4012970649E+00 0.8719752428E+00 + -0.8478860642E-01 0.8719752428E+00 0.1105799012E+00 + Eigenvalues of Hessian: -0.1086350493E+01 -0.1053426604E+01 0.7690699936E+00 + Eigenvectors(columns) of Hessian: + -0.9879179431E+00 0.1447826298E+00 -0.5528225551E-01 + 0.8331482088E-01 0.7969386139E+00 0.5982871269E+00 + -0.1306781477E+00 -0.5864527566E+00 0.7993724951E+00 + Determinant of Hessian: 0.8801164029E+00 + Ellipticity of electron density: 0.031254 + eta index: 1.412551 + + ---------------- CP 34, Type (3,-1) ---------------- + Connected atoms: 17(H ) -- 18(H ) + Position (Bohr): 7.047624062176 -4.833553496393 -5.788731395736 + Position (Angstrom): 3.729442044715 -2.557806357972 -3.063264734662 + Density of all electrons: 0.1239451460E-01 + Density of Alpha electrons: 0.6197257300E-02 + Density of Beta electrons: 0.6197257300E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9944398559E-02 + G(r) in X,Y,Z: 0.8168914566E-03 0.6230667397E-02 0.2896839705E-02 + Hamiltonian kinetic energy K(r): -0.1977214371E-02 + Potential energy density V(r): -0.7967184188E-02 + Energy density E(r) or H(r): 0.1977214371E-02 + Laplacian of electron density: 0.4768645172E-01 + Electron localization function (ELF): 0.3536459861E-01 + Localized orbital locator (LOL): 0.1608368865E+00 + Local information entropy: 0.4495662056E-03 + Reduced density gradient (RDG): 0.4083874840E-15 + Reduced density gradient with promolecular approximation: 0.9788844833E-01 + Sign(lambda2)*rho: -0.1239451460E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2345664625E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1185387287E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3676422573E-03 + Wavefunction value for orbital 1 : -0.1298974782E-07 + Average local ionization energy (ALIE): 0.4931726182E+00 + Delta-g (under promolecular approximation): 0.3588138331E-01 + Delta-g (under Hirshfeld partition): 0.2444199988E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3434705098E+02 + ESP from electrons: -0.3138919960E+02 + Total ESP: 0.2957851382E+01 a.u. ( 0.8048723E+02 eV, 0.1856081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-18 -0.6071532166E-17 0.4770489559E-17 + Norm of gradient is: 0.7733637732E-17 + + Components of Laplacian in x/y/z are: + -0.8001687778E-02 0.4364016271E-01 0.1204797679E-01 + Total: 0.4768645172E-01 + + Hessian matrix: + -0.8001687778E-02 0.1465471583E-01 -0.1233807355E-01 + 0.1465471583E-01 0.4364016271E-01 -0.3557240730E-01 + -0.1233807355E-01 -0.3557240730E-01 0.1204797679E-01 + Eigenvalues of Hessian: -0.1422756805E-01 -0.9412023853E-02 0.7132604363E-01 + Eigenvectors(columns) of Hessian: + 0.7869042216E+00 -0.5712976691E+00 -0.2332396177E+00 + 0.1660556869E+00 0.5600810062E+00 -0.8116247750E+00 + 0.5943124219E+00 0.5999401969E+00 0.5355973351E+00 + Determinant of Hessian: 0.9551285470E-05 + Ellipticity of electron density: 0.511637 + eta index: 0.199472 + + ---------------- CP 35, Type (3,+1) ---------------- + Position (Bohr): -1.225123608699 -1.176086397217 3.674020364290 + Position (Angstrom): -0.648307494263 -0.622358119460 1.944207849176 + Density of all electrons: 0.6275257660E-02 + Density of Alpha electrons: 0.3137628830E-02 + Density of Beta electrons: 0.3137628830E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6568085668E-02 + G(r) in X,Y,Z: 0.3701137088E-02 0.1012254288E-02 0.1854694293E-02 + Hamiltonian kinetic energy K(r): -0.1689116915E-02 + Potential energy density V(r): -0.4878968753E-02 + Energy density E(r) or H(r): 0.1689116915E-02 + Laplacian of electron density: 0.3302881033E-01 + Electron localization function (ELF): 0.8609044518E-02 + Localized orbital locator (LOL): 0.8536206758E-01 + Local information entropy: 0.2430876026E-03 + Reduced density gradient (RDG): 0.3755881567E-15 + Reduced density gradient with promolecular approximation: 0.9704940542E-01 + Sign(lambda2)*rho: 0.6275257660E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1226748753E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1426216561E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6493704848E-03 + Wavefunction value for orbital 1 : -0.4251351845E-04 + Average local ionization energy (ALIE): 0.4590919889E+00 + Delta-g (under promolecular approximation): 0.2156854313E-01 + Delta-g (under Hirshfeld partition): 0.1197305646E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4798549052E+02 + ESP from electrons: -0.4218629668E+02 + Total ESP: 0.5799193833E+01 a.u. ( 0.1578041E+03 eV, 0.3639052E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.2168404345E-18 0.1897353802E-17 + Norm of gradient is: 0.2439454888E-17 + + Components of Laplacian in x/y/z are: + 0.2426545823E-01 0.1061415327E-02 0.7701936776E-02 + Total: 0.3302881033E-01 + + Hessian matrix: + 0.2426545823E-01 0.1195989332E-01 0.7548556304E-02 + 0.1195989332E-01 0.1061415327E-02 0.6659986106E-02 + 0.7548556304E-02 0.6659986106E-02 0.7701936776E-02 + Eigenvalues of Hessian: -0.5012069281E-02 0.5068125891E-02 0.3297275372E-01 + Eigenvectors(columns) of Hessian: + 0.2929634577E+00 0.4418211899E+00 0.8479188927E+00 + -0.9073832355E+00 -0.1510588571E+00 0.3922204553E+00 + 0.3013769671E+00 -0.8842936491E+00 0.3566464157E+00 + Determinant of Hessian: -0.8375672326E-06 + Ellipticity of electron density: -1.988939 + eta index: 0.152006 + + ---------------- CP 36, Type (3,-1) ---------------- + Connected atoms: 36(S ) -- 55(H ) + Position (Bohr): -0.922167321467 -0.446521083247 5.790385059327 + Position (Angstrom): -0.487989931160 -0.236288781442 3.064139815749 + Density of all electrons: 0.2139607490E-01 + Density of Alpha electrons: 0.1069803745E-01 + Density of Beta electrons: 0.1069803745E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1029155235E-01 + G(r) in X,Y,Z: 0.6913301977E-02 0.4704288845E-03 0.2907821488E-02 + Hamiltonian kinetic energy K(r): 0.6870124705E-03 + Potential energy density V(r): -0.1097856482E-01 + Energy density E(r) or H(r): -0.6870124705E-03 + Laplacian of electron density: 0.3841815952E-01 + Electron localization function (ELF): 0.1744006843E+00 + Localized orbital locator (LOL): 0.3150950206E+00 + Local information entropy: 0.7337418492E-03 + Reduced density gradient (RDG): 0.3362527184E-15 + Reduced density gradient with promolecular approximation: 0.4849251315E+00 + Sign(lambda2)*rho: -0.2139607490E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2600736570E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3383757807E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5199058051E-03 + Wavefunction value for orbital 1 : 0.7210145416E-04 + Average local ionization energy (ALIE): 0.3652487104E+00 + Delta-g (under promolecular approximation): 0.3268286348E-01 + Delta-g (under Hirshfeld partition): 0.3659774080E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4252910830E+02 + ESP from electrons: -0.3818750656E+02 + Total ESP: 0.4341601737E+01 a.u. ( 0.1181410E+03 eV, 0.2724399E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-17 0.3903127821E-17 -0.1105886216E-16 + Norm of gradient is: 0.1185504553E-16 + + Components of Laplacian in x/y/z are: + 0.5437332140E-01 -0.2017066154E-01 0.4215499655E-02 + Total: 0.3841815952E-01 + + Hessian matrix: + 0.5437332140E-01 0.1018226580E-01 -0.4197963535E-01 + 0.1018226580E-01 -0.2017066154E-01 -0.5369201646E-02 + -0.4197963535E-01 -0.5369201646E-02 0.4215499655E-02 + Eigenvalues of Hessian: -0.2156228795E-01 -0.1954218030E-01 0.7952262777E-01 + Eigenvectors(columns) of Hessian: + -0.1857383357E+00 0.4676162845E+00 -0.8641968995E+00 + 0.9776140789E+00 0.1764251538E+00 -0.1146511138E+00 + -0.9885334311E-01 0.8661461629E+00 0.4899171777E+00 + Determinant of Hessian: 0.3350877720E-04 + Ellipticity of electron density: 0.103372 + eta index: 0.271147 + + ---------------- CP 37, Type (3,+1) ---------------- + Position (Bohr): 6.525190573569 -4.329673533258 -5.253463200793 + Position (Angstrom): 3.452982148332 -2.291164564450 -2.780013004177 + Density of all electrons: 0.1082517447E-01 + Density of Alpha electrons: 0.5412587234E-02 + Density of Beta electrons: 0.5412587234E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1202543956E-01 + G(r) in X,Y,Z: 0.1877341922E-02 0.6361432773E-02 0.3786664860E-02 + Hamiltonian kinetic energy K(r): -0.4524909960E-02 + Potential energy density V(r): -0.7500529596E-02 + Energy density E(r) or H(r): 0.4524909960E-02 + Laplacian of electron density: 0.6620139806E-01 + Electron localization function (ELF): 0.1571984792E-01 + Localized orbital locator (LOL): 0.1122798630E+00 + Local information entropy: 0.3979538775E-03 + Reduced density gradient (RDG): 0.7277490216E-15 + Reduced density gradient with promolecular approximation: 0.1876031781E+00 + Sign(lambda2)*rho: 0.1082517447E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2811478145E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7437647449E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5586632406E-03 + Wavefunction value for orbital 1 : -0.6446313940E-06 + Average local ionization energy (ALIE): 0.5665927133E+00 + Delta-g (under promolecular approximation): 0.3617184006E-01 + Delta-g (under Hirshfeld partition): 0.2118769598E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742465934E+02 + ESP from electrons: -0.3418060472E+02 + Total ESP: 0.3244054619E+01 a.u. ( 0.8827522E+02 eV, 0.2035677E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1517883041E-17 0.1214306433E-16 -0.1734723476E-17 + Norm of gradient is: 0.1235990477E-16 + + Components of Laplacian in x/y/z are: + 0.1840245088E-02 0.4429652974E-01 0.2006462323E-01 + Total: 0.6620139806E-01 + + Hessian matrix: + 0.1840245088E-02 0.4935134267E-02 -0.1657288612E-01 + 0.4935134267E-02 0.4429652974E-01 -0.2398353741E-01 + -0.1657288612E-01 -0.2398353741E-01 0.2006462323E-01 + Eigenvalues of Hessian: -0.9535619426E-02 0.1380988711E-01 0.6192713038E-01 + Eigenvectors(columns) of Hessian: + -0.7812363015E+00 -0.5850726507E+00 -0.2176231484E+00 + -0.1928819771E+00 0.5578130365E+00 -0.8072429369E+00 + -0.5936887941E+00 0.5886719033E+00 0.5486337631E+00 + Determinant of Hessian: -0.8154925424E-05 + Ellipticity of electron density: -1.690492 + eta index: 0.153981 + + ---------------- CP 38, Type (3,-1) ---------------- + Connected atoms: 48(N ) -- 49(N ) + Position (Bohr): -1.194469036627 -2.794522901841 -4.775572260628 + Position (Angstrom): -0.632085793312 -1.478797835001 -2.527124009345 + Density of all electrons: 0.5246096484E+00 + Density of Alpha electrons: 0.2623048242E+00 + Density of Beta electrons: 0.2623048242E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4774784348E+00 + G(r) in X,Y,Z: 0.2248700292E+00 0.1591872069E+00 0.9342119869E-01 + Hamiltonian kinetic energy K(r): 0.7920434331E+00 + Potential energy density V(r): -0.1269521868E+01 + Energy density E(r) or H(r): -0.7920434331E+00 + Laplacian of electron density: -0.1258259993E+01 + Electron localization function (ELF): 0.8080793755E+00 + Localized orbital locator (LOL): 0.6723449507E+00 + Local information entropy: 0.1190921245E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5246096484E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4174609638E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1639675803E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1768883893E-01 + Wavefunction value for orbital 1 : -0.4236247839E-06 + Average local ionization energy (ALIE): 0.8389542250E+00 + Delta-g (under promolecular approximation): 0.7828316870E+00 + Delta-g (under Hirshfeld partition): 0.1047029471E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166150738E+02 + ESP from electrons: -0.4473993022E+02 + Total ESP: 0.6921577157E+01 a.u. ( 0.1883457E+03 eV, 0.4343359E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1804112415E-15 -0.8604228441E-15 -0.1092875790E-14 + Norm of gradient is: 0.1402588029E-14 + + Components of Laplacian in x/y/z are: + -0.1015130568E+01 -0.3914603183E+00 0.1483308933E+00 + Total: -0.1258259993E+01 + + Hessian matrix: + -0.1015130568E+01 -0.1115772924E+00 -0.1589165667E+00 + -0.1115772924E+00 -0.3914603183E+00 0.8350596058E+00 + -0.1589165667E+00 0.8350596058E+00 0.1483308933E+00 + Eigenvalues of Hessian: -0.1036449597E+01 -0.9988699039E+00 0.7770595076E+00 + Eigenvectors(columns) of Hessian: + -0.9903798036E+00 0.8688261849E-01 -0.1076998389E+00 + 0.7559117982E-02 0.8111215414E+00 0.5848287825E+00 + -0.1381691153E+00 -0.5783884990E+00 0.8039751488E+00 + Determinant of Hessian: 0.8044728531E+00 + Ellipticity of electron density: 0.037622 + eta index: 1.333810 + + ---------------- CP 39, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 55(H ) + Position (Bohr): 0.611047480162 -0.268858585840 4.919788850429 + Position (Angstrom): 0.323352401281 -0.142273836582 2.603440142102 + Density of all electrons: 0.3379399788E+00 + Density of Alpha electrons: 0.1689699894E+00 + Density of Beta electrons: 0.1689699894E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6971594965E-01 + G(r) in X,Y,Z: 0.2316338120E-01 0.2163216004E-01 0.2492040841E-01 + Hamiltonian kinetic energy K(r): 0.6308714700E+00 + Potential energy density V(r): -0.7005874197E+00 + Energy density E(r) or H(r): -0.6308714700E+00 + Laplacian of electron density: -0.2244622082E+01 + Electron localization function (ELF): 0.9785334557E+00 + Localized orbital locator (LOL): 0.8710105078E+00 + Local information entropy: 0.8210089968E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3379399788E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2172662448E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1302758960E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3597700660E-01 + Wavefunction value for orbital 1 : -0.4814339925E-05 + Average local ionization energy (ALIE): 0.5988519775E+00 + Delta-g (under promolecular approximation): 0.4968358535E+00 + Delta-g (under Hirshfeld partition): 0.7486396211E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4847551014E+02 + ESP from electrons: -0.4135221251E+02 + Total ESP: 0.7123297629E+01 a.u. ( 0.1938348E+03 eV, 0.4469940E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3122502257E-16 -0.2428612866E-16 0.5551115123E-16 + Norm of gradient is: 0.6816381731E-16 + + Components of Laplacian in x/y/z are: + 0.8717087065E-01 -0.1728541989E+01 -0.6032509627E+00 + Total: -0.2244622082E+01 + + Hessian matrix: + 0.8717087065E-01 -0.4268239711E+00 -0.1498210295E+01 + -0.4268239711E+00 -0.1728541989E+01 0.3346901922E+00 + -0.1498210295E+01 0.3346901922E+00 -0.6032509627E+00 + Eigenvalues of Hessian: -0.1823871588E+01 -0.1794989627E+01 0.1374239133E+01 + Eigenvectors(columns) of Hessian: + -0.2168564163E+00 0.5988812557E+00 -0.7709179829E+00 + -0.9762023611E+00 -0.1318248455E+00 0.1721951226E+00 + 0.1498287281E-02 0.7899135723E+00 0.6132163594E+00 + Determinant of Hessian: 0.4499026101E+01 + Ellipticity of electron density: 0.016090 + eta index: 1.327186 + + ---------------- CP 40, Type (3,-1) ---------------- + Position (Bohr): -1.424949448024 -1.163043827882 0.429367455164 + Position (Angstrom): -0.754050774583 -0.615456288997 0.227211472376 + Density of all electrons: 0.3797180360E-01 + Density of Alpha electrons: 0.1898590180E-01 + Density of Beta electrons: 0.1898590180E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3645980037E-01 + G(r) in X,Y,Z: 0.1664479592E-01 0.1294164317E-01 0.6873361280E-02 + Hamiltonian kinetic energy K(r): -0.2144135479E-02 + Potential energy density V(r): -0.3431566489E-01 + Energy density E(r) or H(r): 0.2144135479E-02 + Laplacian of electron density: 0.1544157434E+00 + Electron localization function (ELF): 0.1023839259E+00 + Localized orbital locator (LOL): 0.2525171639E+00 + Local information entropy: 0.1223257838E-02 + Reduced density gradient (RDG): 0.1614154163E-14 + Reduced density gradient with promolecular approximation: 0.2094566129E+00 + Sign(lambda2)*rho: -0.3797180360E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3231391240E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4163075754E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6505777667E-02 + Wavefunction value for orbital 1 : -0.5308851865E-05 + Average local ionization energy (ALIE): 0.5645842178E+00 + Delta-g (under promolecular approximation): 0.7454960448E-01 + Delta-g (under Hirshfeld partition): 0.8744432881E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6055245710E+02 + ESP from electrons: -0.4946542342E+02 + Total ESP: 0.1108703368E+02 a.u. ( 0.3016935E+03 eV, 0.6957225E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8847089727E-16 -0.7112366252E-16 0.4857225733E-16 + Norm of gradient is: 0.1234703981E-15 + + Components of Laplacian in x/y/z are: + 0.9818227460E-01 0.5620386053E-01 0.2960828034E-04 + Total: 0.1544157434E+00 + + Hessian matrix: + 0.9818227460E-01 0.1180722579E+00 -0.8300071023E-01 + 0.1180722579E+00 0.5620386053E-01 -0.7301041945E-01 + -0.8300071023E-01 -0.7301041945E-01 0.2960828034E-04 + Eigenvalues of Hessian: -0.5027106823E-01 -0.4195576745E-01 0.2466425791E+00 + Eigenvectors(columns) of Hessian: + 0.1011083858E+00 -0.7098598181E+00 -0.6970481568E+00 + 0.4839267204E+00 0.6472573080E+00 -0.5889591722E+00 + 0.8692479644E+00 -0.2777715173E+00 0.4089632753E+00 + Determinant of Hessian: 0.5202089699E-03 + Ellipticity of electron density: 0.198192 + eta index: 0.203822 + + ---------------- CP 41, Type (3,-1) ---------------- + Position (Bohr): 1.820953559613 -1.674096741036 -0.686511478534 + Position (Angstrom): 0.963607125860 -0.885893844203 -0.363286229463 + Density of all electrons: 0.5197109593E-01 + Density of Alpha electrons: 0.2598554797E-01 + Density of Beta electrons: 0.2598554797E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4649433911E-01 + G(r) in X,Y,Z: 0.1595319259E-01 0.2562640997E-01 0.4914736558E-02 + Hamiltonian kinetic energy K(r): 0.2293857786E-02 + Potential energy density V(r): -0.4878819690E-01 + Energy density E(r) or H(r): -0.2293857786E-02 + Laplacian of electron density: 0.1768019253E+00 + Electron localization function (ELF): 0.1664513830E+00 + Localized orbital locator (LOL): 0.3088973549E+00 + Local information entropy: 0.1615146502E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2628074009E+00 + Sign(lambda2)*rho: -0.5197109593E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4553728499E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4106686415E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5480775397E-02 + Wavefunction value for orbital 1 : -0.2382230641E-05 + Average local ionization energy (ALIE): 0.5735375878E+00 + Delta-g (under promolecular approximation): 0.7572119570E-01 + Delta-g (under Hirshfeld partition): 0.1141683541E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6252983586E+02 + ESP from electrons: -0.5076771347E+02 + Total ESP: 0.1176212239E+02 a.u. ( 0.3200636E+03 eV, 0.7380849E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1344410694E-16 0.2081668171E-16 -0.2168404345E-17 + Norm of gradient is: 0.2487529349E-16 + + Components of Laplacian in x/y/z are: + 0.6142438702E-01 0.1749116927E+00 -0.5953415439E-01 + Total: 0.1768019253E+00 + + Hessian matrix: + 0.6142438702E-01 -0.1624588135E+00 -0.1870807765E-02 + -0.1624588135E+00 0.1749116927E+00 0.5965528049E-02 + -0.1870807765E-02 0.5965528049E-02 -0.5953415439E-01 + Eigenvalues of Hessian: -0.6022427640E-01 -0.5332636574E-01 0.2903525674E+00 + Eigenvectors(columns) of Hessian: + 0.2288822812E+00 0.7827337035E+00 -0.5787407458E+00 + 0.1823977063E+00 0.5495095864E+00 0.8153344658E+00 + -0.9562133538E+00 0.2921765971E+00 0.1699582446E-01 + Determinant of Hessian: 0.9324794041E-03 + Ellipticity of electron density: 0.129353 + eta index: 0.207418 + + ---------------- CP 42, Type (3,-1) ---------------- + Connected atoms: 7(C ) -- 8(C ) + Position (Bohr): 4.850555339220 -2.780608483369 -3.619764021909 + Position (Angstrom): 2.566803345739 -1.471434641843 -1.915496629241 + Density of all electrons: 0.2995728271E+00 + Density of Alpha electrons: 0.1497864135E+00 + Density of Beta electrons: 0.1497864135E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7850543538E-01 + G(r) in X,Y,Z: 0.3748339313E-01 0.1474289580E-01 0.2627914645E-01 + Hamiltonian kinetic energy K(r): 0.2748540324E+00 + Potential energy density V(r): -0.3533594678E+00 + Energy density E(r) or H(r): -0.2748540324E+00 + Laplacian of electron density: -0.7853943880E+00 + Electron localization function (ELF): 0.9600904350E+00 + Localized orbital locator (LOL): 0.8306629633E+00 + Local information entropy: 0.7408781819E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2995728271E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2088389811E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3536992515E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9383624014E-02 + Wavefunction value for orbital 1 : -0.4921938217E-06 + Average local ionization energy (ALIE): 0.5667729224E+00 + Delta-g (under promolecular approximation): 0.3788564103E+00 + Delta-g (under Hirshfeld partition): 0.5465469895E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4938703195E+02 + ESP from electrons: -0.4395285867E+02 + Total ESP: 0.5434173274E+01 a.u. ( 0.1478714E+03 eV, 0.3409998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8500145032E-16 0.1214306433E-16 -0.3642919300E-16 + Norm of gradient is: 0.9327264696E-16 + + Components of Laplacian in x/y/z are: + -0.5357913034E+00 0.1501981903E-01 -0.2646229037E+00 + Total: -0.7853943880E+00 + + Hessian matrix: + -0.5357913034E+00 0.1564817078E+00 -0.6916047582E-01 + 0.1564817078E+00 0.1501981903E-01 -0.4392048859E+00 + -0.6916047582E-01 -0.4392048859E+00 -0.2646229037E+00 + Eigenvalues of Hessian: -0.6134049165E+00 -0.5390999511E+00 0.3671104796E+00 + Eigenvectors(columns) of Hessian: + 0.6006142880E+00 -0.7784809739E+00 -0.1822905654E+00 + -0.5530829518E+00 -0.2398908743E+00 -0.7978418495E+00 + -0.5773748570E+00 -0.5800170184E+00 0.5746464416E+00 + Determinant of Hessian: 0.1213985018E+00 + Ellipticity of electron density: 0.137832 + eta index: 1.670900 + + ---------------- CP 43, Type (3,-1) ---------------- + Connected atoms: 26(O ) -- 36(S ) + Position (Bohr): -2.626020754917 0.911968953376 4.389648820102 + Position (Angstrom): -1.389630338861 0.482593187178 2.322902119465 + Density of all electrons: 0.8052391967E-02 + Density of Alpha electrons: 0.4026195983E-02 + Density of Beta electrons: 0.4026195983E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5417178495E-02 + G(r) in X,Y,Z: 0.7028756567E-03 0.1859615751E-02 0.2854687087E-02 + Hamiltonian kinetic energy K(r): -0.3820043667E-03 + Potential energy density V(r): -0.5035174128E-02 + Energy density E(r) or H(r): 0.3820043667E-03 + Laplacian of electron density: 0.2319673145E-01 + Electron localization function (ELF): 0.2845773645E-01 + Localized orbital locator (LOL): 0.1463665143E+00 + Local information entropy: 0.3046542840E-03 + Reduced density gradient (RDG): 0.1223416677E-14 + Reduced density gradient with promolecular approximation: 0.1161816498E+00 + Sign(lambda2)*rho: -0.8052391967E-02 + Sign(lambda2)*rho with promolecular approximation: -0.7182691082E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2464937625E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3552725701E-03 + Wavefunction value for orbital 1 : 0.9671456736E-04 + Average local ionization energy (ALIE): 0.3391789905E+00 + Delta-g (under promolecular approximation): 0.1514243339E-01 + Delta-g (under Hirshfeld partition): 0.1633745618E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4438166241E+02 + ESP from electrons: -0.3967566510E+02 + Total ESP: 0.4705997315E+01 a.u. ( 0.1280567E+03 eV, 0.2953060E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1355252716E-17 0.7697835425E-17 -0.9649399335E-17 + Norm of gradient is: 0.1241790190E-16 + + Components of Laplacian in x/y/z are: + -0.2598546577E-02 0.8629504170E-02 0.1716577385E-01 + Total: 0.2319673145E-01 + + Hessian matrix: + -0.2598546577E-02 0.5006125044E-02 -0.6154581914E-02 + 0.5006125044E-02 0.8629504170E-02 -0.1732026729E-01 + -0.6154581914E-02 -0.1732026729E-01 0.1716577385E-01 + Eigenvalues of Hessian: -0.4974929126E-02 -0.4355659352E-02 0.3252731993E-01 + Eigenvectors(columns) of Hessian: + -0.2292036806E+00 0.9481262615E+00 -0.2202776999E+00 + 0.7965623201E+00 0.5264121629E-01 -0.6022602199E+00 + 0.5594230447E+00 0.3135051747E+00 0.7673072152E+00 + Determinant of Hessian: 0.7048376368E-06 + Ellipticity of electron density: 0.142176 + eta index: 0.152946 + + ---------------- CP 44, Type (3,-1) ---------------- + Position (Bohr): 1.037646309577 -0.160691480040 1.865832110381 + Position (Angstrom): 0.549098780006 -0.085034269224 0.987355832185 + Density of all electrons: 0.3358310517E-01 + Density of Alpha electrons: 0.1679155259E-01 + Density of Beta electrons: 0.1679155259E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2878299175E-01 + G(r) in X,Y,Z: 0.4695755539E-02 0.3997117861E-02 0.2009011835E-01 + Hamiltonian kinetic energy K(r): -0.8848727638E-03 + Potential energy density V(r): -0.2789811899E-01 + Energy density E(r) or H(r): 0.8848727638E-03 + Laplacian of electron density: 0.1186714581E+00 + Electron localization function (ELF): 0.1083496857E+00 + Localized orbital locator (LOL): 0.2585520885E+00 + Local information entropy: 0.1096820933E-02 + Reduced density gradient (RDG): 0.3250805551E-15 + Reduced density gradient with promolecular approximation: 0.1731074464E+00 + Sign(lambda2)*rho: -0.3358310517E-01 + Sign(lambda2)*rho with promolecular approximation: -0.2913617132E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9109359064E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4410833768E-02 + Wavefunction value for orbital 1 : -0.2724566469E-05 + Average local ionization energy (ALIE): 0.5347462400E+00 + Delta-g (under promolecular approximation): 0.6286163158E-01 + Delta-g (under Hirshfeld partition): 0.7402725198E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5999783202E+02 + ESP from electrons: -0.4922055693E+02 + Total ESP: 0.1077727508E+02 a.u. ( 0.2932646E+03 eV, 0.6762848E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-18 0.0000000000E+00 -0.1647987302E-16 + Norm of gradient is: 0.1650268255E-16 + + Components of Laplacian in x/y/z are: + -0.1640209180E-01 -0.2567644524E-01 0.1607499951E+00 + Total: 0.1186714581E+00 + + Hessian matrix: + -0.1640209180E-01 -0.1416713526E-01 0.6494575199E-01 + -0.1416713526E-01 -0.2567644524E-01 -0.4081890575E-01 + 0.6494575199E-01 -0.4081890575E-01 0.1607499951E+00 + Eigenvalues of Hessian: -0.3782126314E-01 -0.3414384921E-01 0.1906365704E+00 + Eigenvectors(columns) of Hessian: + 0.9419519963E+00 0.1388572404E+00 0.3056879184E+00 + 0.2049258641E+00 -0.9589831533E+00 -0.1958486707E+00 + -0.2659545580E+00 -0.2471234072E+00 0.9317715357E+00 + Determinant of Hessian: 0.2461811098E-03 + Ellipticity of electron density: 0.107704 + eta index: 0.198395 + + ---------------- CP 45, Type (3,-1) ---------------- + Position (Bohr): -0.453222962839 -1.060982472046 -2.452875680490 + Position (Angstrom): -0.239835263392 -0.561447745374 -1.298005911293 + Density of all electrons: 0.5757430845E-01 + Density of Alpha electrons: 0.2878715422E-01 + Density of Beta electrons: 0.2878715422E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778462105E-01 + G(r) in X,Y,Z: 0.1097784111E-01 0.1870437958E-01 0.2810240036E-01 + Hamiltonian kinetic energy K(r): 0.3734435025E-02 + Potential energy density V(r): -0.6151905608E-01 + Energy density E(r) or H(r): -0.3734435025E-02 + Laplacian of electron density: 0.2162007441E+00 + Electron localization function (ELF): 0.1538923577E+00 + Localized orbital locator (LOL): 0.2990085417E+00 + Local information entropy: 0.1767923382E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1991851660E+00 + Sign(lambda2)*rho: -0.5757430845E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5203961768E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1420635610E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6347048116E-02 + Wavefunction value for orbital 1 : 0.1815453159E-05 + Average local ionization energy (ALIE): 0.5828807978E+00 + Delta-g (under promolecular approximation): 0.9858978018E-01 + Delta-g (under Hirshfeld partition): 0.1334273086E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6199725149E+02 + ESP from electrons: -0.5005322264E+02 + Total ESP: 0.1194402885E+02 a.u. ( 0.3250136E+03 eV, 0.7494998E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-17 0.3122502257E-16 -0.5204170428E-17 + Norm of gradient is: 0.3184528986E-16 + + Components of Laplacian in x/y/z are: + -0.1200524168E-01 0.6364295036E-01 0.1645630354E+00 + Total: 0.2162007441E+00 + + Hessian matrix: + -0.1200524168E-01 0.8385799344E-01 0.1055570666E+00 + 0.8385799344E-01 0.6364295036E-01 0.1727268571E+00 + 0.1055570666E+00 0.1727268571E+00 0.1645630354E+00 + Eigenvalues of Hessian: -0.6820136776E-01 -0.6053015220E-01 0.3449322641E+00 + Eigenvectors(columns) of Hessian: + 0.5191300747E+00 0.7782848064E+00 0.3532374919E+00 + -0.7820199457E+00 0.2657513789E+00 0.5637561610E+00 + 0.3448895041E+00 -0.5689015422E+00 0.7465937752E+00 + Determinant of Hessian: 0.1423962884E-02 + Ellipticity of electron density: 0.126734 + eta index: 0.197724 + + ---------------- CP 46, Type (3,+1) ---------------- + Position (Bohr): 3.212643453623 -1.317559585665 -2.111382688123 + Position (Angstrom): 1.700057702414 -0.697222506740 -1.117295602050 + Density of all electrons: 0.1789858065E-01 + Density of Alpha electrons: 0.8949290323E-02 + Density of Beta electrons: 0.8949290323E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1758502371E-01 + G(r) in X,Y,Z: 0.2900724636E-02 0.8800155656E-02 0.5884143419E-02 + Hamiltonian kinetic energy K(r): -0.3652389984E-02 + Potential energy density V(r): -0.1393263373E-01 + Energy density E(r) or H(r): 0.3652389984E-02 + Laplacian of electron density: 0.8494965478E-01 + Electron localization function (ELF): 0.3840702954E-01 + Localized orbital locator (LOL): 0.1666432016E+00 + Local information entropy: 0.6253760659E-03 + Reduced density gradient (RDG): 0.6724114946E-15 + Reduced density gradient with promolecular approximation: 0.2794619085E+00 + Sign(lambda2)*rho: 0.1789858065E-01 + Sign(lambda2)*rho with promolecular approximation: 0.3037020634E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5171514078E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1663461499E-02 + Wavefunction value for orbital 1 : 0.5495825758E-05 + Average local ionization energy (ALIE): 0.5060251041E+00 + Delta-g (under promolecular approximation): 0.3859689313E-01 + Delta-g (under Hirshfeld partition): 0.3524877404E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5502757031E+02 + ESP from electrons: -0.4705044205E+02 + Total ESP: 0.7977128261E+01 a.u. ( 0.2170687E+03 eV, 0.5005728E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1170938346E-16 -0.6396792818E-17 -0.1496198998E-16 + Norm of gradient is: 0.2004718842E-16 + + Components of Laplacian in x/y/z are: + -0.8059379268E-04 0.5680357081E-01 0.2822667777E-01 + Total: 0.8494965478E-01 + + Hessian matrix: + -0.8059379268E-04 0.4539186491E-02 -0.1819940163E-01 + 0.4539186491E-02 0.5680357081E-01 -0.4138975700E-01 + -0.1819940163E-01 -0.4138975700E-01 0.2822667777E-01 + Eigenvalues of Hessian: -0.1388415148E-01 0.1019678053E-01 0.8863702574E-01 + Eigenvectors(columns) of Hessian: + -0.7154223575E+00 -0.6797517627E+00 -0.1615809132E+00 + -0.3182581834E+00 0.5229217512E+00 -0.7907367266E+00 + -0.6219988578E+00 0.5142862852E+00 0.5904464732E+00 + Determinant of Hessian: -0.1254866686E-04 + Ellipticity of electron density: -2.361621 + eta index: 0.156641 + + ---------------- CP 47, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 18(H ) + Position (Bohr): 7.368414438341 -2.840192505366 -6.805564743998 + Position (Angstrom): 3.899197001259 -1.502965148417 -3.601349769849 + Density of all electrons: 0.2853137289E+00 + Density of Alpha electrons: 0.1426568645E+00 + Density of Beta electrons: 0.1426568645E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4157841512E-01 + G(r) in X,Y,Z: 0.1609919836E-01 0.7119823545E-02 0.1835939321E-01 + Hamiltonian kinetic energy K(r): 0.3111667357E+00 + Potential energy density V(r): -0.3527451508E+00 + Energy density E(r) or H(r): -0.3111667357E+00 + Laplacian of electron density: -0.1078353282E+01 + Electron localization function (ELF): 0.9864643210E+00 + Localized orbital locator (LOL): 0.8951667963E+00 + Local information entropy: 0.7106551735E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2853137289E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1850147412E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3213469916E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8231604677E-02 + Wavefunction value for orbital 1 : -0.6443464019E-06 + Average local ionization energy (ALIE): 0.4928576312E+00 + Delta-g (under promolecular approximation): 0.2897888314E+00 + Delta-g (under Hirshfeld partition): 0.5140993466E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3745868029E+02 + ESP from electrons: -0.3369000854E+02 + Total ESP: 0.3768671754E+01 a.u. ( 0.1025508E+03 eV, 0.2364879E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2081668171E-16 0.1353084311E-15 -0.4857225733E-16 + Norm of gradient is: 0.1452617291E-15 + + Components of Laplacian in x/y/z are: + -0.4938376879E+00 0.6495443616E-01 -0.6494700304E+00 + Total: -0.1078353282E+01 + + Hessian matrix: + -0.4938376879E+00 -0.4190268572E+00 -0.1229153011E+00 + -0.4190268572E+00 0.6495443616E-01 0.2365192870E+00 + -0.1229153011E+00 0.2365192870E+00 -0.6494700304E+00 + Eigenvalues of Hessian: -0.7222153551E+00 -0.7157305827E+00 0.3595926556E+00 + Eigenvectors(columns) of Hessian: + -0.4340294079E+00 -0.7772595986E+00 -0.4555063002E+00 + -0.4632120811E+00 -0.2411229988E+00 0.8528154944E+00 + 0.7726920739E+00 -0.5811430253E+00 0.2553815638E+00 + Determinant of Hessian: 0.1858776210E+00 + Ellipticity of electron density: 0.009060 + eta index: 2.008426 + + ---------------- CP 48, Type (3,-1) ---------------- + Connected atoms: 54(O ) -- 56(H ) + Position (Bohr): 2.350927122721 0.791194915644 3.675500701883 + Position (Angstrom): 1.244057057838 0.418682318741 1.944991210094 + Density of all electrons: 0.3399523296E+00 + Density of Alpha electrons: 0.1699761648E+00 + Density of Beta electrons: 0.1699761648E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7196491581E-01 + G(r) in X,Y,Z: 0.2350355654E-01 0.2252066111E-01 0.2594069816E-01 + Hamiltonian kinetic energy K(r): 0.5941880539E+00 + Potential energy density V(r): -0.6661529697E+00 + Energy density E(r) or H(r): -0.5941880539E+00 + Laplacian of electron density: -0.2088892552E+01 + Electron localization function (ELF): 0.9775960537E+00 + Localized orbital locator (LOL): 0.8685351641E+00 + Local information entropy: 0.8251666276E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3399523296E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2153250256E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2681716877E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3748786440E-01 + Wavefunction value for orbital 1 : -0.2897279694E-04 + Average local ionization energy (ALIE): 0.6055614598E+00 + Delta-g (under promolecular approximation): 0.5050936841E+00 + Delta-g (under Hirshfeld partition): 0.7614168436E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5063103098E+02 + ESP from electrons: -0.4273980647E+02 + Total ESP: 0.7891224513E+01 a.u. ( 0.2147311E+03 eV, 0.4951822E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1457167720E-15 -0.2949029909E-15 -0.2983724379E-15 + Norm of gradient is: 0.4441027622E-15 + + Components of Laplacian in x/y/z are: + -0.1252117068E+01 0.7471335850E+00 -0.1583909070E+01 + Total: -0.2088892552E+01 + + Hessian matrix: + -0.1252117068E+01 0.1116708068E+01 -0.2663404536E+00 + 0.1116708068E+01 0.7471335850E+00 -0.6360391185E+00 + -0.2663404536E+00 -0.6360391185E+00 -0.1583909070E+01 + Eigenvalues of Hessian: -0.1763581665E+01 -0.1730564819E+01 0.1405253932E+01 + Eigenvectors(columns) of Hessian: + 0.6671036897E+00 0.6306440642E+00 -0.3965611321E+00 + -0.4475761696E+00 -0.8624559719E-01 -0.8900771143E+00 + -0.5955235005E+00 0.7712650395E+00 0.2247264985E+00 + Determinant of Hessian: 0.4288824302E+01 + Ellipticity of electron density: 0.019079 + eta index: 1.254991 + + ---------------- CP 49, Type (3,-1) ---------------- + Connected atoms: 34(H ) -- 36(S ) + Position (Bohr): -4.631820291592 2.433870587524 5.608122268431 + Position (Angstrom): -2.451053743309 1.287948849205 2.967690500412 + Density of all electrons: 0.3218392989E-02 + Density of Alpha electrons: 0.1609196494E-02 + Density of Beta electrons: 0.1609196494E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2230474945E-02 + G(r) in X,Y,Z: 0.2346215525E-03 0.1588636131E-02 0.4072172611E-03 + Hamiltonian kinetic energy K(r): -0.6219833496E-03 + Potential energy density V(r): -0.1608491595E-02 + Energy density E(r) or H(r): 0.6219833496E-03 + Laplacian of electron density: 0.1140983318E-01 + Electron localization function (ELF): 0.8018457457E-02 + Localized orbital locator (LOL): 0.8282974476E-01 + Local information entropy: 0.1324587237E-03 + Reduced density gradient (RDG): 0.2150675005E-14 + Reduced density gradient with promolecular approximation: 0.6693043173E+00 + Sign(lambda2)*rho: -0.3218392989E-02 + Sign(lambda2)*rho with promolecular approximation: -0.5375314592E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1704866940E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1183792181E-03 + Wavefunction value for orbital 1 : 0.7668895213E-04 + Average local ionization energy (ALIE): 0.3669071007E+00 + Delta-g (under promolecular approximation): 0.7645033208E-02 + Delta-g (under Hirshfeld partition): 0.5920301064E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3624611558E+02 + ESP from electrons: -0.3287905005E+02 + Total ESP: 0.3367065536E+01 a.u. ( 0.9162251E+02 eV, 0.2112867E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1165517335E-17 0.5421010862E-17 -0.2154851818E-17 + Norm of gradient is: 0.5948880213E-17 + + Components of Laplacian in x/y/z are: + -0.7920192997E-03 0.1154152406E-01 0.6603284137E-03 + Total: 0.1140983318E-01 + + Hessian matrix: + -0.7920192997E-03 -0.3783564685E-02 0.1362819803E-02 + -0.3783564685E-02 0.1154152406E-01 -0.5918324299E-02 + 0.1362819803E-02 -0.5918324299E-02 0.6603284137E-03 + Eigenvalues of Hessian: -0.2143710015E-02 -0.1596511834E-02 0.1515005503E-01 + Eigenvectors(columns) of Hessian: + 0.5947495142E+00 0.7659475491E+00 -0.2441257204E+00 + 0.4519488304E+00 -0.6743094562E-01 0.8894916089E+00 + 0.6648422896E+00 -0.6393570360E+00 -0.3862736211E+00 + Determinant of Hessian: 0.5185043322E-07 + Ellipticity of electron density: 0.342746 + eta index: 0.141498 + + ---------------- CP 50, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 9(C ) + Position (Bohr): 5.958754705519 -1.728321981211 -5.454625569686 + Position (Angstrom): 3.153237195521 -0.914588605560 -2.886463545486 + Density of all electrons: 0.2932606941E+00 + Density of Alpha electrons: 0.1466303470E+00 + Density of Beta electrons: 0.1466303470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9036994430E-01 + G(r) in X,Y,Z: 0.3324758680E-01 0.3468115032E-01 0.2244120718E-01 + Hamiltonian kinetic energy K(r): 0.2656558921E+00 + Potential energy density V(r): -0.3560258364E+00 + Energy density E(r) or H(r): -0.2656558921E+00 + Laplacian of electron density: -0.7011437912E+00 + Electron localization function (ELF): 0.9441687856E+00 + Localized orbital locator (LOL): 0.8044112762E+00 + Local information entropy: 0.7275302879E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2932606941E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2091786161E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9222500140E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6753922912E-02 + Wavefunction value for orbital 1 : 0.2196173106E-06 + Average local ionization energy (ALIE): 0.5587594615E+00 + Delta-g (under promolecular approximation): 0.3714522146E+00 + Delta-g (under Hirshfeld partition): 0.5344145562E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4512447119E+02 + ESP from electrons: -0.4056381729E+02 + Total ESP: 0.4560653903E+01 a.u. ( 0.1241017E+03 eV, 0.2861856E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3642919300E-16 -0.2775557562E-16 0.1387778781E-16 + Norm of gradient is: 0.4785447810E-16 + + Components of Laplacian in x/y/z are: + -0.1541914633E+00 -0.5733878438E+00 0.2643551593E-01 + Total: -0.7011437912E+00 + + Hessian matrix: + -0.1541914633E+00 0.7900264291E-02 -0.4168661763E+00 + 0.7900264291E-02 -0.5733878438E+00 0.2409242709E-01 + -0.4168661763E+00 0.2409242709E-01 0.2643551593E-01 + Eigenvalues of Hessian: -0.5787157033E+00 -0.4852905795E+00 0.3628624916E+00 + Eigenvectors(columns) of Hessian: + 0.1733593744E+00 -0.7591175765E+00 -0.6274448441E+00 + -0.9720823448E+00 -0.2341765865E+00 0.1473910542E-01 + 0.1581216058E+00 -0.6073728932E+00 0.7785215003E+00 + Determinant of Hessian: 0.1019082177E+00 + Ellipticity of electron density: 0.192514 + eta index: 1.594862 + + ---------------- CP 51, Type (3,+1) ---------------- + Position (Bohr): -4.117559538952 2.377172122023 5.113960085418 + Position (Angstrom): -2.178918672549 1.257945313368 2.706191134671 + Density of all electrons: 0.3040831602E-02 + Density of Alpha electrons: 0.1520415801E-02 + Density of Beta electrons: 0.1520415801E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2364014010E-02 + G(r) in X,Y,Z: 0.4524600177E-03 0.1312192924E-02 0.5993610682E-03 + Hamiltonian kinetic energy K(r): -0.7397994434E-03 + Potential energy density V(r): -0.1624214566E-02 + Energy density E(r) or H(r): 0.7397994434E-03 + Laplacian of electron density: 0.1241525381E-01 + Electron localization function (ELF): 0.5923318353E-02 + Localized orbital locator (LOL): 0.7194175977E-01 + Local information entropy: 0.1257761230E-03 + Reduced density gradient (RDG): 0.6720432623E-15 + Reduced density gradient with promolecular approximation: 0.6648780477E+00 + Sign(lambda2)*rho: 0.3040831602E-02 + Sign(lambda2)*rho with promolecular approximation: 0.5428054606E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1046854871E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1414892834E-03 + Wavefunction value for orbital 1 : 0.6851100345E-04 + Average local ionization energy (ALIE): 0.3834073331E+00 + Delta-g (under promolecular approximation): 0.7555649102E-02 + Delta-g (under Hirshfeld partition): 0.5666607262E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3837490260E+02 + ESP from electrons: -0.3470552899E+02 + Total ESP: 0.3669373618E+01 a.u. ( 0.9984873E+02 eV, 0.2302569E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1057097118E-17 0.1355252716E-17 -0.1084202172E-18 + Norm of gradient is: 0.1722184422E-17 + + Components of Laplacian in x/y/z are: + 0.1134386437E-02 0.9026982174E-02 0.2253885201E-02 + Total: 0.1241525381E-01 + + Hessian matrix: + 0.1134386437E-02 -0.3223419639E-02 -0.9967145129E-03 + -0.3223419639E-02 0.9026982174E-02 -0.4128669973E-02 + -0.9967145129E-03 -0.4128669973E-02 0.2253885201E-02 + Eigenvalues of Hessian: -0.1810656978E-02 0.2627084791E-02 0.1159882600E-01 + Eigenvectors(columns) of Hessian: + 0.6736402530E+00 0.6986596813E+00 -0.2410051023E+00 + 0.4294880748E+00 -0.1046901384E+00 0.8969838173E+00 + 0.6014555704E+00 -0.7077532230E+00 -0.3705894927E+00 + Determinant of Hessian: -0.5517270872E-07 + Ellipticity of electron density: -1.689227 + eta index: 0.156107 + + ---------------- CP 52, Type (3,-1) ---------------- + Connected atoms: 8(C ) -- 13(N ) + Position (Bohr): 4.650916993831 -0.842097426681 -4.174552456599 + Position (Angstrom): 2.461159282937 -0.445618767560 -2.209078025751 + Density of all electrons: 0.3100283912E+00 + Density of Alpha electrons: 0.1550141956E+00 + Density of Beta electrons: 0.1550141956E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1885998414E+00 + G(r) in X,Y,Z: 0.7097294550E-01 0.4363652082E-01 0.7399037507E-01 + Hamiltonian kinetic energy K(r): 0.4265613443E+00 + Potential energy density V(r): -0.6151611857E+00 + Energy density E(r) or H(r): -0.4265613443E+00 + Laplacian of electron density: -0.9518460117E+00 + Electron localization function (ELF): 0.8237545899E+00 + Localized orbital locator (LOL): 0.6837481266E+00 + Local information entropy: 0.7628823990E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3100283912E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2620997949E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7199145487E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1201144257E-01 + Wavefunction value for orbital 1 : -0.1621331796E-05 + Average local ionization energy (ALIE): 0.6744183216E+00 + Delta-g (under promolecular approximation): 0.3330516961E+00 + Delta-g (under Hirshfeld partition): 0.4724289387E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5168879452E+02 + ESP from electrons: -0.4536942719E+02 + Total ESP: 0.6319367335E+01 a.u. ( 0.1719587E+03 eV, 0.3965466E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1422473250E-15 -0.8326672685E-16 -0.3122502257E-16 + Norm of gradient is: 0.1677577161E-15 + + Components of Laplacian in x/y/z are: + -0.4194392932E+00 0.4386417051E-01 -0.5762708891E+00 + Total: -0.9518460117E+00 + + Hessian matrix: + -0.4194392932E+00 -0.3574580481E+00 -0.6867323984E-01 + -0.3574580481E+00 0.4386417051E-01 0.1934374912E+00 + -0.6867323984E-01 0.1934374912E+00 -0.5762708891E+00 + Eigenvalues of Hessian: -0.6504818161E+00 -0.5872742459E+00 0.2859100502E+00 + Eigenvectors(columns) of Hessian: + -0.4882588078E+00 -0.7430586692E+00 -0.4576758140E+00 + -0.4582683437E+00 -0.2280068528E+00 0.8590710100E+00 + 0.7426933834E+00 -0.6291873244E+00 0.2291939115E+00 + Determinant of Hessian: 0.1092208465E+00 + Ellipticity of electron density: 0.107629 + eta index: 2.275127 + + ---------------- CP 53, Type (3,-1) ---------------- + Position (Bohr): -0.870154699106 1.627649600244 0.834356004405 + Position (Angstrom): -0.460466036727 0.861315075784 0.441522183311 + Density of all electrons: 0.6553240857E-01 + Density of Alpha electrons: 0.3276620429E-01 + Density of Beta electrons: 0.3276620429E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6890229136E-01 + G(r) in X,Y,Z: 0.1881710768E-01 0.2098109390E-01 0.2910408978E-01 + Hamiltonian kinetic energy K(r): 0.2398019774E-02 + Potential energy density V(r): -0.7130031114E-01 + Energy density E(r) or H(r): -0.2398019774E-02 + Laplacian of electron density: 0.2660170863E+00 + Electron localization function (ELF): 0.1645563751E+00 + Localized orbital locator (LOL): 0.3074198210E+00 + Local information entropy: 0.1981550768E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2610503293E+00 + Sign(lambda2)*rho: -0.6553240857E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5296761836E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5223171274E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1045134232E-01 + Wavefunction value for orbital 1 : -0.1209123668E-05 + Average local ionization energy (ALIE): 0.6298814902E+00 + Delta-g (under promolecular approximation): 0.1262738477E+00 + Delta-g (under Hirshfeld partition): 0.1625823613E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6368354533E+02 + ESP from electrons: -0.5149956815E+02 + Total ESP: 0.1218397718E+02 a.u. ( 0.3315429E+03 eV, 0.7645568E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5898059818E-16 -0.1023486851E-15 -0.1110223025E-15 + Norm of gradient is: 0.1621108138E-15 + + Components of Laplacian in x/y/z are: + 0.4990047705E-01 0.6641616532E-01 0.1497004440E+00 + Total: 0.2660170863E+00 + + Hessian matrix: + 0.4990047705E-01 -0.1489696549E+00 -0.1794371640E+00 + -0.1489696549E+00 0.6641616532E-01 0.1980554850E+00 + -0.1794371640E+00 0.1980554850E+00 0.1497004440E+00 + Eigenvalues of Hessian: -0.9495441672E-01 -0.8632512849E-01 0.4472966316E+00 + Eigenvectors(columns) of Hessian: + -0.2330416503E+00 0.8303784718E+00 -0.5061256591E+00 + -0.8323435341E+00 0.9882202870E-01 0.5453791781E+00 + 0.5028874929E+00 0.5483664835E+00 0.6681305032E+00 + Determinant of Hessian: 0.3666469119E-02 + Ellipticity of electron density: 0.099963 + eta index: 0.212285 + + ---------------- CP 54, Type (3,-1) ---------------- + Position (Bohr): 2.262774460629 0.461066400621 -2.254153007220 + Position (Angstrom): 1.197408677978 0.243985831922 -1.192846401309 + Density of all electrons: 0.5097807016E-01 + Density of Alpha electrons: 0.2548903508E-01 + Density of Beta electrons: 0.2548903508E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4553635672E-01 + G(r) in X,Y,Z: 0.2118277265E-01 0.5008158848E-02 0.1934542522E-01 + Hamiltonian kinetic energy K(r): 0.2002173950E-02 + Potential energy density V(r): -0.4753853067E-01 + Energy density E(r) or H(r): -0.2002173950E-02 + Laplacian of electron density: 0.1741367311E+00 + Electron localization function (ELF): 0.1633287708E+00 + Localized orbital locator (LOL): 0.3064830065E+00 + Local information entropy: 0.1587848787E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2393562722E+00 + Sign(lambda2)*rho: -0.5097807016E-01 + Sign(lambda2)*rho with promolecular approximation: -0.4415764841E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1109331288E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4294109016E-02 + Wavefunction value for orbital 1 : 0.1348987490E-05 + Average local ionization energy (ALIE): 0.5645438157E+00 + Delta-g (under promolecular approximation): 0.7503651781E-01 + Delta-g (under Hirshfeld partition): 0.1123452564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6210734980E+02 + ESP from electrons: -0.5044838254E+02 + Total ESP: 0.1165896726E+02 a.u. ( 0.3172566E+03 eV, 0.7316119E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2602085214E-16 0.2168404345E-17 0.2428612866E-16 + Norm of gradient is: 0.3565953966E-16 + + Components of Laplacian in x/y/z are: + 0.1296417730E+00 -0.5653835365E-01 0.1010333118E+00 + Total: 0.1741367311E+00 + + Hessian matrix: + 0.1296417730E+00 0.8695997764E-02 -0.1777190118E+00 + 0.8695997764E-02 -0.5653835365E-01 -0.7460205804E-02 + -0.1777190118E+00 -0.7460205804E-02 0.1010333118E+00 + Eigenvalues of Hessian: -0.6298446306E-01 -0.5688408980E-01 0.2940052839E+00 + Eigenvectors(columns) of Hessian: + 0.6781813136E+00 -0.2222066428E-01 -0.7345586076E+00 + -0.6803182865E-01 -0.9971488810E+00 -0.3264627786E-01 + 0.7317388716E+00 -0.7211346093E-01 0.6777594504E+00 + Determinant of Hessian: 0.1053366204E-02 + Ellipticity of electron density: 0.107242 + eta index: 0.214229 + + ---------------- CP 55, Type (3,-1) ---------------- + Connected atoms: 28(O ) -- 56(H ) + Position (Bohr): 2.531430381959 1.861580607392 2.552183710372 + Position (Angstrom): 1.339575269120 0.985106033691 1.350557457567 + Density of all electrons: 0.3230990339E-01 + Density of Alpha electrons: 0.1615495170E-01 + Density of Beta electrons: 0.1615495170E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2597325359E-01 + G(r) in X,Y,Z: 0.2595469191E-02 0.1167435291E-01 0.1170343149E-01 + Hamiltonian kinetic energy K(r): -0.9199583024E-03 + Potential energy density V(r): -0.2505329529E-01 + Energy density E(r) or H(r): 0.9199583024E-03 + Laplacian of electron density: 0.1075728476E+00 + Electron localization function (ELF): 0.1159677157E+00 + Localized orbital locator (LOL): 0.2659622777E+00 + Local information entropy: 0.1059762766E-02 + Reduced density gradient (RDG): 0.5628821612E-15 + Reduced density gradient with promolecular approximation: 0.2842960919E+00 + Sign(lambda2)*rho: -0.3230990339E-01 + Sign(lambda2)*rho with promolecular approximation: -0.3984515298E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3587147923E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2114655266E-02 + Wavefunction value for orbital 1 : 0.1298262029E-05 + Average local ionization energy (ALIE): 0.5038876358E+00 + Delta-g (under promolecular approximation): 0.6778331493E-01 + Delta-g (under Hirshfeld partition): 0.6451673633E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5039567799E+02 + ESP from electrons: -0.4347978212E+02 + Total ESP: 0.6915895873E+01 a.u. ( 0.1881911E+03 eV, 0.4339794E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1214306433E-16 -0.2862293735E-16 0.1767249541E-16 + Norm of gradient is: 0.3576371972E-16 + + Components of Laplacian in x/y/z are: + -0.3510654722E-01 0.6614229954E-01 0.7653709527E-01 + Total: 0.1075728476E+00 + + Hessian matrix: + -0.3510654722E-01 0.2534902885E-01 -0.2185041537E-01 + 0.2534902885E-01 0.6614229954E-01 -0.1120536947E+00 + -0.2185041537E-01 -0.1120536947E+00 0.7653709527E-01 + Eigenvalues of Hessian: -0.4368610992E-01 -0.3721815509E-01 0.1884771126E+00 + Eigenvectors(columns) of Hessian: + 0.6568578732E+00 0.7394706988E+00 -0.1473798498E+00 + -0.6074118432E+00 0.4031288745E+00 -0.6844983297E+00 + -0.4467533852E+00 0.5391383832E+00 0.7139616352E+00 + Determinant of Hessian: 0.3064480310E-03 + Ellipticity of electron density: 0.173785 + eta index: 0.231785 + + ---------------- CP 56, Type (3,-1) ---------------- + Position (Bohr): 1.747278729452 1.977375393671 0.265731537199 + Position (Angstrom): 0.924620084721 1.046381995731 0.140619073704 + Density of all electrons: 0.6514843051E-01 + Density of Alpha electrons: 0.3257421526E-01 + Density of Beta electrons: 0.3257421526E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7483700411E-01 + G(r) in X,Y,Z: 0.2365465918E-01 0.3743095656E-01 0.1375138837E-01 + Hamiltonian kinetic energy K(r): 0.1889521211E-02 + Potential energy density V(r): -0.7672652532E-01 + Energy density E(r) or H(r): -0.1889521211E-02 + Laplacian of electron density: 0.2917899316E+00 + Electron localization function (ELF): 0.1406959836E+00 + Localized orbital locator (LOL): 0.2881005629E+00 + Local information entropy: 0.1971327287E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.2752168984E+00 + Sign(lambda2)*rho: -0.6514843051E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5506688781E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4142904627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8755305546E-02 + Wavefunction value for orbital 1 : -0.4444147580E-05 + Average local ionization energy (ALIE): 0.6603648106E+00 + Delta-g (under promolecular approximation): 0.1290144582E+00 + Delta-g (under Hirshfeld partition): 0.1614046026E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6380641828E+02 + ESP from electrons: -0.5150487579E+02 + Total ESP: 0.1230154249E+02 a.u. ( 0.3347420E+03 eV, 0.7719341E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6418476861E-16 0.9454242944E-16 0.1561251128E-16 + Norm of gradient is: 0.1153330221E-15 + + Components of Laplacian in x/y/z are: + 0.8960905891E-01 0.2162933245E+00 -0.1411245184E-01 + Total: 0.2917899316E+00 + + Hessian matrix: + 0.8960905891E-01 0.2255820562E+00 0.1132411190E+00 + 0.2255820562E+00 0.2162933245E+00 0.1437043304E+00 + 0.1132411190E+00 0.1437043304E+00 -0.1411245184E-01 + Eigenvalues of Hessian: -0.8685664248E-01 -0.7947455150E-01 0.4581211256E+00 + Eigenvectors(columns) of Hessian: + -0.5902173178E+00 0.5764909584E+00 0.5650678655E+00 + 0.5750497896E-01 -0.6681915035E+00 0.7417636363E+00 + 0.8051935762E+00 0.4702959596E+00 0.3612270965E+00 + Determinant of Hessian: 0.3162360976E-02 + Ellipticity of electron density: 0.092886 + eta index: 0.189593 + + ---------------- CP 57, Type (3,-1) ---------------- + Connected atoms: 9(C ) -- 10(C ) + Position (Bohr): 7.017248469594 -0.668874879841 -7.162888523945 + Position (Angstrom): 3.713367973353 -0.353953343357 -3.790437371111 + Density of all electrons: 0.3237073395E+00 + Density of Alpha electrons: 0.1618536697E+00 + Density of Beta electrons: 0.1618536697E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1113015353E+00 + G(r) in X,Y,Z: 0.5462894426E-01 0.1659441066E-01 0.4007818038E-01 + Hamiltonian kinetic energy K(r): 0.3236001916E+00 + Potential energy density V(r): -0.4349017269E+00 + Energy density E(r) or H(r): -0.3236001916E+00 + Laplacian of electron density: -0.8491946253E+00 + Electron localization function (ELF): 0.9393808664E+00 + Localized orbital locator (LOL): 0.7974439731E+00 + Local information entropy: 0.7914780865E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3237073395E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2299323829E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8460942936E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6724267490E-02 + Wavefunction value for orbital 1 : 0.3898196157E-06 + Average local ionization energy (ALIE): 0.5693261478E+00 + Delta-g (under promolecular approximation): 0.4085573183E+00 + Delta-g (under Hirshfeld partition): 0.5754634038E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4061154314E+02 + ESP from electrons: -0.3661654019E+02 + Total ESP: 0.3995002953E+01 a.u. ( 0.1087096E+03 eV, 0.2506904E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1682681772E-15 0.6591949209E-16 0.2081668171E-15 + Norm of gradient is: 0.2756682474E-15 + + Components of Laplacian in x/y/z are: + -0.5576328128E+00 0.4258470168E-01 -0.3341465142E+00 + Total: -0.8491946253E+00 + + Hessian matrix: + -0.5576328128E+00 0.1722742333E+00 -0.4590480265E-01 + 0.1722742333E+00 0.4258470168E-01 -0.4264167648E+00 + -0.4590480265E-01 -0.4264167648E+00 -0.3341465142E+00 + Eigenvalues of Hessian: -0.6564368281E+00 -0.5448030558E+00 0.3520452586E+00 + Eigenvectors(columns) of Hessian: + 0.6212923880E+00 -0.7617439760E+00 -0.1836896393E+00 + -0.5139392206E+00 -0.2191854749E+00 -0.8293516776E+00 + -0.5914915436E+00 -0.6096751943E+00 0.5276683724E+00 + Determinant of Hessian: 0.1259015198E+00 + Ellipticity of electron density: 0.204907 + eta index: 1.864638 + + ---------------- CP 58, Type (3,-1) ---------------- + Position (Bohr): -0.694669072746 1.934205121258 -2.126766820204 + Position (Angstrom): -0.367603042416 1.023537271382 -1.125436534157 + Density of all electrons: 0.6085375623E-01 + Density of Alpha electrons: 0.3042687812E-01 + Density of Beta electrons: 0.3042687812E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4944000764E-01 + G(r) in X,Y,Z: 0.1123974550E-01 0.1989664017E-01 0.1830362198E-01 + Hamiltonian kinetic energy K(r): 0.6353837799E-02 + Potential energy density V(r): -0.5579384544E-01 + Energy density E(r) or H(r): -0.6353837799E-02 + Laplacian of electron density: 0.1723446794E+00 + Electron localization function (ELF): 0.2300782941E+00 + Localized orbital locator (LOL): 0.3534902583E+00 + Local information entropy: 0.1856410552E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1139620665E+00 + Sign(lambda2)*rho: -0.6085375623E-01 + Sign(lambda2)*rho with promolecular approximation: -0.5047268624E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2395937355E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4637267355E-02 + Wavefunction value for orbital 1 : 0.6193224214E-05 + Average local ionization energy (ALIE): 0.5571711672E+00 + Delta-g (under promolecular approximation): 0.1036100393E+00 + Delta-g (under Hirshfeld partition): 0.1424140005E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6143169123E+02 + ESP from electrons: -0.4966605988E+02 + Total ESP: 0.1176563135E+02 a.u. ( 0.3201591E+03 eV, 0.7383051E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-16 -0.5204170428E-17 -0.5204170428E-17 + Norm of gradient is: 0.1884392033E-16 + + Components of Laplacian in x/y/z are: + -0.8120919185E-02 0.1045154213E+00 0.7595017720E-01 + Total: 0.1723446794E+00 + + Hessian matrix: + -0.8120919185E-02 -0.1155564844E+00 0.1063237657E+00 + -0.1155564844E+00 0.1045154213E+00 -0.1745439005E+00 + 0.1063237657E+00 -0.1745439005E+00 0.7595017720E-01 + Eigenvalues of Hessian: -0.8489674522E-01 -0.7959918866E-01 0.3368406132E+00 + Eigenvectors(columns) of Hessian: + 0.1881454251E-01 0.9099451680E+00 -0.4143015862E+00 + 0.6837181791E+00 0.2906319744E+00 0.6693747135E+00 + 0.7295035741E+00 -0.2958595051E+00 -0.6166779456E+00 + Determinant of Hessian: 0.2276271867E-02 + Ellipticity of electron density: 0.066553 + eta index: 0.252038 + + ---------------- CP 59, Type (3,+1) ---------------- + Position (Bohr): 5.588016318733 0.440374190868 -5.791978074802 + Position (Angstrom): 2.957050890028 0.233035986077 -3.064982803235 + Density of all electrons: 0.2246434422E-01 + Density of Alpha electrons: 0.1123217211E-01 + Density of Beta electrons: 0.1123217211E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3564282906E-01 + G(r) in X,Y,Z: 0.8375259081E-02 0.1684991102E-01 0.1041765895E-01 + Hamiltonian kinetic energy K(r): -0.9886868345E-02 + Potential energy density V(r): -0.2575596071E-01 + Energy density E(r) or H(r): 0.9886868345E-02 + Laplacian of electron density: 0.1821187896E+00 + Electron localization function (ELF): 0.2032407407E-01 + Localized orbital locator (LOL): 0.1259307621E+00 + Local information entropy: 0.7664107245E-03 + Reduced density gradient (RDG): 0.9075781678E-15 + Reduced density gradient with promolecular approximation: 0.7986262952E-02 + Sign(lambda2)*rho: 0.2246434422E-01 + Sign(lambda2)*rho with promolecular approximation: 0.5782473366E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2410759417E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1798038279E-02 + Wavefunction value for orbital 1 : 0.4346192738E-06 + Average local ionization energy (ALIE): 0.6829985163E+00 + Delta-g (under promolecular approximation): 0.9482810542E-01 + Delta-g (under Hirshfeld partition): 0.4654215046E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4336011958E+02 + ESP from electrons: -0.3931935376E+02 + Total ESP: 0.4040765818E+01 a.u. ( 0.1099548E+03 eV, 0.2535621E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1127570259E-16 0.3295974604E-16 0.9540979118E-17 + Norm of gradient is: 0.3611809257E-16 + + Components of Laplacian in x/y/z are: + 0.3069968937E-01 0.1021632259E+00 0.4925587430E-01 + Total: 0.1821187896E+00 + + Hessian matrix: + 0.3069968937E-01 -0.2541087568E-01 -0.5273139621E-01 + -0.2541087568E-01 0.1021632259E+00 -0.1271612224E-01 + -0.5273139621E-01 -0.1271612224E-01 0.4925587430E-01 + Eigenvalues of Hessian: -0.1984434208E-01 0.9114259615E-01 0.1108205355E+00 + Eigenvectors(columns) of Hessian: + -0.7551138390E+00 -0.5342309279E+00 0.3800005339E+00 + -0.2215774980E+00 -0.3375504152E+00 -0.9148568902E+00 + -0.6170141834E+00 0.7750206661E+00 -0.1365154375E+00 + Determinant of Hessian: -0.2004372079E-03 + Ellipticity of electron density: -1.217729 + eta index: 0.179067 + + ---------------- CP 60, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 26(O ) + Position (Bohr): -1.966949449257 4.202943429513 2.590109445318 + Position (Angstrom): -1.040864823545 2.224101881613 1.370626892207 + Density of all electrons: 0.3360701384E+00 + Density of Alpha electrons: 0.1680350692E+00 + Density of Beta electrons: 0.1680350692E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4986987039E+00 + G(r) in X,Y,Z: 0.1316977382E+00 0.2295842229E+00 0.1374167429E+00 + Hamiltonian kinetic energy K(r): 0.5612385977E+00 + Potential energy density V(r): -0.1059937302E+01 + Energy density E(r) or H(r): -0.5612385977E+00 + Laplacian of electron density: -0.2501595751E+00 + Electron localization function (ELF): 0.4665911973E+00 + Localized orbital locator (LOL): 0.4832819197E+00 + Local information entropy: 0.8171419097E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3360701384E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3294297486E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7111711608E-09 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3745909737E-02 + Wavefunction value for orbital 1 : -0.7774006216E-05 + Average local ionization energy (ALIE): 0.1072133779E+01 + Delta-g (under promolecular approximation): 0.3476852999E+00 + Delta-g (under Hirshfeld partition): 0.4528981680E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5242099661E+02 + ESP from electrons: -0.4534444137E+02 + Total ESP: 0.7076555235E+01 a.u. ( 0.1925629E+03 eV, 0.4440609E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 0.1576516695E-13 0.4257011410E-14 + Norm of gradient is: 0.1632998656E-13 + + Components of Laplacian in x/y/z are: + -0.7681748918E+00 0.1139178479E+01 -0.6211631619E+00 + Total: -0.2501595751E+00 + + Hessian matrix: + -0.7681748918E+00 -0.9915720509E-02 0.1819008943E-02 + -0.9915720509E-02 0.1139178479E+01 0.5191597754E+00 + 0.1819008943E-02 0.5191597754E+00 -0.6211631619E+00 + Eigenvalues of Hessian: -0.7706606759E+00 -0.7604213788E+00 0.1280922480E+01 + Eigenvectors(columns) of Hessian: + 0.8724399520E+00 0.4887012023E+00 -0.4434523363E-02 + 0.1324118861E+00 -0.2276307533E+00 0.9647027172E+00 + -0.4704419438E+00 0.8422323759E+00 0.2633040115E+00 + Determinant of Hessian: 0.7506549707E+00 + Ellipticity of electron density: 0.013465 + eta index: 0.601645 + + ---------------- CP 61, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 34(H ) + Position (Bohr): -5.044002861553 5.120350856150 4.482569865967 + Position (Angstrom): -2.669171366063 2.709572984902 2.372073819350 + Density of all electrons: 0.2789194095E+00 + Density of Alpha electrons: 0.1394597047E+00 + Density of Beta electrons: 0.1394597047E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4071262491E-01 + G(r) in X,Y,Z: 0.1403881690E-01 0.8899268979E-02 0.1777453904E-01 + Hamiltonian kinetic energy K(r): 0.3016496820E+00 + Potential energy density V(r): -0.3423623069E+00 + Energy density E(r) or H(r): -0.3016496820E+00 + Laplacian of electron density: -0.1043748228E+01 + Electron localization function (ELF): 0.9860099312E+00 + Localized orbital locator (LOL): 0.8935859543E+00 + Local information entropy: 0.6970189231E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2789194095E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1812221408E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7896807252E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9805385533E-02 + Wavefunction value for orbital 1 : -0.1153169394E-04 + Average local ionization energy (ALIE): 0.4455613787E+00 + Delta-g (under promolecular approximation): 0.2957060266E+00 + Delta-g (under Hirshfeld partition): 0.5124679160E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3755059965E+02 + ESP from electrons: -0.3355333498E+02 + Total ESP: 0.3997264674E+01 a.u. ( 0.1087711E+03 eV, 0.2508324E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1561251128E-16 0.1439820485E-15 0.4423544864E-16 + Norm of gradient is: 0.1514310263E-15 + + Components of Laplacian in x/y/z are: + -0.3373460210E+00 -0.1275485301E+00 -0.5788536773E+00 + Total: -0.1043748228E+01 + + Hessian matrix: + -0.3373460210E+00 0.4491909104E+00 -0.2010024292E+00 + 0.4491909104E+00 -0.1275485301E+00 -0.2563718336E+00 + -0.2010024292E+00 -0.2563718336E+00 -0.5788536773E+00 + Eigenvalues of Hessian: -0.6955692632E+00 -0.6920246063E+00 0.3438456410E+00 + Eigenvectors(columns) of Hessian: + 0.3934515591E+00 -0.7087096829E+00 -0.5855992282E+00 + -0.6182437009E+00 0.2674648735E+00 -0.7390786614E+00 + -0.6804194272E+00 -0.6528346857E+00 0.3329208258E+00 + Determinant of Hessian: 0.1655104588E+00 + Ellipticity of electron density: 0.005122 + eta index: 2.022911 + + ---------------- CP 62, Type (3,+1) ---------------- + Position (Bohr): 0.397273331562 3.838711809643 1.671167897565 + Position (Angstrom): 0.210227993562 2.031358808887 0.884343966984 + Density of all electrons: 0.1507516306E-01 + Density of Alpha electrons: 0.7537581532E-02 + Density of Beta electrons: 0.7537581532E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1697934634E-01 + G(r) in X,Y,Z: 0.8666883413E-02 0.6203725651E-02 0.2108737277E-02 + Hamiltonian kinetic energy K(r): -0.2596565204E-02 + Potential energy density V(r): -0.1438278114E-01 + Energy density E(r) or H(r): 0.2596565204E-02 + Laplacian of electron density: 0.7830364619E-01 + Electron localization function (ELF): 0.2360210470E-01 + Localized orbital locator (LOL): 0.1346240021E+00 + Local information entropy: 0.5361027078E-03 + Reduced density gradient (RDG): 0.7087584729E-15 + Reduced density gradient with promolecular approximation: 0.3197668979E+00 + Sign(lambda2)*rho: 0.1507516306E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2779641406E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8105516473E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1481675768E-02 + Wavefunction value for orbital 1 : 0.2998748037E-06 + Average local ionization energy (ALIE): 0.5254441913E+00 + Delta-g (under promolecular approximation): 0.3820379637E-01 + Delta-g (under Hirshfeld partition): 0.3003603929E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5223479073E+02 + ESP from electrons: -0.4553209073E+02 + Total ESP: 0.6702700001E+01 a.u. ( 0.1823897E+03 eV, 0.4206011E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1734723476E-17 -0.1214306433E-16 -0.2358139725E-17 + Norm of gradient is: 0.1249096073E-16 + + Components of Laplacian in x/y/z are: + 0.5412720131E-01 0.2850454271E-01 -0.4328097837E-02 + Total: 0.7830364619E-01 + + Hessian matrix: + 0.5412720131E-01 0.5839063249E-02 -0.1816540757E-01 + 0.5839063249E-02 0.2850454271E-01 0.5490497916E-02 + -0.1816540757E-01 0.5490497916E-02 -0.4328097837E-02 + Eigenvalues of Hessian: -0.1072798039E-01 0.2916923390E-01 0.5986239267E-01 + Eigenvectors(columns) of Hessian: + 0.2800858426E+00 -0.8021879883E-01 -0.9566174079E+00 + -0.1738115702E+00 0.9757949442E+00 -0.1327168598E+00 + 0.9441088173E+00 0.2034432872E+00 0.2593633937E+00 + Determinant of Hessian: -0.1873255712E-04 + Ellipticity of electron density: -1.367784 + eta index: 0.179211 + + ---------------- CP 63, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 13(N ) + Position (Bohr): 4.245679251533 1.849587782189 -4.667507128828 + Position (Angstrom): 2.246716704715 0.978759703899 -2.469938404303 + Density of all electrons: 0.3422932705E+00 + Density of Alpha electrons: 0.1711466353E+00 + Density of Beta electrons: 0.1711466353E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3477901194E+00 + G(r) in X,Y,Z: 0.1123593798E+00 0.1193296619E+00 0.1161010778E+00 + Hamiltonian kinetic energy K(r): 0.5755151316E+00 + Potential energy density V(r): -0.9233052511E+00 + Energy density E(r) or H(r): -0.5755151316E+00 + Laplacian of electron density: -0.9109000487E+00 + Electron localization function (ELF): 0.6565852923E+00 + Localized orbital locator (LOL): 0.5803196364E+00 + Local information entropy: 0.8299977152E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3422932705E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3117176517E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2134663705E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1102443239E-01 + Wavefunction value for orbital 1 : -0.5262594748E-06 + Average local ionization energy (ALIE): 0.8384269467E+00 + Delta-g (under promolecular approximation): 0.3194667436E+00 + Delta-g (under Hirshfeld partition): 0.4511090982E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5073751077E+02 + ESP from electrons: -0.4410204494E+02 + Total ESP: 0.6635465831E+01 a.u. ( 0.1805602E+03 eV, 0.4163821E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4597017211E-16 -0.1734723476E-15 0.1630640067E-15 + Norm of gradient is: 0.2424784164E-15 + + Components of Laplacian in x/y/z are: + -0.6587061035E+00 0.1195879996E+00 -0.3717819448E+00 + Total: -0.9109000487E+00 + + Hessian matrix: + -0.6587061035E+00 0.2121186382E+00 -0.9675269719E-01 + 0.2121186382E+00 0.1195879996E+00 -0.5323486436E+00 + -0.9675269719E-01 -0.5323486436E+00 -0.3717819448E+00 + Eigenvalues of Hessian: -0.7408908997E+00 -0.6759981926E+00 0.5059890436E+00 + Eigenvectors(columns) of Hessian: + -0.6502801166E+00 -0.7343638564E+00 -0.1945391898E+00 + 0.5091326931E+00 -0.2312153779E+00 -0.8290496667E+00 + 0.5638436581E+00 -0.6381607755E+00 0.5242434108E+00 + Determinant of Hessian: 0.2534200126E+00 + Ellipticity of electron density: 0.095995 + eta index: 1.464243 + + ---------------- CP 64, Type (3,-1) ---------------- + Connected atoms: 19(H ) -- 10(C ) + Position (Bohr): 8.067684297440 0.382816415334 -8.846295277268 + Position (Angstrom): 4.269234674965 0.202577722954 -4.681257861649 + Density of all electrons: 0.2843572431E+00 + Density of Alpha electrons: 0.1421786216E+00 + Density of Beta electrons: 0.1421786216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3858846373E-01 + G(r) in X,Y,Z: 0.1158901510E-01 0.1863657429E-01 0.8362874329E-02 + Hamiltonian kinetic energy K(r): 0.3092862196E+00 + Potential energy density V(r): -0.3478746833E+00 + Energy density E(r) or H(r): -0.3092862196E+00 + Laplacian of electron density: -0.1082791023E+01 + Electron localization function (ELF): 0.9881887700E+00 + Localized orbital locator (LOL): 0.9014704354E+00 + Local information entropy: 0.7086187443E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2843572431E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1833084472E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1643950241E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7193204770E-02 + Wavefunction value for orbital 1 : 0.8716303707E-06 + Average local ionization energy (ALIE): 0.4903666975E+00 + Delta-g (under promolecular approximation): 0.2913541975E+00 + Delta-g (under Hirshfeld partition): 0.5161290702E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3368859985E+02 + ESP from electrons: -0.3028539204E+02 + Total ESP: 0.3403207809E+01 a.u. ( 0.9260599E+02 eV, 0.2135547E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5620504062E-15 0.1474514955E-16 0.4544975507E-15 + Norm of gradient is: 0.7229703328E-15 + + Components of Laplacian in x/y/z are: + -0.2948210624E+00 -0.7199548375E+00 -0.6801512341E-01 + Total: -0.1082791023E+01 + + Hessian matrix: + -0.2948210624E+00 -0.8727720927E-02 -0.5252199209E+00 + -0.8727720927E-02 -0.7199548375E+00 0.1125662945E-01 + -0.5252199209E+00 0.1125662945E-01 -0.6801512341E-01 + Eigenvalues of Hessian: -0.7201965786E+00 -0.7186880051E+00 0.3560935603E+00 + Eigenvectors(columns) of Hessian: + 0.1380586159E+00 -0.7658577545E+00 -0.6280141069E+00 + -0.9821006213E+00 -0.1878915813E+00 0.1323341614E-01 + 0.1281334780E+00 -0.6149460575E+00 0.7780894282E+00 + Determinant of Hessian: 0.1843128312E+00 + Ellipticity of electron density: 0.002099 + eta index: 2.022493 + + ---------------- CP 65, Type (3,+1) ---------------- + Position (Bohr): 1.492683775770 2.812895216688 -3.939396660069 + Position (Angstrom): 0.789894237222 1.488520045329 -2.084638937216 + Density of all electrons: 0.6582559622E-02 + Density of Alpha electrons: 0.3291279811E-02 + Density of Beta electrons: 0.3291279811E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5058209989E-02 + G(r) in X,Y,Z: 0.3251777272E-02 0.1194554610E-02 0.6118781063E-03 + Hamiltonian kinetic energy K(r): -0.1248492201E-02 + Potential energy density V(r): -0.3809717787E-02 + Energy density E(r) or H(r): 0.1248492201E-02 + Laplacian of electron density: 0.2522680876E-01 + Electron localization function (ELF): 0.1686643016E-01 + Localized orbital locator (LOL): 0.1160135407E+00 + Local information entropy: 0.2538514624E-03 + Reduced density gradient (RDG): 0.7724272070E-15 + Reduced density gradient with promolecular approximation: 0.3739057475E+00 + Sign(lambda2)*rho: 0.6582559622E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1261791224E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3518252682E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3963052188E-03 + Wavefunction value for orbital 1 : -0.1975222940E-05 + Average local ionization energy (ALIE): 0.4292118206E+00 + Delta-g (under promolecular approximation): 0.1351509459E-01 + Delta-g (under Hirshfeld partition): 0.1135640192E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4871229327E+02 + ESP from electrons: -0.4210478642E+02 + Total ESP: 0.6607506859E+01 a.u. ( 0.1797994E+03 eV, 0.4146277E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4987329993E-17 0.2168404345E-17 0.1572093150E-17 + Norm of gradient is: 0.5660999447E-17 + + Components of Laplacian in x/y/z are: + 0.2331193062E-01 0.3092954184E-02 -0.1178076042E-02 + Total: 0.2522680876E-01 + + Hessian matrix: + 0.2331193062E-01 -0.1079284585E-02 -0.7504395523E-02 + -0.1079284585E-02 0.3092954184E-02 -0.1850006937E-02 + -0.7504395523E-02 -0.1850006937E-02 -0.1178076042E-02 + Eigenvalues of Hessian: -0.3909545229E-02 0.3694840381E-02 0.2544151361E-01 + Eigenvectors(columns) of Hessian: + 0.2652584881E+00 -0.5441083165E-01 -0.9626408447E+00 + 0.2842878563E+00 0.9584344271E+00 0.2416327211E-01 + 0.9213133828E+00 -0.2800766151E+00 0.2697012057E+00 + Determinant of Hessian: -0.3675063679E-06 + Ellipticity of electron density: -2.058109 + eta index: 0.153668 + + ---------------- CP 66, Type (3,+1) ---------------- + Position (Bohr): -1.599852378228 4.290996309829 -0.075794733967 + Position (Angstrom): -0.846605419367 2.270697459230 -0.040108845922 + Density of all electrons: 0.1151529168E-01 + Density of Alpha electrons: 0.5757645841E-02 + Density of Beta electrons: 0.5757645841E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1074491516E-01 + G(r) in X,Y,Z: 0.9690314327E-03 0.3222567875E-02 0.6553315856E-02 + Hamiltonian kinetic energy K(r): -0.1828874195E-02 + Potential energy density V(r): -0.8916040969E-02 + Energy density E(r) or H(r): 0.1828874195E-02 + Laplacian of electron density: 0.5029515744E-01 + Electron localization function (ELF): 0.2398624580E-01 + Localized orbital locator (LOL): 0.1356302949E+00 + Local information entropy: 0.4207454054E-03 + Reduced density gradient (RDG): 0.1069325294E-14 + Reduced density gradient with promolecular approximation: 0.2144199317E+00 + Sign(lambda2)*rho: 0.1151529168E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2057996156E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8947333188E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.8738463505E-03 + Wavefunction value for orbital 1 : 0.5944986872E-06 + Average local ionization energy (ALIE): 0.5187863961E+00 + Delta-g (under promolecular approximation): 0.3191939802E-01 + Delta-g (under Hirshfeld partition): 0.2404958374E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5017586899E+02 + ESP from electrons: -0.4384935380E+02 + Total ESP: 0.6326515187E+01 a.u. ( 0.1721532E+03 eV, 0.3969952E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2276824562E-17 -0.1062518129E-16 0.1344410694E-16 + Norm of gradient is: 0.1728648081E-16 + + Components of Laplacian in x/y/z are: + -0.7271923712E-02 0.1174058145E-01 0.4582649970E-01 + Total: 0.5029515744E-01 + + Hessian matrix: + -0.7271923712E-02 0.2709346003E-02 -0.6349888856E-02 + 0.2709346003E-02 0.1174058145E-01 -0.1657481891E-01 + -0.6349888856E-02 -0.1657481891E-01 0.4582649970E-01 + Eigenvalues of Hessian: -0.8059089346E-02 0.5010982262E-02 0.5334326452E-01 + Eigenvectors(columns) of Hessian: + 0.9935364742E+00 0.9120611168E-02 -0.1131463163E+00 + -0.5110259411E-01 0.9259839157E+00 -0.3740886429E+00 + 0.1013597520E+00 0.3774527815E+00 0.9204648817E+00 + Determinant of Hessian: -0.2154211928E-05 + Ellipticity of electron density: -2.608285 + eta index: 0.151080 + + ---------------- CP 67, Type (3,+3) ---------------- + Position (Bohr): -0.036341964144 4.144450885979 -0.087619097997 + Position (Angstrom): -0.019231339225 2.193148960567 -0.046366029900 + Density of all electrons: 0.7499846549E-02 + Density of Alpha electrons: 0.3749923275E-02 + Density of Beta electrons: 0.3749923275E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7288257526E-02 + G(r) in X,Y,Z: 0.2358800403E-02 0.2479265085E-02 0.2450192038E-02 + Hamiltonian kinetic energy K(r): -0.1122090632E-02 + Potential energy density V(r): -0.6166166894E-02 + Energy density E(r) or H(r): 0.1122090632E-02 + Laplacian of electron density: 0.3364139263E-01 + Electron localization function (ELF): 0.1261899693E-01 + Localized orbital locator (LOL): 0.1016928385E+00 + Local information entropy: 0.2856809370E-03 + Reduced density gradient (RDG): 0.3140520188E-15 + Reduced density gradient with promolecular approximation: 0.2571265989E+00 + Sign(lambda2)*rho: 0.7499846549E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1628631652E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4476070150E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.6457782030E-03 + Wavefunction value for orbital 1 : -0.9524863030E-05 + Average local ionization energy (ALIE): 0.5185323543E+00 + Delta-g (under promolecular approximation): 0.2111235746E-01 + Delta-g (under Hirshfeld partition): 0.1395940895E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5302669743E+02 + ESP from electrons: -0.4575110309E+02 + Total ESP: 0.7275594346E+01 a.u. ( 0.1979790E+03 eV, 0.4565508E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4336808690E-18 0.2602085214E-17 -0.1734723476E-17 + Norm of gradient is: 0.3157244383E-17 + + Components of Laplacian in x/y/z are: + 0.1110263384E-01 0.1058624321E-01 0.1195251558E-01 + Total: 0.3364139263E-01 + + Hessian matrix: + 0.1110263384E-01 -0.1148451719E-02 0.4716180242E-02 + -0.1148451719E-02 0.1058624321E-01 -0.2607997976E-02 + 0.4716180242E-02 -0.2607997976E-02 0.1195251558E-01 + Eigenvalues of Hessian: 0.6540129647E-02 0.9748459055E-02 0.1735280393E-01 + Eigenvectors(columns) of Hessian: + -0.6596994449E+00 0.4506684339E+00 0.6014105130E+00 + 0.2658432461E+00 0.8884471227E+00 -0.3741511441E+00 + 0.7029395500E+00 0.8694637908E-01 0.7059152330E+00 + Determinant of Hessian: 0.1106348596E-05 + Ellipticity of electron density: -0.329111 + eta index: 0.376892 + + ---------------- CP 68, Type (3,-1) ---------------- + Connected atoms: 25(C ) -- 27(C ) + Position (Bohr): -3.174047236051 5.569160628221 3.456074757944 + Position (Angstrom): -1.679633463648 2.947072888313 1.828876001081 + Density of all electrons: 0.2535772181E+00 + Density of Alpha electrons: 0.1267886091E+00 + Density of Beta electrons: 0.1267886091E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6078919753E-01 + G(r) in X,Y,Z: 0.1349714988E-01 0.2331038234E-01 0.2398166531E-01 + Hamiltonian kinetic energy K(r): 0.2079119523E+00 + Potential energy density V(r): -0.2687011499E+00 + Energy density E(r) or H(r): -0.2079119523E+00 + Laplacian of electron density: -0.5884910192E+00 + Electron localization function (ELF): 0.9583622329E+00 + Localized orbital locator (LOL): 0.8275373556E+00 + Local information entropy: 0.6424404326E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2535772181E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806627019E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4091339262E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6430583976E-02 + Wavefunction value for orbital 1 : -0.5029369952E-05 + Average local ionization energy (ALIE): 0.5022176852E+00 + Delta-g (under promolecular approximation): 0.3102121754E+00 + Delta-g (under Hirshfeld partition): 0.4721584664E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4303906592E+02 + ESP from electrons: -0.3862810885E+02 + Total ESP: 0.4410957078E+01 a.u. ( 0.1200282E+03 eV, 0.2767920E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6938893904E-17 0.1040834086E-15 -0.2558717127E-16 + Norm of gradient is: 0.1074067387E-15 + + Components of Laplacian in x/y/z are: + 0.6254720124E-01 -0.3487478490E+00 -0.3022903715E+00 + Total: -0.5884910192E+00 + + Hessian matrix: + 0.6254720124E-01 -0.2589798487E+00 -0.2795268094E+00 + -0.2589798487E+00 -0.3487478490E+00 0.1333166713E+00 + -0.2795268094E+00 0.1333166713E+00 -0.3022903715E+00 + Eigenvalues of Hessian: -0.4738823205E+00 -0.4521099476E+00 0.3375012489E+00 + Eigenvectors(columns) of Hessian: + -0.4575731212E+00 0.3647850800E+00 -0.8108999224E+00 + -0.8874111789E+00 -0.2447136169E+00 0.3906618041E+00 + -0.5593065549E-01 0.8983579972E+00 0.4356887314E+00 + Determinant of Hessian: 0.7230860007E-01 + Ellipticity of electron density: 0.048157 + eta index: 1.404091 + + ---------------- CP 69, Type (3,-1) ---------------- + Connected atoms: 10(C ) -- 11(C ) + Position (Bohr): 6.652450479287 1.543450584592 -7.492109464164 + Position (Angstrom): 3.520325190300 0.816758875521 -3.964653590026 + Density of all electrons: 0.2976078332E+00 + Density of Alpha electrons: 0.1488039166E+00 + Density of Beta electrons: 0.1488039166E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9332964161E-01 + G(r) in X,Y,Z: 0.3978740918E-01 0.1287976599E-01 0.4066246644E-01 + Hamiltonian kinetic energy K(r): 0.2740494052E+00 + Potential energy density V(r): -0.3673790468E+00 + Energy density E(r) or H(r): -0.2740494052E+00 + Laplacian of electron density: -0.7228790543E+00 + Electron localization function (ELF): 0.9433516208E+00 + Localized orbital locator (LOL): 0.8031967173E+00 + Local information entropy: 0.7367281395E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2976078332E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2131412869E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6775764418E-07 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5674461117E-02 + Wavefunction value for orbital 1 : 0.3177704396E-06 + Average local ionization energy (ALIE): 0.5500241607E+00 + Delta-g (under promolecular approximation): 0.3828209084E+00 + Delta-g (under Hirshfeld partition): 0.5404673912E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3974026536E+02 + ESP from electrons: -0.3584883025E+02 + Total ESP: 0.3891435113E+01 a.u. ( 0.1058913E+03 eV, 0.2441914E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1734723476E-16 0.6765421556E-16 -0.1318389842E-15 + Norm of gradient is: 0.1491963042E-15 + + Components of Laplacian in x/y/z are: + -0.3414287893E+00 0.1043659018E+00 -0.4858161668E+00 + Total: -0.7228790543E+00 + + Hessian matrix: + -0.3414287893E+00 -0.3496457564E+00 -0.7219688057E-01 + -0.3496457564E+00 0.1043659018E+00 0.2242436252E+00 + -0.7219688057E-01 0.2242436252E+00 -0.4858161668E+00 + Eigenvalues of Hessian: -0.5848967069E+00 -0.4975696273E+00 0.3595872799E+00 + Eigenvectors(columns) of Hessian: + -0.4672535710E+00 -0.7597826989E+00 -0.4521109940E+00 + -0.4788287671E+00 -0.2124092363E+00 0.8518247051E+00 + 0.7432342243E+00 -0.6145018851E+00 0.2645568388E+00 + Determinant of Hessian: 0.1046495485E+00 + Ellipticity of electron density: 0.175507 + eta index: 1.626578 + + ---------------- CP 70, Type (3,+1) ---------------- + Position (Bohr): 0.610099026711 4.216783934294 -0.781418247806 + Position (Angstrom): 0.322850501330 2.231425961330 -0.413508728923 + Density of all electrons: 0.8390695226E-02 + Density of Alpha electrons: 0.4195347613E-02 + Density of Beta electrons: 0.4195347613E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7156470583E-02 + G(r) in X,Y,Z: 0.2807009164E-02 0.2046285228E-02 0.2303176191E-02 + Hamiltonian kinetic energy K(r): -0.9528546013E-03 + Potential energy density V(r): -0.6203615982E-02 + Energy density E(r) or H(r): 0.9528546013E-03 + Laplacian of electron density: 0.3243730074E-01 + Electron localization function (ELF): 0.1890446191E-01 + Localized orbital locator (LOL): 0.1220413502E+00 + Local information entropy: 0.3162025216E-03 + Reduced density gradient (RDG): 0.5362163087E-15 + Reduced density gradient with promolecular approximation: 0.2454290772E+00 + Sign(lambda2)*rho: 0.8390695226E-02 + Sign(lambda2)*rho with promolecular approximation: 0.1552051378E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3828954316E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5958966586E-03 + Wavefunction value for orbital 1 : -0.7324990699E-05 + Average local ionization energy (ALIE): 0.5061441663E+00 + Delta-g (under promolecular approximation): 0.2123508589E-01 + Delta-g (under Hirshfeld partition): 0.1595423795E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5254240343E+02 + ESP from electrons: -0.4529079336E+02 + Total ESP: 0.7251610065E+01 a.u. ( 0.1973263E+03 eV, 0.4550458E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5204170428E-17 0.2168404345E-18 0.5421010862E-19 + Norm of gradient is: 0.5208968070E-17 + + Components of Laplacian in x/y/z are: + 0.1524791188E-01 0.7066915053E-02 0.1012247381E-01 + Total: 0.3243730074E-01 + + Hessian matrix: + 0.1524791188E-01 -0.6245932406E-02 0.1697385280E-01 + -0.6245932406E-02 0.7066915053E-02 -0.3677710991E-02 + 0.1697385280E-01 -0.3677710991E-02 0.1012247381E-01 + Eigenvalues of Hessian: -0.4642536810E-02 0.5175935953E-02 0.3190390159E-01 + Eigenvectors(columns) of Hessian: + -0.6664252754E+00 0.1260824544E+00 0.7348337002E+00 + -0.1246012400E+00 0.9529019844E+00 -0.2765001612E+00 + 0.7350863101E+00 0.2758278863E+00 0.6193279372E+00 + Determinant of Hessian: -0.7666339481E-06 + Ellipticity of electron density: -1.896946 + eta index: 0.145516 + + ---------------- CP 71, Type (3,-1) ---------------- + Connected atoms: 51(N ) -- 52(N ) + Position (Bohr): -1.486324210716 4.203995581690 -3.000957419380 + Position (Angstrom): -0.786528900324 2.224658656567 -1.588038277226 + Density of all electrons: 0.5307254512E+00 + Density of Alpha electrons: 0.2653627256E+00 + Density of Beta electrons: 0.2653627256E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4869502475E+00 + G(r) in X,Y,Z: 0.2406995393E+00 0.5642384111E-01 0.1898268671E+00 + Hamiltonian kinetic energy K(r): 0.8092705788E+00 + Potential energy density V(r): -0.1296220826E+01 + Energy density E(r) or H(r): -0.8092705788E+00 + Laplacian of electron density: -0.1289281325E+01 + Electron localization function (ELF): 0.8079784739E+00 + Localized orbital locator (LOL): 0.6722732072E+00 + Local information entropy: 0.1202576049E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5307254512E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4201671339E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1079022022E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1908866044E-01 + Wavefunction value for orbital 1 : -0.7299403275E-07 + Average local ionization energy (ALIE): 0.8889115661E+00 + Delta-g (under promolecular approximation): 0.7885088486E+00 + Delta-g (under Hirshfeld partition): 0.1058668822E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5292075100E+02 + ESP from electrons: -0.4544410097E+02 + Total ESP: 0.7476650031E+01 a.u. ( 0.2034500E+03 eV, 0.4691673E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1994931997E-16 0.1283695372E-14 0.1422473250E-15 + Norm of gradient is: 0.1291706656E-14 + + Components of Laplacian in x/y/z are: + -0.9933914928E+00 0.4472556795E+00 -0.7431455119E+00 + Total: -0.1289281325E+01 + + Hessian matrix: + -0.9933914928E+00 0.1686481544E+00 0.6368590667E-01 + 0.1686481544E+00 0.4472556795E+00 0.7021144537E+00 + 0.6368590667E-01 0.7021144537E+00 -0.7431455119E+00 + Eigenvalues of Hessian: -0.1071240935E+01 -0.1008666572E+01 0.7906261820E+00 + Eigenvectors(columns) of Hessian: + 0.2122200599E+00 0.9720632091E+00 -0.1002784310E+00 + -0.4294442099E+00 0.5924586321E-03 -0.9030931954E+00 + 0.8778042588E+00 -0.2347184836E+00 -0.4175726484E+00 + Determinant of Hessian: 0.8542912935E+00 + Ellipticity of electron density: 0.062037 + eta index: 1.354927 + + ---------------- CP 72, Type (3,-1) ---------------- + Connected atoms: 21(H ) -- 51(N ) + Position (Bohr): 1.385811963444 3.601036055974 -4.045894591238 + Position (Angstrom): 0.733340109651 1.905586216461 -2.140995215399 + Density of all electrons: 0.6957696530E-02 + Density of Alpha electrons: 0.3478848265E-02 + Density of Beta electrons: 0.3478848265E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5182169373E-02 + G(r) in X,Y,Z: 0.4047898077E-02 0.6038727428E-03 0.5303985536E-03 + Hamiltonian kinetic energy K(r): -0.1134323263E-02 + Potential energy density V(r): -0.4047846110E-02 + Energy density E(r) or H(r): 0.1134323263E-02 + Laplacian of electron density: 0.2526597055E-01 + Electron localization function (ELF): 0.1928416925E-01 + Localized orbital locator (LOL): 0.1231890453E+00 + Local information entropy: 0.2669211291E-03 + Reduced density gradient (RDG): 0.2066232270E-15 + Reduced density gradient with promolecular approximation: 0.2598450212E+00 + Sign(lambda2)*rho: -0.6957696530E-02 + Sign(lambda2)*rho with promolecular approximation: -0.1224780647E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1094244654E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.3596260112E-03 + Wavefunction value for orbital 1 : -0.4899012387E-05 + Average local ionization energy (ALIE): 0.4173657488E+00 + Delta-g (under promolecular approximation): 0.1564646363E-01 + Delta-g (under Hirshfeld partition): 0.1278938517E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4614427991E+02 + ESP from electrons: -0.4029404457E+02 + Total ESP: 0.5850235347E+01 a.u. ( 0.1591930E+03 eV, 0.3671081E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2059984128E-17 -0.2439454888E-18 0.4336808690E-18 + Norm of gradient is: 0.2119227006E-17 + + Components of Laplacian in x/y/z are: + 0.3026276243E-01 -0.2293951269E-02 -0.2702840614E-02 + Total: 0.2526597055E-01 + + Hessian matrix: + 0.3026276243E-01 0.4513714587E-02 -0.9497294875E-02 + 0.4513714587E-02 -0.2293951269E-02 -0.1015786433E-02 + -0.9497294875E-02 -0.1015786433E-02 -0.2702840614E-02 + Eigenvalues of Hessian: -0.5257475558E-02 -0.2878412314E-02 0.3340185842E-01 + Eigenvectors(columns) of Hessian: + 0.2666380909E+00 0.1037571523E+00 0.9581954821E+00 + -0.7681078648E-01 -0.9887383926E+00 0.1284386784E+00 + 0.9607310922E+00 -0.1078463926E+00 -0.2556656489E+00 + Determinant of Hessian: 0.5054764155E-06 + Ellipticity of electron density: 0.826519 + eta index: 0.157401 + + ---------------- CP 73, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 12(C ) + Position (Bohr): 5.237159380197 2.622160077270 -6.135389495095 + Position (Angstrom): 2.771385393867 1.387587356231 -3.246708300818 + Density of all electrons: 0.3173931872E+00 + Density of Alpha electrons: 0.1586965936E+00 + Density of Beta electrons: 0.1586965936E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1056785914E+00 + G(r) in X,Y,Z: 0.3846842358E-01 0.4024684261E-01 0.2696332526E-01 + Hamiltonian kinetic energy K(r): 0.3104831831E+00 + Potential energy density V(r): -0.4161617745E+00 + Energy density E(r) or H(r): -0.3104831831E+00 + Laplacian of electron density: -0.8192183666E+00 + Electron localization function (ELF): 0.9415095319E+00 + Localized orbital locator (LOL): 0.8004972310E+00 + Local information entropy: 0.7783049959E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3173931872E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2240191376E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6367468627E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7685723940E-02 + Wavefunction value for orbital 1 : 0.9398033233E-06 + Average local ionization energy (ALIE): 0.5634370287E+00 + Delta-g (under promolecular approximation): 0.3953597538E+00 + Delta-g (under Hirshfeld partition): 0.5678786554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4357055713E+02 + ESP from electrons: -0.3895554110E+02 + Total ESP: 0.4615016033E+01 a.u. ( 0.1255810E+03 eV, 0.2895969E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1110223025E-15 -0.8673617380E-17 0.1283695372E-15 + Norm of gradient is: 0.1699409349E-15 + + Components of Laplacian in x/y/z are: + -0.1821732685E+00 -0.6398994397E+00 0.2854341658E-02 + Total: -0.8192183666E+00 + + Hessian matrix: + -0.1821732685E+00 0.4424907163E-01 -0.4373444862E+00 + 0.4424907163E-01 -0.6398994397E+00 -0.1699213504E-01 + -0.4373444862E+00 -0.1699213504E-01 0.2854341658E-02 + Eigenvalues of Hessian: -0.6466744930E+00 -0.5315958477E+00 0.3590519741E+00 + Eigenvectors(columns) of Hessian: + -0.1884871896E+00 0.7533645125E+00 -0.6300115005E+00 + 0.9768310994E+00 0.2100284924E+00 -0.4109787803E-01 + -0.1013586828E+00 0.6231612502E+00 0.7754975652E+00 + Determinant of Hessian: 0.1234311087E+00 + Ellipticity of electron density: 0.216478 + eta index: 1.801061 + + ---------------- CP 74, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 28(O ) + Position (Bohr): 2.651451007562 4.980746311184 1.211847861088 + Position (Angstrom): 1.403087449027 2.635697441167 0.641282271169 + Density of all electrons: 0.3304018180E+00 + Density of Alpha electrons: 0.1652009090E+00 + Density of Beta electrons: 0.1652009090E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4846082776E+00 + G(r) in X,Y,Z: 0.1324963336E+00 0.2230233048E+00 0.1290886392E+00 + Hamiltonian kinetic energy K(r): 0.5471622609E+00 + Potential energy density V(r): -0.1031770538E+01 + Energy density E(r) or H(r): -0.5471622609E+00 + Laplacian of electron density: -0.2502159332E+00 + Electron localization function (ELF): 0.4667455462E+00 + Localized orbital locator (LOL): 0.4833594980E+00 + Local information entropy: 0.8053959232E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3304018180E+00 + Sign(lambda2)*rho with promolecular approximation: -0.3267591549E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1099157933E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3450165568E-02 + Wavefunction value for orbital 1 : 0.1486834175E-06 + Average local ionization energy (ALIE): 0.1075090769E+01 + Delta-g (under promolecular approximation): 0.3402740435E+00 + Delta-g (under Hirshfeld partition): 0.4403530687E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5216242797E+02 + ESP from electrons: -0.4501955063E+02 + Total ESP: 0.7142877336E+01 a.u. ( 0.1943676E+03 eV, 0.4482227E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2471980953E-14 0.1278144257E-13 0.2095545959E-14 + Norm of gradient is: 0.1318587414E-13 + + Components of Laplacian in x/y/z are: + -0.6793550898E+00 0.1129633740E+01 -0.7004945836E+00 + Total: -0.2502159332E+00 + + Hessian matrix: + -0.6793550898E+00 -0.3603201255E+00 -0.5640792562E-01 + -0.3603201255E+00 0.1129633740E+01 0.2998716813E+00 + -0.5640792562E-01 0.2998716813E+00 -0.7004945836E+00 + Eigenvalues of Hessian: -0.7494904429E+00 -0.7473045411E+00 0.1246579051E+01 + Eigenvectors(columns) of Hessian: + 0.7013582692E+00 0.6880976360E+00 -0.1860597257E+00 + 0.2415073484E+00 0.1619515497E-01 0.9702638392E+00 + -0.6706495201E+00 0.7254373579E+00 0.1548220296E+00 + Determinant of Hessian: 0.6982059489E+00 + Ellipticity of electron density: 0.002925 + eta index: 0.601238 + + ---------------- CP 75, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 33(H ) + Position (Bohr): -3.948120037331 6.856425836281 5.037567081349 + Position (Angstrom): -2.089255149665 3.628264300806 2.665765697845 + Density of all electrons: 0.2738441627E+00 + Density of Alpha electrons: 0.1369220814E+00 + Density of Beta electrons: 0.1369220814E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4551404050E-01 + G(r) in X,Y,Z: 0.1917356608E-01 0.1553173811E-01 0.1080873631E-01 + Hamiltonian kinetic energy K(r): 0.2915153194E+00 + Potential energy density V(r): -0.3370293599E+00 + Energy density E(r) or H(r): -0.2915153194E+00 + Laplacian of electron density: -0.9840051158E+00 + Electron localization function (ELF): 0.9814978519E+00 + Localized orbital locator (LOL): 0.8792998061E+00 + Local information entropy: 0.6861579190E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2738441627E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1824190837E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1477711232E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8348473855E-02 + Wavefunction value for orbital 1 : -0.3575386369E-06 + Average local ionization energy (ALIE): 0.4593050194E+00 + Delta-g (under promolecular approximation): 0.2795932345E+00 + Delta-g (under Hirshfeld partition): 0.4891760546E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3577622858E+02 + ESP from electrons: -0.3202856555E+02 + Total ESP: 0.3747663030E+01 a.u. ( 0.1019791E+03 eV, 0.2351696E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9367506770E-16 0.2775557562E-16 0.9887923813E-16 + Norm of gradient is: 0.1390053741E-15 + + Components of Laplacian in x/y/z are: + -0.6063500615E+00 -0.3175620307E+00 -0.6009302357E-01 + Total: -0.9840051158E+00 + + Hessian matrix: + -0.6063500615E+00 0.1449456944E+00 0.1932810395E+00 + 0.1449456944E+00 -0.3175620307E+00 0.4562752001E+00 + 0.1932810395E+00 0.4562752001E+00 -0.6009302357E-01 + Eigenvalues of Hessian: -0.6678242066E+00 -0.6626945583E+00 0.3465136491E+00 + Eigenvectors(columns) of Hessian: + -0.9482082665E+00 -0.2012478683E+00 0.2457648852E+00 + -0.2053760080E-01 0.8109208286E+00 0.5847953631E+00 + 0.3169846846E+00 -0.5494603765E+00 0.7730549815E+00 + Determinant of Hessian: 0.1533542821E+00 + Ellipticity of electron density: 0.007741 + eta index: 1.927267 + + ---------------- CP 76, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 25(C ) + Position (Bohr): -0.945398734600 5.824536721534 2.450514315956 + Position (Angstrom): -0.500283465567 3.082212097104 1.296756330995 + Density of all electrons: 0.2913114264E+00 + Density of Alpha electrons: 0.1456557132E+00 + Density of Beta electrons: 0.1456557132E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8435261797E-01 + G(r) in X,Y,Z: 0.1988188931E-01 0.2202367822E-01 0.4244705044E-01 + Hamiltonian kinetic energy K(r): 0.2627092544E+00 + Potential energy density V(r): -0.3470618724E+00 + Energy density E(r) or H(r): -0.2627092544E+00 + Laplacian of electron density: -0.7134265458E+00 + Electron localization function (ELF): 0.9499571680E+00 + Localized orbital locator (LOL): 0.8133440848E+00 + Local information entropy: 0.7233983878E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2913114264E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2038316187E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4076534304E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8885491966E-02 + Wavefunction value for orbital 1 : -0.2268832213E-05 + Average local ionization energy (ALIE): 0.5460846139E+00 + Delta-g (under promolecular approximation): 0.3663609928E+00 + Delta-g (under Hirshfeld partition): 0.5334929554E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4744275938E+02 + ESP from electrons: -0.4226238190E+02 + Total ESP: 0.5180377473E+01 a.u. ( 0.1409652E+03 eV, 0.3250739E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7632783294E-16 -0.4163336342E-16 0.1214306433E-16 + Norm of gradient is: 0.8778797778E-16 + + Components of Laplacian in x/y/z are: + -0.4897699550E-01 -0.2153886092E+00 -0.4490609411E+00 + Total: -0.7134265458E+00 + + Hessian matrix: + -0.4897699550E-01 0.4269932376E+00 -0.1508573300E+00 + 0.4269932376E+00 -0.2153886092E+00 -0.1625687106E+00 + -0.1508573300E+00 -0.1625687106E+00 -0.4490609411E+00 + Eigenvalues of Hessian: -0.5788418629E+00 -0.4970316790E+00 0.3624469961E+00 + Eigenvectors(columns) of Hessian: + 0.5189753057E+00 0.4286232518E+00 -0.7395584764E+00 + -0.7729537370E+00 -0.1340986742E+00 -0.6201290721E+00 + -0.3649755506E+00 0.8934761629E+00 0.2617120438E+00 + Determinant of Hessian: 0.1042769950E+00 + Ellipticity of electron density: 0.164598 + eta index: 1.597039 + + ---------------- CP 77, Type (3,-1) ---------------- + Connected atoms: 27(C ) -- 35(H ) + Position (Bohr): -4.954501302306 6.812327938765 3.203312648151 + Position (Angstrom): -2.621809180569 3.604928698392 1.695120052799 + Density of all electrons: 0.2711380084E+00 + Density of Alpha electrons: 0.1355690042E+00 + Density of Beta electrons: 0.1355690042E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490927058E-01 + G(r) in X,Y,Z: 0.1635898248E-01 0.1604570126E-01 0.1250458684E-01 + Hamiltonian kinetic energy K(r): 0.2876437427E+00 + Potential energy density V(r): -0.3325530133E+00 + Energy density E(r) or H(r): -0.2876437427E+00 + Laplacian of electron density: -0.9709378885E+00 + Electron localization function (ELF): 0.9813820587E+00 + Localized orbital locator (LOL): 0.8789623827E+00 + Local information entropy: 0.6803528706E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2711380084E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1811786311E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9432029698E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8573546358E-02 + Wavefunction value for orbital 1 : -0.1203350723E-04 + Average local ionization energy (ALIE): 0.4601234004E+00 + Delta-g (under promolecular approximation): 0.2814741264E+00 + Delta-g (under Hirshfeld partition): 0.4878330024E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3644272024E+02 + ESP from electrons: -0.3256064989E+02 + Total ESP: 0.3882070351E+01 a.u. ( 0.1056365E+03 eV, 0.2436038E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3313321839E-15 0.2220446049E-15 -0.1127570259E-15 + Norm of gradient is: 0.4144863925E-15 + + Components of Laplacian in x/y/z are: + -0.3738872983E+00 -0.3536935154E+00 -0.2433570747E+00 + Total: -0.9709378885E+00 + + Hessian matrix: + -0.3738872983E+00 -0.2915501596E+00 0.3437610171E+00 + -0.2915501596E+00 -0.3536935154E+00 -0.3534079521E+00 + 0.3437610171E+00 -0.3534079521E+00 -0.2433570747E+00 + Eigenvalues of Hessian: -0.6586584750E+00 -0.6549702911E+00 0.3426908777E+00 + Eigenvectors(columns) of Hessian: + 0.6893876288E+00 -0.4911678119E+00 0.5324461267E+00 + -0.1597346627E+00 -0.8200045422E+00 -0.5496156733E+00 + -0.7065617700E+00 -0.2938481433E+00 0.6437575117E+00 + Determinant of Hessian: 0.1478374386E+00 + Ellipticity of electron density: 0.005631 + eta index: 1.922019 + + ---------------- CP 78, Type (3,-1) ---------------- + Connected atoms: 12(C ) -- 21(H ) + Position (Bohr): 3.791490934219 3.675968934189 -4.738382711228 + Position (Angstrom): 2.006370597734 1.945238987960 -2.507444147318 + Density of all electrons: 0.2849331780E+00 + Density of Alpha electrons: 0.1424665890E+00 + Density of Beta electrons: 0.1424665890E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3625398855E-01 + G(r) in X,Y,Z: 0.1392153326E-01 0.7011527244E-02 0.1532092805E-01 + Hamiltonian kinetic energy K(r): 0.3087757335E+00 + Potential energy density V(r): -0.3450297221E+00 + Energy density E(r) or H(r): -0.3087757335E+00 + Laplacian of electron density: -0.1090086980E+01 + Electron localization function (ELF): 0.9896292599E+00 + Localized orbital locator (LOL): 0.9071604663E+00 + Local information entropy: 0.7098450918E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2849331780E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1806817713E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6155838995E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1222623849E-01 + Wavefunction value for orbital 1 : -0.1521110293E-05 + Average local ionization energy (ALIE): 0.4827486141E+00 + Delta-g (under promolecular approximation): 0.2932166543E+00 + Delta-g (under Hirshfeld partition): 0.5224425008E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4467001476E+02 + ESP from electrons: -0.3932803692E+02 + Total ESP: 0.5341977843E+01 a.u. ( 0.1453626E+03 eV, 0.3352145E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4640385298E-16 0.7806255642E-16 -0.1457167720E-15 + Norm of gradient is: 0.1716987418E-15 + + Components of Laplacian in x/y/z are: + -0.4878650343E+00 0.3621249035E-01 -0.6384344361E+00 + Total: -0.1090086980E+01 + + Hessian matrix: + -0.4878650343E+00 -0.4257416059E+00 -0.1384721078E+00 + -0.4257416059E+00 0.3621249035E-01 0.2654454478E+00 + -0.1384721078E+00 0.2654454478E+00 -0.6384344361E+00 + Eigenvalues of Hessian: -0.7350878871E+00 -0.7184890271E+00 0.3634899342E+00 + Eigenvectors(columns) of Hessian: + -0.4734535670E+00 -0.7478319986E+00 -0.4653912566E+00 + -0.5087865841E+00 -0.1991113843E+00 0.8375505170E+00 + 0.7190117744E+00 -0.6333261075E+00 0.2862168930E+00 + Determinant of Hessian: 0.1919781469E+00 + Ellipticity of electron density: 0.023102 + eta index: 2.022306 + + ---------------- CP 79, Type (3,-1) ---------------- + Connected atoms: 23(C ) -- 24(C ) + Position (Bohr): 1.239909669060 6.213889813114 1.721980813749 + Position (Angstrom): 0.656131940445 3.288248880162 0.911233004248 + Density of all electrons: 0.2864716561E+00 + Density of Alpha electrons: 0.1432358281E+00 + Density of Beta electrons: 0.1432358281E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8369957177E-01 + G(r) in X,Y,Z: 0.1150049686E-01 0.2810362457E-01 0.4409545034E-01 + Hamiltonian kinetic energy K(r): 0.2546919132E+00 + Potential energy density V(r): -0.3383914850E+00 + Energy density E(r) or H(r): -0.2546919132E+00 + Laplacian of electron density: -0.6839693657E+00 + Electron localization function (ELF): 0.9480061448E+00 + Localized orbital locator (LOL): 0.8102656450E+00 + Local information entropy: 0.7131189322E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2864716561E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2008041441E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3716963674E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8289197512E-02 + Wavefunction value for orbital 1 : -0.1662722668E-05 + Average local ionization energy (ALIE): 0.5429684708E+00 + Delta-g (under promolecular approximation): 0.3573732231E+00 + Delta-g (under Hirshfeld partition): 0.5258679915E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4738514776E+02 + ESP from electrons: -0.4218992495E+02 + Total ESP: 0.5195222815E+01 a.u. ( 0.1413692E+03 eV, 0.3260054E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2949029909E-16 -0.2220446049E-15 -0.4770489559E-16 + Norm of gradient is: 0.2290179936E-15 + + Components of Laplacian in x/y/z are: + 0.1977088605E+00 -0.4643850805E+00 -0.4172931458E+00 + Total: -0.6839693657E+00 + + Hessian matrix: + 0.1977088605E+00 -0.2774156144E+00 -0.2047127115E+00 + -0.2774156144E+00 -0.4643850805E+00 0.7536087553E-01 + -0.2047127115E+00 0.7536087553E-01 -0.4172931458E+00 + Eigenvalues of Hessian: -0.5652623794E+00 -0.4785196846E+00 0.3598126982E+00 + Eigenvectors(columns) of Hessian: + -0.3394740945E+00 0.2572892499E+00 -0.9047428259E+00 + -0.9405686698E+00 -0.8326453435E-01 0.3292378998E+00 + 0.9376382165E-02 0.9627404942E+00 0.2702643599E+00 + Determinant of Hessian: 0.9732544006E-01 + Ellipticity of electron density: 0.181273 + eta index: 1.570991 + + ---------------- CP 80, Type (3,-1) ---------------- + Connected atoms: 11(C ) -- 20(H ) + Position (Bohr): 6.262355240496 3.767949176523 -7.773306607630 + Position (Angstrom): 3.313895679850 1.993912836057 -4.113456710120 + Density of all electrons: 0.2848264446E+00 + Density of Alpha electrons: 0.1424132223E+00 + Density of Beta electrons: 0.1424132223E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4003918506E-01 + G(r) in X,Y,Z: 0.1845012678E-01 0.6801173999E-02 0.1478788428E-01 + Hamiltonian kinetic energy K(r): 0.3109818097E+00 + Potential energy density V(r): -0.3510209948E+00 + Energy density E(r) or H(r): -0.3109818097E+00 + Laplacian of electron density: -0.1083770499E+01 + Electron localization function (ELF): 0.9873644740E+00 + Localized orbital locator (LOL): 0.8983946414E+00 + Local information entropy: 0.7096178544E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2848264446E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1843195415E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3860914938E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8083179991E-02 + Wavefunction value for orbital 1 : 0.3729804081E-06 + Average local ionization energy (ALIE): 0.4895354521E+00 + Delta-g (under promolecular approximation): 0.2922243745E+00 + Delta-g (under Hirshfeld partition): 0.5157889730E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3563185701E+02 + ESP from electrons: -0.3187633316E+02 + Total ESP: 0.3755523848E+01 a.u. ( 0.1021930E+03 eV, 0.2356629E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6071532166E-17 -0.2029626467E-15 -0.1014813233E-15 + Norm of gradient is: 0.2270003490E-15 + + Components of Laplacian in x/y/z are: + -0.6873122459E+00 0.5714295021E-01 -0.4536012029E+00 + Total: -0.1083770499E+01 + + Hessian matrix: + -0.6873122459E+00 0.1533049409E+00 -0.8494009157E-01 + 0.1533049409E+00 0.5714295021E-01 -0.4531232757E+00 + -0.8494009157E-01 -0.4531232757E+00 -0.4536012029E+00 + Eigenvalues of Hessian: -0.7216302383E+00 -0.7135972941E+00 0.3514570338E+00 + Eigenvectors(columns) of Hessian: + 0.6292469244E+00 -0.7591985180E+00 -0.1663307499E+00 + -0.4796784145E+00 -0.2109747837E+00 -0.8517031521E+00 + -0.6115201769E+00 -0.6157168594E+00 0.4969263752E+00 + Determinant of Hessian: 0.1809839894E+00 + Ellipticity of electron density: 0.011257 + eta index: 2.053253 + + ---------------- CP 81, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 53(N ) + Position (Bohr): -0.533749473779 6.914913414325 0.325066587800 + Position (Angstrom): -0.282448057855 3.659214594228 0.172017830290 + Density of all electrons: 0.6666266357E-01 + Density of Alpha electrons: 0.3333133178E-01 + Density of Beta electrons: 0.3333133178E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4526928271E-01 + G(r) in X,Y,Z: 0.9146839497E-02 0.6483485168E-02 0.2963895805E-01 + Hamiltonian kinetic energy K(r): 0.1194596143E-01 + Potential energy density V(r): -0.5721524414E-01 + Energy density E(r) or H(r): -0.1194596143E-01 + Laplacian of electron density: 0.1332932851E+00 + Electron localization function (ELF): 0.3256910871E+00 + Localized orbital locator (LOL): 0.4100766263E+00 + Local information entropy: 0.2011596864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.7452595718E-01 + Sign(lambda2)*rho: -0.6666266357E-01 + Sign(lambda2)*rho with promolecular approximation: -0.7125504600E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1738174998E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1527725147E-02 + Wavefunction value for orbital 1 : -0.3446433061E-05 + Average local ionization energy (ALIE): 0.4548887459E+00 + Delta-g (under promolecular approximation): 0.1301286571E+00 + Delta-g (under Hirshfeld partition): 0.1435009889E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4405049036E+02 + ESP from electrons: -0.3968679257E+02 + Total ESP: 0.4363697782E+01 a.u. ( 0.1187423E+03 eV, 0.2738264E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2428612866E-16 0.5204170428E-17 -0.3382710778E-16 + Norm of gradient is: 0.4196632765E-16 + + Components of Laplacian in x/y/z are: + -0.3810468777E-01 -0.6966238866E-01 0.2410603616E+00 + Total: 0.1332932851E+00 + + Hessian matrix: + -0.3810468777E-01 -0.2146010152E-01 0.1059437113E+00 + -0.2146010152E-01 -0.6966238866E-01 -0.6395028578E-01 + 0.1059437113E+00 -0.6395028578E-01 0.2410603616E+00 + Eigenvalues of Hessian: -0.8233563195E-01 -0.7375692172E-01 0.2893858388E+00 + Eigenvectors(columns) of Hessian: + 0.5264218522E-01 -0.9481489468E+00 0.3134363971E+00 + 0.9827846569E+00 -0.6473011618E-02 -0.1846413232E+00 + 0.1770963535E+00 0.3177604047E+00 0.9314854839E+00 + Determinant of Hessian: 0.1757388908E-02 + Ellipticity of electron density: 0.116311 + eta index: 0.284519 + + ---------------- CP 82, Type (3,-1) ---------------- + Connected atoms: 52(N ) -- 53(N ) + Position (Bohr): -1.248705299815 6.385255069910 -1.960290422165 + Position (Angstrom): -0.660786387796 3.378931468799 -1.037341018161 + Density of all electrons: 0.5374090497E+00 + Density of Alpha electrons: 0.2687045249E+00 + Density of Beta electrons: 0.2687045249E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4900164823E+00 + G(r) in X,Y,Z: 0.2443482368E+00 0.5399626934E-01 0.1916719762E+00 + Hamiltonian kinetic energy K(r): 0.8184764559E+00 + Potential energy density V(r): -0.1308492938E+01 + Energy density E(r) or H(r): -0.8184764559E+00 + Laplacian of electron density: -0.1313839894E+01 + Electron localization function (ELF): 0.8124623093E+00 + Localized orbital locator (LOL): 0.6754775595E+00 + Local information entropy: 0.1215283703E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.5374090497E+00 + Sign(lambda2)*rho with promolecular approximation: -0.4211131690E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5280715487E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1538637277E-01 + Wavefunction value for orbital 1 : 0.2961018516E-06 + Average local ionization energy (ALIE): 0.8918976879E+00 + Delta-g (under promolecular approximation): 0.8061922921E+00 + Delta-g (under Hirshfeld partition): 0.1082553520E+01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4893603675E+02 + ESP from electrons: -0.4279444385E+02 + Total ESP: 0.6141592902E+01 a.u. ( 0.1671212E+03 eV, 0.3853911E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7979727989E-16 -0.1645818898E-15 -0.1040834086E-15 + Norm of gradient is: 0.2104475238E-15 + + Components of Laplacian in x/y/z are: + -0.1004076565E+01 0.4128031779E+00 -0.7225665069E+00 + Total: -0.1313839894E+01 + + Hessian matrix: + -0.1004076565E+01 0.1669092622E+00 0.6652526442E-01 + 0.1669092622E+00 0.4128031779E+00 0.7481237746E+00 + 0.6652526442E-01 0.7481237746E+00 -0.7225665069E+00 + Eigenvalues of Hessian: -0.1096837002E+01 -0.1019003786E+01 0.8020008938E+00 + Eigenvectors(columns) of Hessian: + 0.1898090402E+00 0.9768497330E+00 -0.9867688402E-01 + -0.4527273250E+00 -0.2101820854E-02 -0.8916465396E+00 + 0.8712120852E+00 -0.2139162956E+00 -0.4418476220E+00 + Determinant of Hessian: 0.8963812075E+00 + Ellipticity of electron density: 0.076382 + eta index: 1.367626 + + ---------------- CP 83, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 23(C ) + Position (Bohr): 3.531749144192 6.779992496418 1.010642065051 + Position (Angstrom): 1.868921161733 3.587817519198 0.534808749205 + Density of all electrons: 0.2534689662E+00 + Density of Alpha electrons: 0.1267344831E+00 + Density of Beta electrons: 0.1267344831E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.6054398323E-01 + G(r) in X,Y,Z: 0.1741755015E-01 0.1626087170E-01 0.2686556138E-01 + Hamiltonian kinetic energy K(r): 0.2073340072E+00 + Potential energy density V(r): -0.2678779904E+00 + Energy density E(r) or H(r): -0.2073340072E+00 + Laplacian of electron density: -0.5871600958E+00 + Electron localization function (ELF): 0.9586271594E+00 + Localized orbital locator (LOL): 0.8280121430E+00 + Local information entropy: 0.6422053887E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2534689662E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1803777246E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2025119058E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6059313902E-02 + Wavefunction value for orbital 1 : 0.9855117744E-07 + Average local ionization energy (ALIE): 0.5127204226E+00 + Delta-g (under promolecular approximation): 0.3130438688E+00 + Delta-g (under Hirshfeld partition): 0.4732188728E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4310902303E+02 + ESP from electrons: -0.3859562487E+02 + Total ESP: 0.4513398164E+01 a.u. ( 0.1228158E+03 eV, 0.2832202E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3469446952E-16 -0.6245004514E-16 -0.6938893904E-17 + Norm of gradient is: 0.7177647666E-16 + + Components of Laplacian in x/y/z are: + -0.8424030853E-01 -0.9535856672E-01 -0.4075612205E+00 + Total: -0.5871600958E+00 + + Hessian matrix: + -0.8424030853E-01 0.3826001589E+00 -0.1256357659E+00 + 0.3826001589E+00 -0.9535856672E-01 -0.1324382102E+00 + -0.1256357659E+00 -0.1324382102E+00 -0.4075612205E+00 + Eigenvalues of Hessian: -0.4740693185E+00 -0.4506098296E+00 0.3375190522E+00 + Eigenvectors(columns) of Hessian: + 0.6337693117E+00 0.3485980635E+00 -0.6905185368E+00 + -0.7298675393E+00 -0.2615429039E-01 -0.6830880822E+00 + -0.2561832050E+00 0.9369073291E+00 0.2378546242E+00 + Determinant of Hessian: 0.7210091944E-01 + Ellipticity of electron density: 0.052062 + eta index: 1.404571 + + ---------------- CP 84, Type (3,-1) ---------------- + Connected atoms: 24(C ) -- 32(H ) + Position (Bohr): -0.059040479622 7.904059765519 2.458797110548 + Position (Angstrom): -0.031242876337 4.182648301528 1.301139397136 + Density of all electrons: 0.2850857570E+00 + Density of Alpha electrons: 0.1425428785E+00 + Density of Beta electrons: 0.1425428785E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4032412414E-01 + G(r) in X,Y,Z: 0.1821002054E-01 0.3849371010E-02 0.1826473259E-01 + Hamiltonian kinetic energy K(r): 0.3108728645E+00 + Potential energy density V(r): -0.3511969886E+00 + Energy density E(r) or H(r): -0.3108728645E+00 + Laplacian of electron density: -0.1082194961E+01 + Electron localization function (ELF): 0.9872246635E+00 + Localized orbital locator (LOL): 0.8978846490E+00 + Local information entropy: 0.7101699099E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2850857570E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1834850711E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2356278179E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1040342676E-01 + Wavefunction value for orbital 1 : 0.2390116578E-05 + Average local ionization energy (ALIE): 0.4794490634E+00 + Delta-g (under promolecular approximation): 0.2936880998E+00 + Delta-g (under Hirshfeld partition): 0.5188911152E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4032334368E+02 + ESP from electrons: -0.3602387702E+02 + Total ESP: 0.4299466668E+01 a.u. ( 0.1169944E+03 eV, 0.2697958E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 -0.2255140519E-16 0.3816391647E-16 + Norm of gradient is: 0.4463332596E-16 + + Components of Laplacian in x/y/z are: + -0.7143523103E+00 0.2665422623E+00 -0.6343849132E+00 + Total: -0.1082194961E+01 + + Hessian matrix: + -0.7143523103E+00 -0.7839656182E-01 -0.1986718966E-01 + -0.7839656182E-01 0.2665422623E+00 0.2819112925E+00 + -0.1986718966E-01 0.2819112925E+00 -0.6343849132E+00 + Eigenvalues of Hessian: -0.7215079276E+00 -0.7142893789E+00 0.3536023452E+00 + Eigenvectors(columns) of Hessian: + -0.9227443579E+00 0.3779500610E+00 -0.7547583313E-01 + -0.1716700995E+00 -0.2277177272E+00 0.9584748372E+00 + 0.3450684380E+00 0.8973841920E+00 0.2750079726E+00 + Determinant of Hessian: 0.1822344316E+00 + Ellipticity of electron density: 0.010106 + eta index: 2.040450 + + ---------------- CP 85, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 31(H ) + Position (Bohr): 5.497953882250 7.117586548778 0.148620532448 + Position (Angstrom): 2.909391901083 3.766464598243 0.078646598844 + Density of all electrons: 0.2775518603E+00 + Density of Alpha electrons: 0.1387759302E+00 + Density of Beta electrons: 0.1387759302E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4303995900E-01 + G(r) in X,Y,Z: 0.1001105921E-01 0.1536225083E-01 0.1766664896E-01 + Hamiltonian kinetic energy K(r): 0.2978438602E+00 + Potential energy density V(r): -0.3408838192E+00 + Energy density E(r) or H(r): -0.2978438602E+00 + Laplacian of electron density: -0.1019215605E+01 + Electron localization function (ELF): 0.9841370694E+00 + Localized orbital locator (LOL): 0.8873668515E+00 + Local information entropy: 0.6940956933E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2775518603E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1821325943E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3701049705E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9016876283E-02 + Wavefunction value for orbital 1 : -0.1097140825E-05 + Average local ionization energy (ALIE): 0.4645217357E+00 + Delta-g (under promolecular approximation): 0.2873970961E+00 + Delta-g (under Hirshfeld partition): 0.5024008499E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3773865205E+02 + ESP from electrons: -0.3359481772E+02 + Total ESP: 0.4143834339E+01 a.u. ( 0.1127595E+03 eV, 0.2600297E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1006139616E-15 -0.1092875790E-15 -0.1049507703E-15 + Norm of gradient is: 0.1818835022E-15 + + Components of Laplacian in x/y/z are: + -0.4211504593E-01 -0.4742806207E+00 -0.5028199383E+00 + Total: -0.1019215605E+01 + + Hessian matrix: + -0.4211504593E-01 -0.3677303148E+00 -0.3383873166E+00 + -0.3677303148E+00 -0.4742806207E+00 0.1952931559E+00 + -0.3383873166E+00 0.1952931559E+00 -0.5028199383E+00 + Eigenvalues of Hessian: -0.6852794482E+00 -0.6817112320E+00 0.3477750753E+00 + Eigenvectors(columns) of Hessian: + -0.3122173786E+00 0.5300051145E+00 -0.7884255749E+00 + -0.8785995783E+00 0.1545891394E+00 0.4518461895E+00 + 0.3613628225E+00 0.8337846104E+00 0.4173968543E+00 + Determinant of Hessian: 0.1624675421E+00 + Ellipticity of electron density: 0.005234 + eta index: 1.970467 + + ---------------- CP 86, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 29(H ) + Position (Bohr): 4.871005013914 8.344213240967 1.749356734261 + Position (Angstrom): 2.577624847557 4.415567490035 0.925719717511 + Density of all electrons: 0.2713487330E+00 + Density of Alpha electrons: 0.1356743665E+00 + Density of Beta electrons: 0.1356743665E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4537813664E-01 + G(r) in X,Y,Z: 0.1982421294E-01 0.1744603910E-01 0.8107884597E-02 + Hamiltonian kinetic energy K(r): 0.2873555864E+00 + Potential energy density V(r): -0.3327337230E+00 + Energy density E(r) or H(r): -0.2873555864E+00 + Laplacian of electron density: -0.9679097989E+00 + Electron localization function (ELF): 0.9810469976E+00 + Localized orbital locator (LOL): 0.8779918378E+00 + Local information entropy: 0.6808052520E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2713487330E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1814295835E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2771494353E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7844361498E-02 + Wavefunction value for orbital 1 : 0.1490974731E-05 + Average local ionization energy (ALIE): 0.4726516466E+00 + Delta-g (under promolecular approximation): 0.2794768083E+00 + Delta-g (under Hirshfeld partition): 0.4861597023E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3555057076E+02 + ESP from electrons: -0.3173421534E+02 + Total ESP: 0.3816355421E+01 a.u. ( 0.1038483E+03 eV, 0.2394801E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1370431546E-15 -0.1266348137E-15 0.3816391647E-16 + Norm of gradient is: 0.1904565221E-15 + + Components of Laplacian in x/y/z are: + -0.5602902702E+00 -0.4178746769E+00 0.1025514814E-01 + Total: -0.9679097989E+00 + + Hessian matrix: + -0.5602902702E+00 0.1506843457E+00 0.2559534601E+00 + 0.1506843457E+00 -0.4178746769E+00 0.3975777017E+00 + 0.2559534601E+00 0.3975777017E+00 0.1025514814E-01 + Eigenvalues of Hessian: -0.6586837768E+00 -0.6543863926E+00 0.3451603704E+00 + Eigenvectors(columns) of Hessian: + -0.8364963678E+00 -0.4506957747E+00 0.3116843680E+00 + -0.2667997378E+00 0.8318010004E+00 0.4867494178E+00 + 0.4786352750E+00 -0.3240068124E+00 0.8160440301E+00 + Determinant of Hessian: 0.1487757517E+00 + Ellipticity of electron density: 0.006567 + eta index: 1.908341 + + ---------------- CP 87, Type (3,-1) ---------------- + Connected atoms: 22(C ) -- 30(H ) + Position (Bohr): 3.998126280001 8.593768052006 -0.141103868093 + Position (Angstrom): 2.115717313689 4.547626208908 -0.074668951365 + Density of all electrons: 0.2739213871E+00 + Density of Alpha electrons: 0.1369606935E+00 + Density of Beta electrons: 0.1369606935E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4373171585E-01 + G(r) in X,Y,Z: 0.1718863609E-01 0.1282423548E-01 0.1371884428E-01 + Hamiltonian kinetic energy K(r): 0.2927394069E+00 + Potential energy density V(r): -0.3364711228E+00 + Energy density E(r) or H(r): -0.2927394069E+00 + Laplacian of electron density: -0.9960307643E+00 + Electron localization function (ELF): 0.9829097549E+00 + Localized orbital locator (LOL): 0.8835240168E+00 + Local information entropy: 0.6863234325E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2739213871E+00 + Sign(lambda2)*rho with promolecular approximation: -0.1813512498E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2241338569E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8361516713E-02 + Wavefunction value for orbital 1 : 0.2363548308E-05 + Average local ionization energy (ALIE): 0.4700615363E+00 + Delta-g (under promolecular approximation): 0.2857418512E+00 + Delta-g (under Hirshfeld partition): 0.4959122358E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3687873748E+02 + ESP from electrons: -0.3291372084E+02 + Total ESP: 0.3965016649E+01 a.u. ( 0.1078936E+03 eV, 0.2488088E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.0000000000E+00 -0.1144917494E-15 -0.2636779683E-15 + Norm of gradient is: 0.2874620526E-15 + + Components of Laplacian in x/y/z are: + -0.5447060142E+00 -0.2013102224E+00 -0.2500145277E+00 + Total: -0.9960307643E+00 + + Hessian matrix: + -0.5447060142E+00 -0.2435794491E+00 0.2315006851E+00 + -0.2435794491E+00 -0.2013102224E+00 -0.4397271909E+00 + 0.2315006851E+00 -0.4397271909E+00 -0.2500145277E+00 + Eigenvalues of Hessian: -0.6721277011E+00 -0.6659815422E+00 0.3420784790E+00 + Eigenvectors(columns) of Hessian: + -0.9288718087E+00 0.1078460908E+00 -0.3543534727E+00 + -0.1763266426E+00 0.7125751523E+00 0.6790769967E+00 + 0.3257392793E+00 0.6932574363E+00 -0.6428748314E+00 + Determinant of Hessian: 0.1531227570E+00 + Ellipticity of electron density: 0.009229 + eta index: 1.964835 + + ---------------- CP 88, Type (3,+3) ---------------- + Position (Bohr): -1.597537168017 -0.277364587154 3.509396150240 + Position (Angstrom): -0.845380262885 -0.146775018633 1.857092466738 + Density of all electrons: 0.5256400613E-02 + Density of Alpha electrons: 0.2628200306E-02 + Density of Beta electrons: 0.2628200306E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5248862378E-02 + G(r) in X,Y,Z: 0.1930933115E-02 0.1797942725E-02 0.1519986538E-02 + Hamiltonian kinetic energy K(r): -0.1566930351E-02 + Potential energy density V(r): -0.3681932027E-02 + Energy density E(r) or H(r): 0.1566930351E-02 + Laplacian of electron density: 0.2726317092E-01 + Electron localization function (ELF): 0.7471220103E-02 + Localized orbital locator (LOL): 0.7997435802E-01 + Local information entropy: 0.2069938117E-03 + Reduced density gradient (RDG): 0.5494071895E-15 + Reduced density gradient with promolecular approximation: 0.2333530716E+00 + Sign(lambda2)*rho: 0.5256400613E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9944117282E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1822067257E-08 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.5612026871E-03 + Wavefunction value for orbital 1 : -0.2808699268E-04 + Average local ionization energy (ALIE): 0.4346639178E+00 + Delta-g (under promolecular approximation): 0.1564143318E-01 + Delta-g (under Hirshfeld partition): 0.9575603195E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4874119339E+02 + ESP from electrons: -0.4270978257E+02 + Total ESP: 0.6031410816E+01 a.u. ( 0.1641230E+03 eV, 0.3784771E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1084202172E-18 0.2168404345E-18 0.2818925648E-17 + Norm of gradient is: 0.2829331463E-17 + + Components of Laplacian in x/y/z are: + 0.1084123108E-01 0.9609297008E-02 0.6812642827E-02 + Total: 0.2726317092E-01 + + Hessian matrix: + 0.1084123108E-01 0.4185669325E-02 0.2951250945E-02 + 0.4185669325E-02 0.9609297008E-02 -0.1028023066E-02 + 0.2951250945E-02 -0.1028023066E-02 0.6812642827E-02 + Eigenvalues of Hessian: 0.3568323948E-02 0.8897826653E-02 0.1479702031E-01 + Eigenvectors(columns) of Hessian: + -0.5566348722E+00 -0.2842559033E+00 -0.7806127083E+00 + 0.4987435766E+00 0.6371236743E+00 -0.5876463805E+00 + 0.6643887896E+00 -0.7164300420E+00 -0.2128744491E+00 + Determinant of Hessian: 0.4698102474E-06 + Ellipticity of electron density: -0.598967 + eta index: 0.241152 + + ---------------- CP 89, Type (3,+1) ---------------- + Position (Bohr): 0.648664471040 0.301647405095 -0.301957920474 + Position (Angstrom): 0.343258455597 0.159624932504 -0.159789250166 + Density of all electrons: 0.1246047491E+02 + Density of Alpha electrons: 0.6230237455E+01 + Density of Beta electrons: 0.6230237455E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2268952799E+03 + G(r) in X,Y,Z: 0.8221433553E+02 0.1029334616E+03 0.4174748277E+02 + Hamiltonian kinetic energy K(r): 0.2516420631E+03 + Potential energy density V(r): -0.4785373430E+03 + Energy density E(r) or H(r): -0.2516420631E+03 + Laplacian of electron density: -0.9898713280E+02 + Electron localization function (ELF): 0.4180083474E+00 + Localized orbital locator (LOL): 0.4587248158E+00 + Local information entropy: 0.1398570584E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246047491E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630583593E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6691542935E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1014456692E+02 + Wavefunction value for orbital 1 : 0.4390065703E-05 + Average local ionization energy (ALIE): 0.6930140787E+01 + Delta-g (under promolecular approximation): 0.1783532022E-02 + Delta-g (under Hirshfeld partition): 0.3239660692E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1761019021E+03 + ESP from electrons: -0.7995138779E+02 + Total ESP: 0.9615051429E+02 a.u. ( 0.2616389E+04 eV, 0.6033541E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 -0.5329070518E-14 0.5329070518E-14 + Norm of gradient is: 0.1035785128E-13 + + Components of Laplacian in x/y/z are: + -0.5863716593E+01 0.1814050310E+03 -0.2745284472E+03 + Total: -0.9898713280E+02 + + Hessian matrix: + -0.5863716593E+01 0.1114786195E+02 -0.3793489232E+03 + 0.1114786195E+02 0.1814050310E+03 -0.3665184232E+01 + -0.3793489232E+03 -0.3665184232E+01 -0.2745284472E+03 + Eigenvalues of Hessian: -0.5426435365E+03 0.1798928068E+03 0.2637635969E+03 + Eigenvectors(columns) of Hessian: + 0.5771948157E+00 0.1075241894E+00 0.8094965679E+00 + -0.4753169586E-02 -0.9908341792E+00 0.1350001361E+00 + 0.8165926476E+00 -0.8176905313E-01 -0.5713932708E+00 + Determinant of Hessian: -0.2574798746E+08 + Ellipticity of electron density: -4.016483 + eta index: 2.057310 + + ---------------- CP 90, Type (3,-3) ---------------- + Corresponding nucleus: 78(Sm) + Position (Bohr): 0.392118247881 0.303679007423 -0.664049995106 + Position (Angstrom): 0.207500040758 0.160700010158 -0.351400124310 + Density of all electrons: 0.2997320783E+03 + Density of Alpha electrons: 0.1498660391E+03 + Density of Beta electrons: 0.1498660391E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4648680654E+03 + G(r) in X,Y,Z: 0.1547108012E+03 0.1550679540E+03 0.1550893102E+03 + Hamiltonian kinetic energy K(r): 0.7498425416E+07 + Potential energy density V(r): -0.7498890284E+07 + Energy density E(r) or H(r): -0.7498425416E+07 + Laplacian of electron density: -0.2999184219E+08 + Electron localization function (ELF): 0.9998545607E+00 + Localized orbital locator (LOL): 0.9880830297E+00 + Local information entropy: -0.8958094515E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2997320783E+03 + Sign(lambda2)*rho with promolecular approximation: -0.7671681998E+06 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1999356292E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2879611225E+07 + Wavefunction value for orbital 1 : 0.3886442605E-04 + Average local ionization energy (ALIE): 0.3072915252E+01 + Delta-g (under promolecular approximation): 0.1334786415E-02 + Delta-g (under Hirshfeld partition): 0.7653724426E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2539781728E+09 + ESP from electrons: -0.8325745774E+02 + Total ESP: 0.2539780896E+09 a.u. ( 0.6911095E+10 eV, 0.1593738E+12 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2208688787E-09 -0.2660325293E-09 -0.4036380119E-09 + Norm of gradient is: 0.5314884880E-09 + + Components of Laplacian in x/y/z are: + -0.9997241300E+07 -0.9997304698E+07 -0.9997296196E+07 + Total: -0.2999184219E+08 + + Hessian matrix: + -0.9997241300E+07 0.1245778890E+02 0.8581954452E+01 + 0.1245778890E+02 -0.9997304698E+07 -0.2609402775E+02 + 0.8581954452E+01 -0.2609402775E+02 -0.9997296196E+07 + Eigenvalues of Hessian: -0.9997329455E+07 -0.9997274072E+07 -0.9997238666E+07 + Eigenvectors(columns) of Hessian: + -0.1683619178E+00 -0.4129143919E-01 0.9848600315E+00 + 0.7539663378E+00 0.6382071709E+00 0.1556482203E+00 + 0.6349716735E+00 -0.7687565441E+00 0.7631742804E-01 + Determinant of Hessian: -0.9991844411E+21 + Ellipticity of electron density: 0.000006 + eta index: -1.000009 + + ---------------- CP 91, Type (3,+3) ---------------- + Position (Bohr): 0.455670577303 -2.862977395174 1.720775828895 + Position (Angstrom): 0.241130485188 -1.515022392856 0.910595353724 + Density of all electrons: 0.4370228030E-02 + Density of Alpha electrons: 0.2185114015E-02 + Density of Beta electrons: 0.2185114015E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3847652852E-02 + G(r) in X,Y,Z: 0.1500159765E-02 0.1513327518E-02 0.8341655689E-03 + Hamiltonian kinetic energy K(r): -0.1233497505E-02 + Potential energy density V(r): -0.2614155346E-02 + Energy density E(r) or H(r): 0.1233497505E-02 + Laplacian of electron density: 0.2032460143E-01 + Electron localization function (ELF): 0.7502979540E-02 + Localized orbital locator (LOL): 0.8018277372E-01 + Local information entropy: 0.1750203640E-03 + Reduced density gradient (RDG): 0.6211845309E-15 + Reduced density gradient with promolecular approximation: 0.4298092050E+00 + Sign(lambda2)*rho: 0.4370228030E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9394106155E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7886757559E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4797565003E-03 + Wavefunction value for orbital 1 : 0.2179637615E-04 + Average local ionization energy (ALIE): 0.4301655141E+00 + Delta-g (under promolecular approximation): 0.1028304224E-01 + Delta-g (under Hirshfeld partition): 0.6941564845E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5098856071E+02 + ESP from electrons: -0.4389281906E+02 + Total ESP: 0.7095741646E+01 a.u. ( 0.1930849E+03 eV, 0.4452649E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7589415207E-18 0.2168404345E-18 -0.2656295323E-17 + Norm of gradient is: 0.2771085861E-17 + + Components of Laplacian in x/y/z are: + 0.8967161848E-02 0.8936623950E-02 0.2420815630E-02 + Total: 0.2032460143E-01 + + Hessian matrix: + 0.8967161848E-02 -0.2898219420E-02 0.1669001356E-02 + -0.2898219420E-02 0.8936623950E-02 0.7022916943E-03 + 0.1669001356E-02 0.7022916943E-03 0.2420815630E-02 + Eigenvalues of Hessian: 0.1725824567E-02 0.6696046668E-02 0.1190273019E-01 + Eigenvectors(columns) of Hessian: + -0.2988740962E+00 0.6238693702E+00 -0.7221227621E+00 + -0.2107731798E+00 0.6948667202E+00 0.6875572033E+00 + 0.9307249547E+00 0.3576971485E+00 -0.7618273203E-01 + Determinant of Hessian: 0.1375503526E-06 + Ellipticity of electron density: -0.742262 + eta index: 0.144994 + + ---------------- CP 92, Type (3,+1) ---------------- + Position (Bohr): -2.732680623125 0.143895163933 3.603704028647 + Position (Angstrom): -1.446072310434 0.076146041513 1.906998046799 + Density of all electrons: 0.6669297719E-02 + Density of Alpha electrons: 0.3334648860E-02 + Density of Beta electrons: 0.3334648860E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5715765658E-02 + G(r) in X,Y,Z: 0.5577257187E-03 0.3111138265E-02 0.2046901674E-02 + Hamiltonian kinetic energy K(r): -0.1030130917E-02 + Potential energy density V(r): -0.4685634741E-02 + Energy density E(r) or H(r): 0.1030130917E-02 + Laplacian of electron density: 0.2698358630E-01 + Electron localization function (ELF): 0.1384675878E-01 + Localized orbital locator (LOL): 0.1061075494E+00 + Local information entropy: 0.2568801219E-03 + Reduced density gradient (RDG): 0.5775762067E-15 + Reduced density gradient with promolecular approximation: 0.4725080619E+00 + Sign(lambda2)*rho: 0.6669297719E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8890217152E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2152709157E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4745462791E-03 + Wavefunction value for orbital 1 : 0.1580439932E-04 + Average local ionization energy (ALIE): 0.3799596653E+00 + Delta-g (under promolecular approximation): 0.1336187250E-01 + Delta-g (under Hirshfeld partition): 0.1237716387E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4633387079E+02 + ESP from electrons: -0.4105335133E+02 + Total ESP: 0.5280519463E+01 a.u. ( 0.1436902E+03 eV, 0.3313579E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.6234162492E-18 -0.4119968255E-17 0.8673617380E-18 + Norm of gradient is: 0.4256184046E-17 + + Components of Laplacian in x/y/z are: + -0.2722247712E-02 0.1999602703E-01 0.9709806981E-02 + Total: 0.2698358630E-01 + + Hessian matrix: + -0.2722247712E-02 0.6358744946E-02 -0.3101094268E-02 + 0.6358744946E-02 0.1999602703E-01 -0.5611256335E-02 + -0.3101094268E-02 -0.5611256335E-02 0.9709806981E-02 + Eigenvalues of Hessian: -0.4576808717E-02 0.7247059820E-02 0.2431333520E-01 + Eigenvectors(columns) of Hessian: + 0.9672366501E+00 -0.2096761264E-01 -0.2530091341E+00 + -0.2222868394E+00 0.4114952849E+00 -0.8838892417E+00 + 0.1226451129E+00 0.9111706699E+00 0.3933524966E+00 + Determinant of Hessian: -0.8064345865E-06 + Ellipticity of electron density: -1.631540 + eta index: 0.188243 + + ---------------- CP 93, Type (3,+1) ---------------- + Position (Bohr): 1.734840686391 1.130640728717 1.811730736465 + Position (Angstrom): 0.918038155786 0.598309307356 0.958726618030 + Density of all electrons: 0.2031924370E-01 + Density of Alpha electrons: 0.1015962185E-01 + Density of Beta electrons: 0.1015962185E-01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2017015790E-01 + G(r) in X,Y,Z: 0.3732644975E-02 0.6678432346E-02 0.9759080579E-02 + Hamiltonian kinetic energy K(r): -0.5227893032E-03 + Potential energy density V(r): -0.1964736860E-01 + Energy density E(r) or H(r): 0.5227893032E-03 + Laplacian of electron density: 0.8277178881E-01 + Electron localization function (ELF): 0.4429002955E-01 + Localized orbital locator (LOL): 0.1772120036E+00 + Local information entropy: 0.7006154549E-03 + Reduced density gradient (RDG): 0.2708895805E-15 + Reduced density gradient with promolecular approximation: 0.7351047212E-01 + Sign(lambda2)*rho: 0.2031924370E-01 + Sign(lambda2)*rho with promolecular approximation: 0.2402931013E-01 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1001063023E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2393940660E-02 + Wavefunction value for orbital 1 : 0.4635848577E-05 + Average local ionization energy (ALIE): 0.5674372403E+00 + Delta-g (under promolecular approximation): 0.4449780634E-01 + Delta-g (under Hirshfeld partition): 0.3970058972E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5761339809E+02 + ESP from electrons: -0.4788685748E+02 + Total ESP: 0.9726540606E+01 a.u. ( 0.2646726E+03 eV, 0.6103501E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8673617380E-17 0.5095750211E-17 -0.1084202172E-17 + Norm of gradient is: 0.1011799402E-16 + + Components of Laplacian in x/y/z are: + 0.7892443564E-03 0.2251264263E-01 0.5946990182E-01 + Total: 0.8277178881E-01 + + Hessian matrix: + 0.7892443564E-03 0.1927707228E-01 0.2239392927E-01 + 0.1927707228E-01 0.2251264263E-01 -0.1529364731E-01 + 0.2239392927E-01 -0.1529364731E-01 0.5946990182E-01 + Eigenvalues of Hessian: -0.1972353446E-01 0.3369166247E-01 0.6880366080E-01 + Eigenvectors(columns) of Hessian: + -0.8111002107E+00 0.5275998151E+00 0.2524972939E+00 + 0.4873231626E+00 0.8483032080E+00 -0.2071178469E+00 + 0.3234696021E+00 0.4494554944E-01 0.9451705212E+00 + Determinant of Hessian: -0.4572131687E-04 + Ellipticity of electron density: -1.585413 + eta index: 0.286664 + + ---------------- CP 94, Type (3,-1) ---------------- + Position (Bohr): 0.559216252439 0.673162380473 -0.830574927205 + Position (Angstrom): 0.295924496757 0.356222190984 -0.439521323424 + Density of all electrons: 0.1392764161E+02 + Density of Alpha electrons: 0.6963820803E+01 + Density of Beta electrons: 0.6963820803E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1894152223E+03 + G(r) in X,Y,Z: 0.8432217207E+02 0.3822391157E+02 0.6686913870E+02 + Hamiltonian kinetic energy K(r): 0.3082836234E+03 + Potential energy density V(r): -0.4976988457E+03 + Energy density E(r) or H(r): -0.3082836234E+03 + Laplacian of electron density: -0.4754736041E+03 + Electron localization function (ELF): 0.5989724565E+00 + Localized orbital locator (LOL): 0.5499807218E+00 + Local information entropy: 0.1507074469E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1392764161E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654706347E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1596667717E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3136005823E+02 + Wavefunction value for orbital 1 : -0.1474424589E-05 + Average local ionization energy (ALIE): 0.6204026559E+01 + Delta-g (under promolecular approximation): 0.1959286865E-02 + Delta-g (under Hirshfeld partition): 0.4026116390E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777558213E+03 + ESP from electrons: -0.8006473859E+02 + Total ESP: 0.9769108269E+02 a.u. ( 0.2658310E+04 eV, 0.6130213E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4529709940E-13 0.1065814104E-13 -0.1509903313E-13 + Norm of gradient is: 0.4892242826E-13 + + Components of Laplacian in x/y/z are: + -0.5870929715E+01 -0.3332700346E+03 -0.1363326398E+03 + Total: -0.4754736041E+03 + + Hessian matrix: + -0.5870929715E+01 -0.2885314136E+03 -0.7901444397E+02 + -0.2885314136E+03 -0.3332700346E+03 0.2291093948E+03 + -0.7901444397E+02 0.2291093948E+03 -0.1363326398E+03 + Eigenvalues of Hessian: -0.5665074851E+03 -0.1649411379E+03 0.2559750189E+03 + Eigenvectors(columns) of Hessian: + 0.3805937284E+00 -0.5822727192E+00 -0.7184058006E+00 + 0.8433849128E+00 -0.1000669783E+00 0.5279095459E+00 + -0.3792760245E+00 -0.8068116759E+00 0.4529951621E+00 + Determinant of Hessian: 0.2391840540E+08 + Ellipticity of electron density: 2.434604 + eta index: 2.213136 + + ---------------- CP 95, Type (3,-1) ---------------- + Position (Bohr): 0.310854730513 0.351219760127 -0.617568338043 + Position (Angstrom): 0.164497239289 0.185857493078 -0.326803090668 + Density of all electrons: 0.1683103910E+01 + Density of Alpha electrons: 0.8415519548E+00 + Density of Beta electrons: 0.8415519548E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4301738046E+03 + G(r) in X,Y,Z: 0.1848809070E+03 0.1231879382E+03 0.1221049593E+03 + Hamiltonian kinetic energy K(r): 0.1079699834E+03 + Potential energy density V(r): -0.5381437880E+03 + Energy density E(r) or H(r): -0.1079699834E+03 + Laplacian of electron density: 0.1288815285E+04 + Electron localization function (ELF): 0.2526053894E-03 + Localized orbital locator (LOL): 0.1564685680E-01 + Local information entropy: 0.3109937693E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1683103910E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6357649413E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3558823973E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1322536109E+03 + Wavefunction value for orbital 1 : -0.2917450503E-05 + Average local ionization energy (ALIE): 0.4191655014E+01 + Delta-g (under promolecular approximation): 0.1372939365E-02 + Delta-g (under Hirshfeld partition): 0.7235069111E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6267820216E+03 + ESP from electrons: -0.8259042180E+02 + Total ESP: 0.5441915998E+03 a.u. ( 0.1480821E+05 eV, 0.3414857E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4263256415E-13 -0.1776356839E-14 -0.1865174681E-13 + Norm of gradient is: 0.4656800005E-13 + + Components of Laplacian in x/y/z are: + 0.1022073084E+04 0.1368595614E+03 0.1298826390E+03 + Total: 0.1288815285E+04 + + Hessian matrix: + 0.1022073084E+04 -0.7393290168E+03 -0.7141549686E+03 + -0.7393290168E+03 0.1368595614E+03 0.4814819209E+03 + -0.7141549686E+03 0.4814819209E+03 0.1298826390E+03 + Eigenvalues of Hessian: -0.3488448543E+03 -0.2286608470E+03 0.1866320986E+04 + Eigenvectors(columns) of Hessian: + -0.5110152015E-01 0.6326330797E+00 -0.7727638845E+00 + -0.7412491614E+00 0.4945248144E+00 0.4538665979E+00 + 0.6692819401E+00 0.5960038544E+00 0.4436677700E+00 + Determinant of Hessian: 0.1488711244E+09 + Ellipticity of electron density: 0.525599 + eta index: 0.186916 + + ---------------- CP 96, Type (3,+1) ---------------- + Position (Bohr): -1.630623807506 0.704905531552 4.413333732389 + Position (Angstrom): -0.862888958488 0.373019943137 2.335435635290 + Density of all electrons: 0.6974202606E-02 + Density of Alpha electrons: 0.3487101303E-02 + Density of Beta electrons: 0.3487101303E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5381787937E-02 + G(r) in X,Y,Z: 0.1698426016E-02 0.1550113515E-02 0.2133248407E-02 + Hamiltonian kinetic energy K(r): -0.9420986379E-03 + Potential energy density V(r): -0.4439689299E-02 + Energy density E(r) or H(r): 0.9420986379E-03 + Laplacian of electron density: 0.2529554630E-01 + Electron localization function (ELF): 0.1804723612E-01 + Localized orbital locator (LOL): 0.1195794241E+00 + Local information entropy: 0.2674944833E-03 + Reduced density gradient (RDG): 0.3757520473E-14 + Reduced density gradient with promolecular approximation: 0.4281823934E+00 + Sign(lambda2)*rho: 0.6974202606E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8928654967E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1633190980E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4231164119E-03 + Wavefunction value for orbital 1 : 0.3510550872E-04 + Average local ionization energy (ALIE): 0.3716531526E+00 + Delta-g (under promolecular approximation): 0.1392075286E-01 + Delta-g (under Hirshfeld partition): 0.1312372966E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4576458000E+02 + ESP from electrons: -0.4064839754E+02 + Total ESP: 0.5116182458E+01 a.u. ( 0.1392184E+03 eV, 0.3210456E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2217193443E-16 -0.1713039433E-16 0.1214306433E-16 + Norm of gradient is: 0.3053684819E-16 + + Components of Laplacian in x/y/z are: + 0.7470442687E-02 0.6540875980E-02 0.1128422763E-01 + Total: 0.2529554630E-01 + + Hessian matrix: + 0.7470442687E-02 -0.2923380166E-02 -0.3353996082E-03 + -0.2923380166E-02 0.6540875980E-02 -0.1291271660E-01 + -0.3353996082E-03 -0.1291271660E-01 0.1128422763E-01 + Eigenvalues of Hessian: -0.4717018209E-02 0.7792029703E-02 0.2222053481E-01 + Eigenvectors(columns) of Hessian: + 0.1994320465E+00 0.9736699346E+00 0.1104251663E+00 + 0.7605311755E+00 -0.8273805901E-01 -0.6440083421E+00 + 0.6179151963E+00 -0.2124176832E+00 0.7570069603E+00 + Determinant of Hessian: -0.8167190008E-06 + Ellipticity of electron density: -1.605365 + eta index: 0.212282 + + ---------------- CP 97, Type (3,+1) ---------------- + Position (Bohr): 0.323608786058 -2.950864838889 2.064596180066 + Position (Angstrom): 0.171246394830 -1.561530425195 1.092537248208 + Density of all electrons: 0.4408347476E-02 + Density of Alpha electrons: 0.2204173738E-02 + Density of Beta electrons: 0.2204173738E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3723389182E-02 + G(r) in X,Y,Z: 0.1533349110E-02 0.1596239355E-02 0.5938007168E-03 + Hamiltonian kinetic energy K(r): -0.1173490704E-02 + Potential energy density V(r): -0.2549898477E-02 + Energy density E(r) or H(r): 0.1173490704E-02 + Laplacian of electron density: 0.1958751954E-01 + Electron localization function (ELF): 0.8239926384E-02 + Localized orbital locator (LOL): 0.8374158277E-01 + Local information entropy: 0.1764082699E-03 + Reduced density gradient (RDG): 0.1154904530E-14 + Reduced density gradient with promolecular approximation: 0.4502909899E+00 + Sign(lambda2)*rho: 0.4408347476E-02 + Sign(lambda2)*rho with promolecular approximation: 0.8683235610E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4947775495E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.4310728469E-03 + Wavefunction value for orbital 1 : 0.1925485303E-04 + Average local ionization energy (ALIE): 0.4086052304E+00 + Delta-g (under promolecular approximation): 0.1005593371E-01 + Delta-g (under Hirshfeld partition): 0.7225574505E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4963091000E+02 + ESP from electrons: -0.4302131233E+02 + Total ESP: 0.6609597670E+01 a.u. ( 0.1798563E+03 eV, 0.4147589E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4336808690E-17 -0.2385244779E-17 0.1138412281E-17 + Norm of gradient is: 0.5078708969E-17 + + Components of Laplacian in x/y/z are: + 0.9383616741E-02 0.9713396480E-02 0.4905063220E-03 + Total: 0.1958751954E-01 + + Hessian matrix: + 0.9383616741E-02 -0.3121874515E-02 0.3599125892E-02 + -0.3121874515E-02 0.9713396480E-02 0.1710456631E-02 + 0.3599125892E-02 0.1710456631E-02 0.4905063220E-03 + Eigenvalues of Hessian: -0.1442511507E-02 0.8203963010E-02 0.1282606804E-01 + Eigenvectors(columns) of Hessian: + -0.3679895970E+00 0.5716166451E+00 -0.7333744388E+00 + -0.2406838057E+00 0.7032808429E+00 0.6689300126E+00 + 0.8981397231E+00 0.4226706367E+00 -0.1212211644E+00 + Determinant of Hessian: -0.1517876787E-06 + Ellipticity of electron density: -1.175831 + eta index: 0.112467 + + ---------------- CP 98, Type (3,+1) ---------------- + Position (Bohr): 0.296322820461 0.354606613340 -0.665886919255 + Position (Angstrom): 0.156807283659 0.187649738615 -0.352372182708 + Density of all electrons: 0.1539654362E+01 + Density of Alpha electrons: 0.7698271808E+00 + Density of Beta electrons: 0.7698271808E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4409380632E+03 + G(r) in X,Y,Z: 0.1655199477E+03 0.1089312291E+03 0.1664868864E+03 + Hamiltonian kinetic energy K(r): 0.7648605881E+02 + Potential energy density V(r): -0.5174241220E+03 + Energy density E(r) or H(r): -0.7648605881E+02 + Laplacian of electron density: 0.1457808018E+04 + Electron localization function (ELF): 0.1786687078E-03 + Localized orbital locator (LOL): 0.1319155272E-01 + Local information entropy: 0.2894574140E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1539654362E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5816774698E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3726774271E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1431269833E+03 + Wavefunction value for orbital 1 : -0.2145702394E-05 + Average local ionization energy (ALIE): 0.4564856303E+01 + Delta-g (under promolecular approximation): 0.1380131745E-02 + Delta-g (under Hirshfeld partition): 0.6861436716E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6076687403E+03 + ESP from electrons: -0.8256289719E+02 + Total ESP: 0.5251058431E+03 a.u. ( 0.1428886E+05 eV, 0.3295092E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1243449788E-13 -0.3108624469E-13 -0.5329070518E-14 + Norm of gradient is: 0.3390236480E-13 + + Components of Laplacian in x/y/z are: + 0.1087497468E+04 0.9158106629E+02 0.2787294830E+03 + Total: 0.1457808018E+04 + + Hessian matrix: + 0.1087497468E+04 -0.7277895545E+03 -0.6002101923E+00 + -0.7277895545E+03 0.9158106629E+02 -0.1681877722E+02 + -0.6002101923E+00 -0.1681877722E+02 0.2787294830E+03 + Eigenvalues of Hessian: -0.2927017380E+03 0.2790866194E+03 0.1471423136E+04 + Eigenvectors(columns) of Hessian: + 0.4662783371E+00 -0.1779571705E-01 -0.8844590577E+00 + 0.8842406050E+00 -0.2059144501E-01 0.4665774801E+00 + 0.2651537087E-01 0.9996295838E+00 -0.6134350871E-02 + Determinant of Hessian: -0.1201992884E+09 + Ellipticity of electron density: -2.048785 + eta index: 0.198924 + + ---------------- CP 99, Type (3,+1) ---------------- + Position (Bohr): 0.380872219928 -0.009637577355 -0.977545045439 + Position (Angstrom): 0.201548899052 -0.005099986305 -0.517294560677 + Density of all electrons: 0.1255976297E+02 + Density of Alpha electrons: 0.6279881485E+01 + Density of Beta electrons: 0.6279881485E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1918607015E+03 + G(r) in X,Y,Z: 0.7789051677E+02 0.5700722602E+02 0.5696295869E+02 + Hamiltonian kinetic energy K(r): 0.2553495698E+03 + Potential energy density V(r): -0.4472102713E+03 + Energy density E(r) or H(r): -0.2553495698E+03 + Laplacian of electron density: -0.2539554733E+03 + Electron localization function (ELF): 0.5077340847E+00 + Localized orbital locator (LOL): 0.5038672867E+00 + Local information entropy: 0.1406103042E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1255976297E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1632360056E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1679271136E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1926208075E+02 + Wavefunction value for orbital 1 : -0.3101626748E-05 + Average local ionization energy (ALIE): 0.6885954415E+01 + Delta-g (under promolecular approximation): 0.1886168515E-02 + Delta-g (under Hirshfeld partition): 0.3463355904E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760694644E+03 + ESP from electrons: -0.7974279516E+02 + Total ESP: 0.9632666923E+02 a.u. ( 0.2621182E+04 eV, 0.6044595E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2087219286E-13 0.3019806627E-13 0.8881784197E-14 + Norm of gradient is: 0.3776847537E-13 + + Components of Laplacian in x/y/z are: + 0.7983738799E+02 -0.1667012568E+03 -0.1670916045E+03 + Total: -0.2539554733E+03 + + Hessian matrix: + 0.7983738799E+02 -0.1036850366E+02 -0.1182524804E+02 + -0.1036850366E+02 -0.1667012568E+03 -0.3773197583E+03 + -0.1182524804E+02 -0.3773197583E+03 -0.1670916045E+03 + Eigenvalues of Hessian: -0.5446106520E+03 0.8022371953E+02 0.2104314592E+03 + Eigenvectors(columns) of Hessian: + -0.2512410701E-01 0.9996533142E+00 -0.7875959251E-02 + -0.7066765814E+00 -0.2333220659E-01 -0.7071519055E+00 + -0.7070905095E+00 -0.1220080419E-01 0.7070177875E+00 + Determinant of Hessian: -0.9193896114E+07 + Ellipticity of electron density: -7.788649 + eta index: 2.588067 + + ---------------- CP 100, Type (3,-1) ---------------- + Position (Bohr): 0.468635418715 0.354984438528 -0.713957384257 + Position (Angstrom): 0.247991183806 0.187849675094 -0.377809977304 + Density of all electrons: 0.1704296365E+01 + Density of Alpha electrons: 0.8521481824E+00 + Density of Beta electrons: 0.8521481824E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4333952147E+03 + G(r) in X,Y,Z: 0.1768968618E+03 0.1292253287E+03 0.1272730242E+03 + Hamiltonian kinetic energy K(r): 0.1112875807E+03 + Potential energy density V(r): -0.5446827953E+03 + Energy density E(r) or H(r): -0.1112875807E+03 + Laplacian of electron density: 0.1288430536E+04 + Electron localization function (ELF): 0.2594617208E-03 + Localized orbital locator (LOL): 0.1585449161E-01 + Local information entropy: 0.3141369266E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1704296365E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6394504290E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7635381996E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1108599252E+03 + Wavefunction value for orbital 1 : 0.9279142215E-05 + Average local ionization energy (ALIE): 0.4148233186E+01 + Delta-g (under promolecular approximation): 0.1475406341E-02 + Delta-g (under Hirshfeld partition): 0.7500732706E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6280431299E+03 + ESP from electrons: -0.8260173715E+02 + Total ESP: 0.5454413927E+03 a.u. ( 0.1484222E+05 eV, 0.3422699E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1065814104E-13 -0.7105427358E-14 0.1776356839E-14 + Norm of gradient is: 0.1293207299E-13 + + Components of Laplacian in x/y/z are: + 0.8940879011E+03 0.2136079919E+03 0.1807346430E+03 + Total: 0.1288430536E+04 + + Hessian matrix: + 0.8940879011E+03 0.7690844903E+03 -0.7484787656E+03 + 0.7690844903E+03 0.2136079919E+03 -0.5659860310E+03 + -0.7484787656E+03 -0.5659860310E+03 0.1807346430E+03 + Eigenvalues of Hessian: -0.3690574556E+03 -0.2464195126E+03 0.1903907504E+04 + Eigenvectors(columns) of Hessian: + -0.4093896143E-02 0.6852695762E+00 -0.7282780018E+00 + -0.6939741470E+00 -0.5263073374E+00 -0.4913252180E+00 + -0.7199882800E+00 0.5033946707E+00 0.4777140172E+00 + Determinant of Hessian: 0.1731469808E+09 + Ellipticity of electron density: 0.497680 + eta index: 0.193842 + + ---------------- CP 101, Type (3,-1) ---------------- + Position (Bohr): 0.776529292030 0.289255345357 -0.456143397732 + Position (Angstrom): 0.410921604941 0.153067336895 -0.241380690984 + Density of all electrons: 0.1430963309E+02 + Density of Alpha electrons: 0.7154816545E+01 + Density of Beta electrons: 0.7154816545E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1751164843E+03 + G(r) in X,Y,Z: 0.1530855815E+02 0.1140684022E+03 0.4573952400E+02 + Hamiltonian kinetic energy K(r): 0.3235124510E+03 + Potential energy density V(r): -0.4986289353E+03 + Energy density E(r) or H(r): -0.3235124510E+03 + Laplacian of electron density: -0.5935838668E+03 + Electron localization function (ELF): 0.6566402218E+00 + Localized orbital locator (LOL): 0.5803423141E+00 + Local information entropy: 0.1534380434E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430963309E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659771730E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691521910E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4993734508E+02 + Wavefunction value for orbital 1 : -0.4347257738E-05 + Average local ionization energy (ALIE): 0.6019276371E+01 + Delta-g (under promolecular approximation): 0.1758907829E-02 + Delta-g (under Hirshfeld partition): 0.3741590272E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1781681195E+03 + ESP from electrons: -0.8011409067E+02 + Total ESP: 0.9805402888E+02 a.u. ( 0.2668186E+04 eV, 0.6152988E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1054711873E-13 0.5329070518E-14 -0.1776356839E-14 + Norm of gradient is: 0.1194973430E-13 + + Components of Laplacian in x/y/z are: + -0.4887671559E+03 0.1862737305E+03 -0.2910904414E+03 + Total: -0.5935838668E+03 + + Hessian matrix: + -0.4887671559E+03 0.2322931470E+02 -0.1515012825E+03 + 0.2322931470E+02 0.1862737305E+03 0.9909608079E+01 + -0.1515012825E+03 0.9909608079E+01 -0.2910904414E+03 + Eigenvalues of Hessian: -0.5716543338E+03 -0.2090514027E+03 0.1871218697E+03 + Eigenvectors(columns) of Hessian: + 0.8789356405E+00 -0.4758671812E+00 0.3197758202E-01 + -0.3315872561E-01 0.5915625268E-02 0.9994325912E+00 + 0.4757863373E+00 0.8794972605E+00 0.1057969541E-01 + Determinant of Hessian: 0.2236202530E+08 + Ellipticity of electron density: 1.734516 + eta index: 3.054984 + + ---------------- CP 102, Type (3,-3) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + + ---------------- CP 103, Type (3,-3) ---------------- + Corresponding nucleus: 3(C ) + Position (Bohr): 2.643160634122 -5.469807747751 0.746438519151 + Position (Angstrom): 1.398700372333 -2.894497608131 0.394998253675 + Density of all electrons: 0.1124118619E+03 + Density of Alpha electrons: 0.5620593097E+02 + Density of Beta electrons: 0.5620593097E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5750114052E+01 + G(r) in X,Y,Z: 0.1793649188E+01 0.2011802399E+01 0.1944662466E+01 + Hamiltonian kinetic energy K(r): 0.6474835300E+05 + Potential energy density V(r): -0.6475410312E+05 + Energy density E(r) or H(r): -0.6474835300E+05 + Laplacian of electron density: -0.2589704116E+06 + Electron localization function (ELF): 0.9999994150E+00 + Localized orbital locator (LOL): 0.9992357146E+00 + Local information entropy: 0.3658400876E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124118619E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213903191E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1121258068E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3367001151E+04 + Wavefunction value for orbital 1 : -0.4356252046E-04 + Average local ionization energy (ALIE): 0.9517399985E+01 + Delta-g (under promolecular approximation): 0.5137155344E-01 + Delta-g (under Hirshfeld partition): 0.6140295761E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1059617060E+07 + ESP from electrons: -0.5174126028E+02 + Total ESP: 0.1059565318E+07 a.u. ( 0.2883224E+08 eV, 0.6648878E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6168843214E-11 -0.3206013233E-10 -0.2886579864E-14 + Norm of gradient is: 0.3264822690E-10 + + Components of Laplacian in x/y/z are: + -0.8632377307E+05 -0.8632329152E+05 -0.8632334698E+05 + Total: -0.2589704116E+06 + + Hessian matrix: + -0.8632377307E+05 -0.4627509211E+00 -0.7608976583E+00 + -0.4627509211E+00 -0.8632329152E+05 0.2172113439E+00 + -0.7608976583E+00 0.2172113439E+00 -0.8632334698E+05 + Eigenvalues of Hessian: -0.8632440710E+05 -0.8632350404E+05 -0.8632250042E+05 + Eigenvectors(columns) of Hessian: + -0.8120667026E+00 -0.1234004041E+00 0.5703683116E+00 + -0.2326453001E+00 -0.8279010725E+00 -0.5103488792E+00 + -0.5351857948E+00 0.5471308385E+00 -0.6436023700E+00 + Determinant of Hessian: -0.6432601930E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000022 + + ---------------- CP 104, Type (3,-3) ---------------- + Corresponding nucleus: 4(C ) + Position (Bohr): 3.595582298560 -7.865419326346 0.371897928053 + Position (Angstrom): 1.902700212324 -4.162200661699 0.196799908308 + Density of all electrons: 0.1124380540E+03 + Density of Alpha electrons: 0.5621902698E+02 + Density of Beta electrons: 0.5621902698E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778242898E+01 + G(r) in X,Y,Z: 0.1783335218E+01 0.2057647545E+01 0.1937260135E+01 + Hamiltonian kinetic energy K(r): 0.6476411023E+05 + Potential energy density V(r): -0.6476988848E+05 + Energy density E(r) or H(r): -0.6476411023E+05 + Laplacian of electron density: -0.2590333280E+06 + Electron localization function (ELF): 0.9999994097E+00 + Localized orbital locator (LOL): 0.9992322766E+00 + Local information entropy: 0.3658304189E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124380540E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213962040E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3749114752E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2381299539E+04 + Wavefunction value for orbital 1 : 0.1071048166E-04 + Average local ionization energy (ALIE): 0.9497446436E+01 + Delta-g (under promolecular approximation): 0.3747964002E-01 + Delta-g (under Hirshfeld partition): 0.4631984143E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4676523931E+07 + ESP from electrons: -0.4641549708E+02 + Total ESP: 0.4676477516E+07 a.u. ( 0.1272534E+09 eV, 0.2934536E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1847409725E-10 0.6507017147E-11 0.9512390875E-12 + Norm of gradient is: 0.1960965061E-10 + + Components of Laplacian in x/y/z are: + -0.8634485016E+05 -0.8634407745E+05 -0.8634440035E+05 + Total: -0.2590333280E+06 + + Hessian matrix: + -0.8634485016E+05 -0.2319427470E+00 -0.5124930176E+00 + -0.2319427470E+00 -0.8634407745E+05 -0.1589322597E+00 + -0.5124930176E+00 -0.1589322597E+00 -0.8634440035E+05 + Eigenvalues of Hessian: -0.8634525219E+05 -0.8634406623E+05 -0.8634400953E+05 + Eigenvectors(columns) of Hessian: + -0.8135580189E+00 -0.5656043654E+00 0.1349631495E+00 + -0.2327247306E+00 0.1040135063E+00 -0.9669645238E+00 + -0.5328813654E+00 0.8180910050E+00 0.2162511457E+00 + Determinant of Hessian: -0.6437291437E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000014 + + ---------------- CP 105, Type (3,-3) ---------------- + Corresponding nucleus: 5(C ) + Position (Bohr): 5.118512695743 -8.269065028904 -1.774263698007 + Position (Angstrom): 2.708600272305 -4.375800768771 -0.938899915118 + Density of all electrons: 0.1124494665E+03 + Density of Alpha electrons: 0.5622473326E+02 + Density of Beta electrons: 0.5622473326E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5748373130E+01 + G(r) in X,Y,Z: 0.1744977573E+01 0.2058805651E+01 0.1944589906E+01 + Hamiltonian kinetic energy K(r): 0.6477146166E+05 + Potential energy density V(r): -0.6477721003E+05 + Energy density E(r) or H(r): -0.6477146166E+05 + Laplacian of electron density: -0.2590628531E+06 + Electron localization function (ELF): 0.9999994160E+00 + Localized orbital locator (LOL): 0.9992363713E+00 + Local information entropy: 0.3658261990E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124494665E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213964733E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2835114323E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2085418799E+04 + Wavefunction value for orbital 1 : -0.1008988803E-04 + Average local ionization energy (ALIE): 0.9505928676E+01 + Delta-g (under promolecular approximation): 0.3624926101E-01 + Delta-g (under Hirshfeld partition): 0.4451655749E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3989245150E+07 + ESP from electrons: -0.4482089263E+02 + Total ESP: 0.3989200329E+07 a.u. ( 0.1085517E+09 eV, 0.2503263E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2914726793E-10 0.2462630100E-10 -0.6999373303E-11 + Norm of gradient is: 0.3879444748E-10 + + Components of Laplacian in x/y/z are: + -0.8635479152E+05 -0.8635384109E+05 -0.8635422052E+05 + Total: -0.2590628531E+06 + + Hessian matrix: + -0.8635479152E+05 -0.2848449584E+00 -0.6530130059E+00 + -0.2848449584E+00 -0.8635384109E+05 -0.1872144002E+00 + -0.6530130059E+00 -0.1872144002E+00 -0.8635422052E+05 + Eigenvalues of Hessian: -0.8635529844E+05 -0.8635379334E+05 -0.8635376135E+05 + Eigenvectors(columns) of Hessian: + -0.8147849616E+00 -0.5516350109E+00 0.1783936127E+00 + -0.2277430222E+00 0.2156962084E-01 -0.9734823405E+00 + -0.5331590590E+00 0.8338066719E+00 0.1432056273E+00 + Determinant of Hessian: -0.6439492897E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 106, Type (3,-3) ---------------- + Corresponding nucleus: 16(H ) + Position (Bohr): 5.850854638684 -10.075923523537 -2.151413851508 + Position (Angstrom): 3.096138939098 -5.331949107457 -1.138479181439 + Density of all electrons: 0.3928450825E+00 + Density of Alpha electrons: 0.1964225413E+00 + Density of Beta electrons: 0.1964225413E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7885036017E-02 + G(r) in X,Y,Z: 0.3055609253E-02 0.1875292357E-02 0.2954134407E-02 + Hamiltonian kinetic energy K(r): 0.3196098140E+01 + Potential energy density V(r): -0.3203983176E+01 + Energy density E(r) or H(r): -0.3196098140E+01 + Laplacian of electron density: -0.1275285242E+02 + Electron localization function (ELF): 0.9998297478E+00 + Localized orbital locator (LOL): 0.9871350102E+00 + Local information entropy: 0.9329701781E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3928450825E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852492967E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2218771544E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8565182623E-01 + Wavefunction value for orbital 1 : -0.5443922813E-05 + Average local ionization energy (ALIE): 0.4608194632E+00 + Delta-g (under promolecular approximation): 0.1215841884E+00 + Delta-g (under Hirshfeld partition): 0.2461131689E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4683976168E+02 + ESP from electrons: -0.2825238505E+02 + Total ESP: 0.1858737663E+02 a.u. ( 0.5057882E+03 eV, 0.1166376E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1864827737E-14 0.3076315244E-14 0.4996003611E-15 + Norm of gradient is: 0.3631927655E-14 + + Components of Laplacian in x/y/z are: + -0.4372005479E+01 -0.3946207911E+01 -0.4434639027E+01 + Total: -0.1275285242E+02 + + Hessian matrix: + -0.4372005479E+01 -0.2042010342E+00 -0.3993498501E-01 + -0.2042010342E+00 -0.3946207911E+01 0.1057234564E+00 + -0.3993498501E-01 0.1057234564E+00 -0.4434639027E+01 + Eigenvalues of Hessian: -0.4457720049E+01 -0.4452586001E+01 -0.3842546367E+01 + Eigenvectors(columns) of Hessian: + -0.4461885420E+00 -0.8167923074E+00 -0.3657404975E+00 + -0.3484956503E+00 -0.2178407470E+00 0.9116447722E+00 + 0.8242976202E+00 -0.5342244243E+00 0.1874505211E+00 + Determinant of Hessian: -0.7626832772E+02 + Ellipticity of electron density: 0.001153 + eta index: -1.160095 + + ---------------- CP 107, Type (3,-3) ---------------- + Corresponding nucleus: 6(C ) + Position (Bohr): 5.623447754448 -6.289195872618 -3.344438865553 + Position (Angstrom): 2.975800398357 -3.328099130695 -1.769800830909 + Density of all electrons: 0.1124158044E+03 + Density of Alpha electrons: 0.5620790219E+02 + Density of Beta electrons: 0.5620790219E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5799667514E+01 + G(r) in X,Y,Z: 0.1801847099E+01 0.2035777818E+01 0.1962042596E+01 + Hamiltonian kinetic energy K(r): 0.6474993049E+05 + Potential energy density V(r): -0.6475573016E+05 + Energy density E(r) or H(r): -0.6474993049E+05 + Laplacian of electron density: -0.2589765233E+06 + Electron localization function (ELF): 0.9999994049E+00 + Localized orbital locator (LOL): 0.9992291782E+00 + Local information entropy: 0.3658386337E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124158044E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213949813E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1186223967E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2270837101E+04 + Wavefunction value for orbital 1 : -0.2045858356E-04 + Average local ionization energy (ALIE): 0.9505137416E+01 + Delta-g (under promolecular approximation): 0.3689187271E-01 + Delta-g (under Hirshfeld partition): 0.4512578199E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2504126063E+07 + ESP from electrons: -0.4722583456E+02 + Total ESP: 0.2504078838E+07 a.u. ( 0.6813945E+08 eV, 0.1571335E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2003452959E-11 0.3752276267E-10 0.1512504011E-10 + Norm of gradient is: 0.4050602894E-10 + + Components of Laplacian in x/y/z are: + -0.8632583970E+05 -0.8632529721E+05 -0.8632538639E+05 + Total: -0.2589765233E+06 + + Hessian matrix: + -0.8632583970E+05 -0.9469318580E-01 -0.4750728792E+00 + -0.9469318580E-01 -0.8632529721E+05 -0.2220313468E+00 + -0.4750728792E+00 -0.2220313468E+00 -0.8632538639E+05 + Eigenvalues of Hessian: -0.8632618472E+05 -0.8632532706E+05 -0.8632501153E+05 + Eigenvectors(columns) of Hessian: + -0.8094219293E+00 0.4344126907E+00 -0.3951224550E+00 + -0.2223350544E+00 -0.8494794413E+00 -0.4784890828E+00 + -0.5435101323E+00 -0.2994499840E+00 0.7841724576E+00 + Determinant of Hessian: -0.6433057373E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 108, Type (3,-3) ---------------- + Corresponding nucleus: 17(H ) + Position (Bohr): 6.746180313950 -6.571178679304 -4.952247567759 + Position (Angstrom): 3.569924882785 -3.477318005859 -2.620616555608 + Density of all electrons: 0.3967195607E+00 + Density of Alpha electrons: 0.1983597803E+00 + Density of Beta electrons: 0.1983597803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8655835411E-02 + G(r) in X,Y,Z: 0.3163971390E-02 0.2997917934E-02 0.2493946086E-02 + Hamiltonian kinetic energy K(r): 0.3240349990E+01 + Potential energy density V(r): -0.3249005825E+01 + Energy density E(r) or H(r): -0.3240349990E+01 + Laplacian of electron density: -0.1292677662E+02 + Electron localization function (ELF): 0.9998014886E+00 + Localized orbital locator (LOL): 0.9861207980E+00 + Local information entropy: 0.9407610035E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3967195607E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2863331066E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8468701257E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9667769696E-01 + Wavefunction value for orbital 1 : 0.4367773294E-06 + Average local ionization energy (ALIE): 0.4669670319E+00 + Delta-g (under promolecular approximation): 0.1230759500E+00 + Delta-g (under Hirshfeld partition): 0.2496368118E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5070540467E+02 + ESP from electrons: -0.3149861626E+02 + Total ESP: 0.1920678841E+02 a.u. ( 0.5226433E+03 eV, 0.1205245E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1550842788E-14 0.3321995456E-15 0.4198030812E-15 + Norm of gradient is: 0.1640641495E-14 + + Components of Laplacian in x/y/z are: + -0.4316311715E+01 -0.4500108030E+01 -0.4110356873E+01 + Total: -0.1292677662E+02 + + Hessian matrix: + -0.4316311715E+01 -0.5106133574E-01 -0.2777634787E+00 + -0.5106133574E-01 -0.4500108030E+01 0.7551815888E-01 + -0.2777634787E+00 0.7551815888E-01 -0.4110356873E+01 + Eigenvalues of Hessian: -0.4514331158E+01 -0.4509268286E+01 -0.3903177174E+01 + Eigenvectors(columns) of Hessian: + 0.1175911777E+00 -0.8171257491E+00 -0.5643383959E+00 + -0.9584170096E+00 -0.2421778764E+00 0.1509526809E+00 + 0.2600175967E+00 -0.5231208142E+00 0.8116251987E+00 + Determinant of Hessian: -0.7945436386E+02 + Ellipticity of electron density: 0.001123 + eta index: -1.156579 + + ---------------- CP 109, Type (3,-3) ---------------- + Corresponding nucleus: 7(C ) + Position (Bohr): 4.613574630504 -3.850127201759 -2.853860739946 + Position (Angstrom): 2.441398555263 -2.037399574249 -1.510198066670 + Density of all electrons: 0.1123867528E+03 + Density of Alpha electrons: 0.5619337641E+02 + Density of Beta electrons: 0.5619337641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5760889011E+01 + G(r) in X,Y,Z: 0.1795735842E+01 0.2098320500E+01 0.1866832670E+01 + Hamiltonian kinetic energy K(r): 0.6473308797E+05 + Potential energy density V(r): -0.6473884886E+05 + Energy density E(r) or H(r): -0.6473308797E+05 + Laplacian of electron density: -0.2589093083E+06 + Electron localization function (ELF): 0.9999994123E+00 + Localized orbital locator (LOL): 0.9992339986E+00 + Local information entropy: 0.3658493359E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123867528E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213916627E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8632710075E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3097177467E+04 + Wavefunction value for orbital 1 : -0.1367905087E-04 + Average local ionization energy (ALIE): 0.9542744651E+01 + Delta-g (under promolecular approximation): 0.4540728978E-01 + Delta-g (under Hirshfeld partition): 0.5405706151E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1287855390E+07 + ESP from electrons: -0.5324988881E+02 + Total ESP: 0.1287802140E+07 a.u. ( 0.3504288E+08 eV, 0.8081087E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2073385907E-10 -0.4939604281E-11 0.3850253449E-11 + Norm of gradient is: 0.2165911019E-10 + + Components of Laplacian in x/y/z are: + -0.8630341509E+05 -0.8630259037E+05 -0.8630330286E+05 + Total: -0.2589093083E+06 + + Hessian matrix: + -0.8630341509E+05 -0.1786559108E+00 -0.1599143206E+00 + -0.1786559108E+00 -0.8630259037E+05 -0.1334219220E+00 + -0.1599143206E+00 -0.1334219220E+00 -0.8630330286E+05 + Eigenvalues of Hessian: -0.8630357873E+05 -0.8630318954E+05 -0.8630254005E+05 + Eigenvectors(columns) of Hessian: + 0.7940117364E+00 0.5822672404E+00 0.1746717583E+00 + 0.2200253890E+00 -0.7413062688E-02 -0.9754659782E+00 + 0.5666870306E+00 -0.8129636568E+00 0.1339996348E+00 + Determinant of Hessian: -0.6428049750E+15 + Ellipticity of electron density: 0.000005 + eta index: -1.000012 + + ---------------- CP 110, Type (3,+1) ---------------- + Position (Bohr): 0.352500184649 0.350006694180 -0.754765541936 + Position (Angstrom): 0.186535064555 0.185215566223 -0.399404724367 + Density of all electrons: 0.1527048632E+01 + Density of Alpha electrons: 0.7635243161E+00 + Density of Beta electrons: 0.7635243161E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4422810197E+03 + G(r) in X,Y,Z: 0.1400634277E+03 0.1263096922E+03 0.1759078998E+03 + Hamiltonian kinetic energy K(r): 0.7103466920E+02 + Potential energy density V(r): -0.5133156889E+03 + Energy density E(r) or H(r): -0.7103466920E+02 + Laplacian of electron density: 0.1484985402E+04 + Electron localization function (ELF): 0.1727859400E-03 + Localized orbital locator (LOL): 0.1297536918E-01 + Local information entropy: 0.2875423717E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1527048632E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5705973222E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3208741610E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1307832987E+03 + Wavefunction value for orbital 1 : 0.3313397374E-05 + Average local ionization energy (ALIE): 0.4636247893E+01 + Delta-g (under promolecular approximation): 0.1438164687E-02 + Delta-g (under Hirshfeld partition): 0.6946451463E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6035465127E+03 + ESP from electrons: -0.8256066089E+02 + Total ESP: 0.5209858518E+03 a.u. ( 0.1417675E+05 eV, 0.3269238E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1154631946E-13 -0.8881784197E-14 -0.8881784197E-14 + Norm of gradient is: 0.1706135030E-13 + + Components of Laplacian in x/y/z are: + 0.2483757186E+03 0.1741433799E+03 0.1062466304E+04 + Total: 0.1484985402E+04 + + Hessian matrix: + 0.2483757186E+03 -0.4417694907E+03 0.2701959041E+03 + -0.4417694907E+03 0.1741433799E+03 -0.4305317089E+03 + 0.2701959041E+03 -0.4305317089E+03 0.1062466304E+04 + Eigenvalues of Hessian: -0.2492460276E+03 0.3370235170E+03 0.1397207913E+04 + Eigenvectors(columns) of Hessian: + 0.6191299818E+00 -0.6987996721E+00 0.3582695688E+00 + 0.7749785996E+00 0.4700230936E+00 -0.4224765811E+00 + 0.1268315253E+00 0.5392191667E+00 0.8325601807E+00 + Determinant of Hessian: -0.1173679416E+09 + Ellipticity of electron density: -1.739551 + eta index: 0.178389 + + ---------------- CP 111, Type (3,-3) ---------------- + Corresponding nucleus: 8(C ) + Position (Bohr): 5.103959103511 -1.708308012549 -4.394368127235 + Position (Angstrom): 2.700898842959 -0.903997669444 -2.325399469251 + Density of all electrons: 0.1123994349E+03 + Density of Alpha electrons: 0.5619971743E+02 + Density of Beta electrons: 0.5619971743E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5744508179E+01 + G(r) in X,Y,Z: 0.1833701377E+01 0.1949774207E+01 0.1961032595E+01 + Hamiltonian kinetic energy K(r): 0.6474150924E+05 + Potential energy density V(r): -0.6474725375E+05 + Energy density E(r) or H(r): -0.6474150924E+05 + Laplacian of electron density: -0.2589430589E+06 + Electron localization function (ELF): 0.9999994159E+00 + Localized orbital locator (LOL): 0.9992363185E+00 + Local information entropy: 0.3658446673E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123994349E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213911082E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5968284927E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2965612751E+04 + Wavefunction value for orbital 1 : 0.1524055772E-04 + Average local ionization energy (ALIE): 0.9547038608E+01 + Delta-g (under promolecular approximation): 0.4526591216E-01 + Delta-g (under Hirshfeld partition): 0.5389931019E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1190287892E+07 + ESP from electrons: -0.5298178361E+02 + Total ESP: 0.1190234910E+07 a.u. ( 0.3238794E+08 eV, 0.7468843E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1652386561E-10 -0.4822808819E-12 0.3785793901E-10 + Norm of gradient is: 0.4130973584E-10 + + Components of Laplacian in x/y/z are: + -0.8631454037E+05 -0.8631434256E+05 -0.8631417598E+05 + Total: -0.2589430589E+06 + + Hessian matrix: + -0.8631454037E+05 0.3982417717E-01 -0.4934589024E+00 + 0.3982417717E-01 -0.8631434256E+05 -0.2884161952E+00 + -0.4934589024E+00 -0.2884161952E+00 -0.8631417598E+05 + Eigenvalues of Hessian: -0.8631491822E+05 -0.8631441951E+05 -0.8631372118E+05 + Eigenvectors(columns) of Hessian: + -0.7592071039E+00 -0.4301659899E+00 -0.4884278806E+00 + -0.2487993721E+00 0.8852676231E+00 -0.3929377914E+00 + -0.6014178629E+00 0.1768006126E+00 0.7791264965E+00 + Determinant of Hessian: -0.6430563898E+15 + Ellipticity of electron density: 0.000006 + eta index: -1.000014 + + ---------------- CP 112, Type (3,-3) ---------------- + Corresponding nucleus: 9(C ) + Position (Bohr): 6.786762293895 -1.740817573838 -6.485917042226 + Position (Angstrom): 3.591399941745 -0.921200988414 -3.432199490553 + Density of all electrons: 0.1124144246E+03 + Density of Alpha electrons: 0.5620721231E+02 + Density of Beta electrons: 0.5620721231E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5802364940E+01 + G(r) in X,Y,Z: 0.1821718664E+01 0.2075030786E+01 0.1905615490E+01 + Hamiltonian kinetic energy K(r): 0.6474903328E+05 + Potential energy density V(r): -0.6475483564E+05 + Energy density E(r) or H(r): -0.6474903328E+05 + Laplacian of electron density: -0.2589729237E+06 + Electron localization function (ELF): 0.9999994043E+00 + Localized orbital locator (LOL): 0.9992288042E+00 + Local information entropy: 0.3658391426E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124144246E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213953638E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3998831179E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2158478847E+04 + Wavefunction value for orbital 1 : -0.9810805179E-05 + Average local ionization energy (ALIE): 0.9509953242E+01 + Delta-g (under promolecular approximation): 0.3689901878E-01 + Delta-g (under Hirshfeld partition): 0.4513079842E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2839038035E+07 + ESP from electrons: -0.4678760163E+02 + Total ESP: 0.2838991247E+07 a.u. ( 0.7725288E+08 eV, 0.1781495E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3597855347E-10 0.8152256648E-11 0.6310507672E-12 + Norm of gradient is: 0.3689598655E-10 + + Components of Laplacian in x/y/z are: + -0.8632461717E+05 -0.8632388321E+05 -0.8632442327E+05 + Total: -0.2589729237E+06 + + Hessian matrix: + -0.8632461717E+05 -0.1851736309E+00 -0.3930728279E+00 + -0.1851736309E+00 -0.8632388321E+05 -0.1902668675E+00 + -0.3930728279E+00 -0.1902668675E+00 -0.8632442327E+05 + Eigenvalues of Hessian: -0.8632498783E+05 -0.8632411931E+05 -0.8632381653E+05 + Eigenvectors(columns) of Hessian: + 0.7598836711E+00 0.6407542968E+00 0.1095935103E+00 + 0.2319824599E+00 -0.1098038233E+00 -0.9665025911E+00 + 0.6072569017E+00 -0.7598533092E+00 0.2320818903E+00 + Determinant of Hessian: -0.6432789127E+15 + Ellipticity of electron density: 0.000010 + eta index: -1.000014 + + ---------------- CP 113, Type (3,-3) ---------------- + Corresponding nucleus: 19(H ) + Position (Bohr): 8.502270313863 0.374567227274 -9.385707252145 + Position (Angstrom): 4.499207691033 0.198212440625 -4.966702386042 + Density of all electrons: 0.3927677185E+00 + Density of Alpha electrons: 0.1963838592E+00 + Density of Beta electrons: 0.1963838592E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7875114356E-02 + G(r) in X,Y,Z: 0.2696778826E-02 0.2842827014E-02 0.2335508516E-02 + Hamiltonian kinetic energy K(r): 0.3195177323E+01 + Potential energy density V(r): -0.3203052437E+01 + Energy density E(r) or H(r): -0.3195177323E+01 + Laplacian of electron density: -0.1274920883E+02 + Electron localization function (ELF): 0.9998300639E+00 + Localized orbital locator (LOL): 0.9871468259E+00 + Local information entropy: 0.9328144734E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3927677185E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2852307043E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4733403946E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8007708438E-01 + Wavefunction value for orbital 1 : 0.2348403447E-05 + Average local ionization energy (ALIE): 0.4684394045E+00 + Delta-g (under promolecular approximation): 0.1215744327E+00 + Delta-g (under Hirshfeld partition): 0.2460978995E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4618338646E+02 + ESP from electrons: -0.2761504190E+02 + Total ESP: 0.1856834456E+02 a.u. ( 0.5052704E+03 eV, 0.1165182E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1816255479E-14 -0.9801187639E-16 -0.3013214678E-14 + Norm of gradient is: 0.3519638190E-14 + + Components of Laplacian in x/y/z are: + -0.4211779644E+01 -0.4456264300E+01 -0.4081164891E+01 + Total: -0.1274920883E+02 + + Hessian matrix: + -0.4211779644E+01 -0.3302328134E-02 -0.2981578561E+00 + -0.3302328134E-02 -0.4456264300E+01 0.5810712338E-02 + -0.2981578561E+00 0.5810712338E-02 -0.4081164891E+01 + Eigenvalues of Hessian: -0.4456570057E+01 -0.4451463682E+01 -0.3841175097E+01 + Eigenvectors(columns) of Hessian: + 0.1605676385E+00 -0.7624063617E+00 -0.6268608882E+00 + -0.9766629320E+00 -0.2145098751E+00 0.1072523891E-01 + 0.1426448412E+00 -0.6105096667E+00 0.7790573767E+00 + Determinant of Hessian: -0.7620222932E+02 + Ellipticity of electron density: 0.001147 + eta index: -1.160210 + + ---------------- CP 114, Type (3,-3) ---------------- + Corresponding nucleus: 18(H ) + Position (Bohr): 7.685963520271 -3.434169312814 -6.984660913644 + Position (Angstrom): 4.067236738759 -1.817284138723 -3.696123381385 + Density of all electrons: 0.3962144940E+00 + Density of Alpha electrons: 0.1981072470E+00 + Density of Beta electrons: 0.1981072470E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8616745488E-02 + G(r) in X,Y,Z: 0.3143189210E-02 0.2335908306E-02 0.3137647972E-02 + Hamiltonian kinetic energy K(r): 0.3234355822E+01 + Potential energy density V(r): -0.3242972568E+01 + Energy density E(r) or H(r): -0.3234355822E+01 + Laplacian of electron density: -0.1290295631E+02 + Electron localization function (ELF): 0.9998024381E+00 + Localized orbital locator (LOL): 0.9861536491E+00 + Local information entropy: 0.9397461922E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3962144940E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2862396055E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2648792474E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9386798388E-01 + Wavefunction value for orbital 1 : -0.2232034685E-05 + Average local ionization energy (ALIE): 0.4711371580E+00 + Delta-g (under promolecular approximation): 0.1231005136E+00 + Delta-g (under Hirshfeld partition): 0.2497083238E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5034847032E+02 + ESP from electrons: -0.3121505467E+02 + Total ESP: 0.1913341565E+02 a.u. ( 0.5206467E+03 eV, 0.1200641E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3226585665E-15 -0.9506284648E-15 0.1495331636E-14 + Norm of gradient is: 0.1801060724E-14 + + Components of Laplacian in x/y/z are: + -0.4376650883E+01 -0.4061979542E+01 -0.4464325882E+01 + Total: -0.1290295631E+02 + + Hessian matrix: + -0.4376650883E+01 -0.2370290379E+00 -0.6981873594E-01 + -0.2370290379E+00 -0.4061979542E+01 0.1354585152E+00 + -0.6981873594E-01 0.1354585152E+00 -0.4464325882E+01 + Eigenvalues of Hessian: -0.4506930313E+01 -0.4501922605E+01 -0.3894103389E+01 + Eigenvectors(columns) of Hessian: + -0.4450565138E+00 -0.7708388256E+00 -0.4557764852E+00 + -0.4692764294E+00 -0.2327219308E+00 0.8518333967E+00 + 0.7626954388E+00 -0.5929991635E+00 0.2581620805E+00 + Determinant of Hessian: -0.7901077931E+02 + Ellipticity of electron density: 0.001112 + eta index: -1.157373 + + ---------------- CP 115, Type (3,-3) ---------------- + Corresponding nucleus: 10(C ) + Position (Bohr): 7.254848506577 0.400811620113 -7.840852782751 + Position (Angstrom): 3.839100498234 0.212100375229 -4.149200606677 + Density of all electrons: 0.1124502492E+03 + Density of Alpha electrons: 0.5622512460E+02 + Density of Beta electrons: 0.5622512460E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5743835273E+01 + G(r) in X,Y,Z: 0.1782800661E+01 0.2072015819E+01 0.1889018794E+01 + Hamiltonian kinetic energy K(r): 0.6477195897E+05 + Potential energy density V(r): -0.6477770281E+05 + Energy density E(r) or H(r): -0.6477195897E+05 + Laplacian of electron density: -0.2590648605E+06 + Electron localization function (ELF): 0.9999994169E+00 + Localized orbital locator (LOL): 0.9992369825E+00 + Local information entropy: 0.3658259095E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124502492E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213963133E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8630542417E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1928536566E+04 + Wavefunction value for orbital 1 : -0.8324357919E-05 + Average local ionization energy (ALIE): 0.9513686324E+01 + Delta-g (under promolecular approximation): 0.3622055549E-01 + Delta-g (under Hirshfeld partition): 0.4438151014E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3758884821E+07 + ESP from electrons: -0.4412147947E+02 + Total ESP: 0.3758840700E+07 a.u. ( 0.1022833E+09 eV, 0.2358710E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1418640205E-10 0.1983968545E-11 0.2423050649E-10 + Norm of gradient is: 0.2814795870E-10 + + Components of Laplacian in x/y/z are: + -0.8635532465E+05 -0.8635452642E+05 -0.8635500946E+05 + Total: -0.2590648605E+06 + + Hessian matrix: + -0.8635532465E+05 -0.2286697110E+00 -0.7189151065E+00 + -0.2286697110E+00 -0.8635452642E+05 -0.2217729944E+00 + -0.7189151065E+00 -0.2217729944E+00 -0.8635500946E+05 + Eigenvalues of Hessian: -0.8635597264E+05 -0.8635447548E+05 -0.8635441242E+05 + Eigenvectors(columns) of Hessian: + -0.7584670500E+00 0.4825251756E+00 -0.4380607138E+00 + -0.2143063084E+00 -0.8194518845E+00 -0.5315744681E+00 + -0.6154677411E+00 -0.3093025443E+00 0.7249354425E+00 + Determinant of Hessian: -0.6439642591E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000018 + + ---------------- CP 116, Type (3,-3) ---------------- + Corresponding nucleus: 11(C ) + Position (Bohr): 6.049014082723 2.669238643218 -7.135417878933 + Position (Angstrom): 3.201000401008 1.412500260453 -3.775900531801 + Density of all electrons: 0.1124286869E+03 + Density of Alpha electrons: 0.5621434347E+02 + Density of Beta electrons: 0.5621434347E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5781487716E+01 + G(r) in X,Y,Z: 0.1838695082E+01 0.2028342462E+01 0.1914450172E+01 + Hamiltonian kinetic energy K(r): 0.6475773004E+05 + Potential energy density V(r): -0.6476351153E+05 + Energy density E(r) or H(r): -0.6475773004E+05 + Laplacian of electron density: -0.2590077942E+06 + Electron localization function (ELF): 0.9999994089E+00 + Localized orbital locator (LOL): 0.9992317392E+00 + Local information entropy: 0.3658338792E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124286869E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213961575E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3651736993E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2118797635E+04 + Wavefunction value for orbital 1 : -0.1813001021E-04 + Average local ionization energy (ALIE): 0.9507251122E+01 + Delta-g (under promolecular approximation): 0.3637189860E-01 + Delta-g (under Hirshfeld partition): 0.4467572919E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4601753399E+07 + ESP from electrons: -0.4540346012E+02 + Total ESP: 0.4601707995E+07 a.u. ( 0.1252188E+09 eV, 0.2887618E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3409217353E-10 -0.1723132748E-10 -0.6337597114E-11 + Norm of gradient is: 0.3872157124E-10 + + Components of Laplacian in x/y/z are: + -0.8633618332E+05 -0.8633563651E+05 -0.8633597439E+05 + Total: -0.2590077942E+06 + + Hessian matrix: + -0.8633618332E+05 -0.1642418342E+00 -0.5137307054E+00 + -0.1642418342E+00 -0.8633563651E+05 -0.1427435916E+00 + -0.5137307054E+00 -0.1427435916E+00 -0.8633597439E+05 + Eigenvalues of Hessian: -0.8633664979E+05 -0.8633559097E+05 -0.8633555346E+05 + Eigenvectors(columns) of Hessian: + -0.7563127907E+00 0.2709452097E+00 -0.5954659150E+00 + -0.2098790871E+00 -0.9625834466E+00 -0.1714172602E+00 + -0.6196303183E+00 -0.4669223823E-02 0.7848799061E+00 + Determinant of Hessian: -0.6435387992E+15 + Ellipticity of electron density: 0.000012 + eta index: -1.000013 + + ---------------- CP 117, Type (3,-3) ---------------- + Corresponding nucleus: 12(C ) + Position (Bohr): 4.404571524890 2.585898310244 -5.117752681597 + Position (Angstrom): 2.330798874764 1.368398455494 -2.708198090139 + Density of all electrons: 0.1123961050E+03 + Density of Alpha electrons: 0.5619805249E+02 + Density of Beta electrons: 0.5619805249E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5749292600E+01 + G(r) in X,Y,Z: 0.1847971504E+01 0.1990895505E+01 0.1910425591E+01 + Hamiltonian kinetic energy K(r): 0.6473771933E+05 + Potential energy density V(r): -0.6474346862E+05 + Energy density E(r) or H(r): -0.6473771933E+05 + Laplacian of electron density: -0.2589278801E+06 + Electron localization function (ELF): 0.9999994149E+00 + Localized orbital locator (LOL): 0.9992356452E+00 + Local information entropy: 0.3658458937E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1123961050E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213909937E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1929596638E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2849753785E+04 + Wavefunction value for orbital 1 : -0.2829136114E-05 + Average local ionization energy (ALIE): 0.9532477012E+01 + Delta-g (under promolecular approximation): 0.4937536405E-01 + Delta-g (under Hirshfeld partition): 0.5940050373E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1167445325E+07 + ESP from electrons: -0.5076600311E+02 + Total ESP: 0.1167394559E+07 a.u. ( 0.3176642E+08 eV, 0.7325518E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1264249816E-10 -0.2339128891E-11 -0.3108080460E-10 + Norm of gradient is: 0.3363511109E-10 + + Components of Laplacian in x/y/z are: + -0.8630944274E+05 -0.8630911579E+05 -0.8630932159E+05 + Total: -0.2589278801E+06 + + Hessian matrix: + -0.8630944274E+05 -0.3886534828E+00 -0.6418432470E+00 + -0.3886534828E+00 -0.8630911579E+05 0.1151903267E+00 + -0.6418432470E+00 0.1151903267E+00 -0.8630932159E+05 + Eigenvalues of Hessian: -0.8631007740E+05 -0.8630927897E+05 -0.8630852376E+05 + Eigenvectors(columns) of Hessian: + -0.7584179047E+00 0.1831409948E+00 0.6255091189E+00 + -0.2336445441E+00 0.8195317800E+00 -0.5232378891E+00 + -0.6084509092E+00 -0.5429797764E+00 -0.5787576812E+00 + Determinant of Hessian: -0.6429433119E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000018 + + ---------------- CP 118, Type (3,-1) ---------------- + Position (Bohr): 0.008045253333 0.316980102035 -0.872679549725 + Position (Angstrom): 0.004257364720 0.167738646307 -0.461802130136 + Density of all electrons: 0.1430377098E+02 + Density of Alpha electrons: 0.7151885492E+01 + Density of Beta electrons: 0.7151885492E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1742728456E+03 + G(r) in X,Y,Z: 0.1527999151E+02 0.1135053363E+03 0.4548751784E+02 + Hamiltonian kinetic energy K(r): 0.3233636578E+03 + Potential energy density V(r): -0.4976365034E+03 + Energy density E(r) or H(r): -0.3233636578E+03 + Laplacian of electron density: -0.5963632488E+03 + Electron localization function (ELF): 0.6585074753E+00 + Localized orbital locator (LOL): 0.5813517920E+00 + Local information entropy: 0.1533964209E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1430377098E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1659718375E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1444001757E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5111160142E+02 + Wavefunction value for orbital 1 : 0.5944372946E-05 + Average local ionization energy (ALIE): 0.6026005912E+01 + Delta-g (under promolecular approximation): 0.1684384742E-02 + Delta-g (under Hirshfeld partition): 0.3611209331E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1779342678E+03 + ESP from electrons: -0.7987681784E+02 + Total ESP: 0.9805744996E+02 a.u. ( 0.2668279E+04 eV, 0.6153203E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4551914401E-14 -0.2486899575E-13 -0.2664535259E-13 + Norm of gradient is: 0.3673093640E-13 + + Components of Laplacian in x/y/z are: + -0.4886397167E+03 0.1855048102E+03 -0.2932283423E+03 + Total: -0.5963632488E+03 + + Hessian matrix: + -0.4886397167E+03 0.1917495947E+02 -0.1507386163E+03 + 0.1917495947E+02 0.1855048102E+03 0.1350771949E+02 + -0.1507386163E+03 0.1350771949E+02 -0.2932283423E+03 + Eigenvalues of Hessian: -0.5712857099E+03 -0.2113180443E+03 0.1862405054E+03 + Eigenvectors(columns) of Hessian: + 0.8780840782E+00 -0.4779151860E+00 0.2377870091E-01 + -0.3077123392E-01 -0.6806314452E-02 0.9995032793E+00 + 0.4775159503E+00 0.8783796156E+00 0.2068255633E-01 + Determinant of Hessian: 0.2248350862E+08 + Ellipticity of electron density: 1.703440 + eta index: 3.067462 + + ---------------- CP 119, Type (3,+1) ---------------- + Position (Bohr): 0.836552540037 0.311065159735 -0.667291476287 + Position (Angstrom): 0.442684539910 0.164608593637 -0.353115442281 + Density of all electrons: 0.1232735377E+02 + Density of Alpha electrons: 0.6163676885E+01 + Density of Beta electrons: 0.6163676885E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2067310448E+03 + G(r) in X,Y,Z: 0.1475631874E+01 0.1017659425E+03 0.1034894704E+03 + Hamiltonian kinetic energy K(r): 0.2476772140E+03 + Potential energy density V(r): -0.4544082587E+03 + Energy density E(r) or H(r): -0.2476772140E+03 + Laplacian of electron density: -0.1637846768E+03 + Electron localization function (ELF): 0.4549678572E+00 + Localized orbital locator (LOL): 0.4774380944E+00 + Local information entropy: 0.1388426366E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1232735377E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1627373325E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6798352632E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1169572517E+02 + Wavefunction value for orbital 1 : -0.5990432391E-05 + Average local ionization energy (ALIE): 0.6976064093E+01 + Delta-g (under promolecular approximation): 0.1814588241E-02 + Delta-g (under Hirshfeld partition): 0.3301837282E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758430774E+03 + ESP from electrons: -0.7981361020E+02 + Total ESP: 0.9602946720E+02 a.u. ( 0.2613095E+04 eV, 0.6025945E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1687538997E-13 -0.4440892099E-15 -0.8881784197E-15 + Norm of gradient is: 0.1690458112E-13 + + Components of Laplacian in x/y/z are: + -0.5351948768E+03 0.1803779553E+03 0.1910322447E+03 + Total: -0.1637846768E+03 + + Hessian matrix: + -0.5351948768E+03 -0.1182864836E+02 0.5093258544E+01 + -0.1182864836E+02 0.1803779553E+03 0.1849950233E+02 + 0.5093258544E+01 0.1849950233E+02 0.1910322447E+03 + Eigenvalues of Hessian: -0.5354304945E+03 0.1666768948E+03 0.2049689229E+03 + Eigenvectors(columns) of Hessian: + -0.9998326591E+00 -0.1782003110E-01 -0.4135242715E-02 + -0.1671427874E-01 0.7979935801E+00 0.6024341284E+00 + 0.7435497763E-02 -0.6024024341E+00 0.7981578921E+00 + Determinant of Hessian: -0.1829222446E+08 + Ellipticity of electron density: -4.212386 + eta index: 2.612252 + + ---------------- CP 120, Type (3,-3) ---------------- + Corresponding nucleus: 13(N ) + Position (Bohr): 3.892281135092 0.528743946559 -3.774931584688 + Position (Angstrom): 2.059706475119 0.279799246922 -1.997607767335 + Density of all electrons: 0.1831431872E+03 + Density of Alpha electrons: 0.9157159362E+02 + Density of Beta electrons: 0.9157159362E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1864025507E+02 + G(r) in X,Y,Z: 0.6301171090E+01 0.5618432385E+01 0.6720651595E+01 + Hamiltonian kinetic energy K(r): 0.1450333422E+06 + Potential energy density V(r): -0.1450519825E+06 + Energy density E(r) or H(r): -0.1450333422E+06 + Laplacian of electron density: -0.5800588080E+06 + Electron localization function (ELF): 0.9999987918E+00 + Localized orbital locator (LOL): 0.9989020357E+00 + Local information entropy: 0.2721485035E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831431872E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931240653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2182862111E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8472930505E+04 + Wavefunction value for orbital 1 : 0.1388749740E-04 + Average local ionization energy (ALIE): 0.1328646845E+02 + Delta-g (under promolecular approximation): 0.5567458511E-01 + Delta-g (under Hirshfeld partition): 0.7440356286E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3658455508E+06 + ESP from electrons: -0.5873207976E+02 + Total ESP: 0.3657868187E+06 a.u. ( 0.9953566E+07 eV, 0.2295349E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1832989316E-10 0.1685873663E-11 -0.3743794164E-10 + Norm of gradient is: 0.4171842072E-10 + + Components of Laplacian in x/y/z are: + -0.1933523663E+06 -0.1933557947E+06 -0.1933506469E+06 + Total: -0.5800588080E+06 + + Hessian matrix: + -0.1933523663E+06 0.1122661989E+00 -0.3620514483E+01 + 0.1122661989E+00 -0.1933557947E+06 0.8343624190E-01 + -0.3620514483E+01 0.8343624190E-01 -0.1933506469E+06 + Eigenvalues of Hessian: -0.1933558273E+06 -0.1933551952E+06 -0.1933477854E+06 + Eigenvectors(columns) of Hessian: + 0.1785023631E+00 -0.7639643142E+00 -0.6200769573E+00 + -0.9738654040E+00 -0.2271253087E+00 -0.5187181977E-03 + 0.1404388882E+00 -0.6039640889E+00 0.7845408198E+00 + Determinant of Hessian: -0.7228568700E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000042 + + ---------------- CP 121, Type (3,-1) ---------------- + Position (Bohr): 0.315767835799 0.355389338165 -0.715137139163 + Position (Angstrom): 0.167097142641 0.188063938755 -0.378434276715 + Density of all electrons: 0.1693343521E+01 + Density of Alpha electrons: 0.8466717604E+00 + Density of Beta electrons: 0.8466717604E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4264263555E+03 + G(r) in X,Y,Z: 0.1741616821E+03 0.1281501299E+03 0.1241145436E+03 + Hamiltonian kinetic energy K(r): 0.1067023631E+03 + Potential energy density V(r): -0.5331287186E+03 + Energy density E(r) or H(r): -0.1067023631E+03 + Laplacian of electron density: 0.1278895970E+04 + Electron localization function (ELF): 0.2623123334E-03 + Localized orbital locator (LOL): 0.1593998539E-01 + Local information entropy: 0.3125136562E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693343521E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6288337028E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3013757522E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1185125532E+03 + Wavefunction value for orbital 1 : -0.2142158210E-05 + Average local ionization energy (ALIE): 0.4173721999E+01 + Delta-g (under promolecular approximation): 0.1406548612E-02 + Delta-g (under Hirshfeld partition): 0.7388355504E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6243971744E+03 + ESP from electrons: -0.8256878509E+02 + Total ESP: 0.5418283893E+03 a.u. ( 0.1474390E+05 eV, 0.3400027E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4840572387E-13 0.4996003611E-13 -0.2953193246E-13 + Norm of gradient is: 0.7557284133E-13 + + Components of Laplacian in x/y/z are: + 0.8738298341E+03 0.2165611888E+03 0.1885049468E+03 + Total: 0.1278895970E+04 + + Hessian matrix: + 0.8738298341E+03 -0.7082462051E+03 0.7072524436E+03 + -0.7082462051E+03 0.2165611888E+03 -0.5534820281E+03 + 0.7072524436E+03 -0.5534820281E+03 0.1885049468E+03 + Eigenvalues of Hessian: -0.3515734499E+03 -0.1871410706E+03 0.1817610490E+04 + Eigenvectors(columns) of Hessian: + -0.3724879395E-01 0.6850332857E+00 -0.7275588807E+00 + 0.6731150919E+00 0.5553204630E+00 0.4884007129E+00 + 0.7385990796E+00 -0.4715385253E+00 -0.4817912606E+00 + Determinant of Hessian: 0.1195875589E+09 + Ellipticity of electron density: 0.878655 + eta index: 0.193426 + + ---------------- CP 122, Type (3,-1) ---------------- + Position (Bohr): 0.009050244506 0.090857739693 -0.666836531426 + Position (Angstrom): 0.004789183146 0.048079845280 -0.352874695828 + Density of all electrons: 0.1402687316E+02 + Density of Alpha electrons: 0.7013436580E+01 + Density of Beta electrons: 0.7013436580E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802976147E+03 + G(r) in X,Y,Z: 0.1584470600E+02 0.4602193472E+02 0.1184309739E+03 + Hamiltonian kinetic energy K(r): 0.3122425352E+03 + Potential energy density V(r): -0.4925401499E+03 + Energy density E(r) or H(r): -0.3122425352E+03 + Laplacian of electron density: -0.5277796823E+03 + Electron localization function (ELF): 0.6279695325E+00 + Localized orbital locator (LOL): 0.5650683990E+00 + Local information entropy: 0.1514203938E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1402687316E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655364510E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6849776981E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6240075865E+02 + Wavefunction value for orbital 1 : 0.8606833084E-05 + Average local ionization energy (ALIE): 0.6138138089E+01 + Delta-g (under promolecular approximation): 0.1489984502E-02 + Delta-g (under Hirshfeld partition): 0.3143931409E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776675329E+03 + ESP from electrons: -0.7989062827E+02 + Total ESP: 0.9777690467E+02 a.u. ( 0.2660645E+04 eV, 0.6135599E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 0.1065814104E-13 0.0000000000E+00 + Norm of gradient is: 0.1387379043E-13 + + Components of Laplacian in x/y/z are: + -0.4778127659E+03 -0.2775481276E+03 0.2275812112E+03 + Total: -0.5277796823E+03 + + Hessian matrix: + -0.4778127659E+03 -0.1610070126E+03 0.6208205528E+01 + -0.1610070126E+03 -0.2775481276E+03 -0.2136910596E+02 + 0.6208205528E+01 -0.2136910596E+02 0.2275812112E+03 + Eigenvalues of Hessian: -0.5673155251E+03 -0.1892053315E+03 0.2287411743E+03 + Eigenvectors(columns) of Hessian: + -0.8739126027E+00 -0.4856790226E+00 0.1981539554E-01 + -0.4860430166E+00 0.8725907896E+00 -0.4845100647E-01 + -0.6240905826E-02 0.5197307979E-01 0.9986289852E+00 + Determinant of Hessian: 0.2455287681E+08 + Ellipticity of electron density: 1.998412 + eta index: 2.480164 + + ---------------- CP 123, Type (3,+1) ---------------- + Position (Bohr): 0.656899560362 -0.052424716112 -0.667625348577 + Position (Angstrom): 0.347616277196 -0.027741965055 -0.353292119888 + Density of all electrons: 0.1246067255E+02 + Density of Alpha electrons: 0.6230336274E+01 + Density of Beta electrons: 0.6230336274E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2259280457E+03 + G(r) in X,Y,Z: 0.7834000780E+02 0.4376910127E+02 0.1038189366E+03 + Hamiltonian kinetic energy K(r): 0.2517964913E+03 + Potential energy density V(r): -0.4777245370E+03 + Energy density E(r) or H(r): -0.2517964913E+03 + Laplacian of electron density: -0.1034737826E+03 + Electron localization function (ELF): 0.4201012445E+00 + Localized orbital locator (LOL): 0.4597922949E+00 + Local information entropy: 0.1398585606E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246067255E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630585632E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691669661E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8777722411E+01 + Wavefunction value for orbital 1 : 0.2883457183E-05 + Average local ionization energy (ALIE): 0.6928709119E+01 + Delta-g (under promolecular approximation): 0.1716120125E-02 + Delta-g (under Hirshfeld partition): 0.3153281621E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760405167E+03 + ESP from electrons: -0.7988321676E+02 + Total ESP: 0.9615729990E+02 a.u. ( 0.2616573E+04 eV, 0.6033967E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2664535259E-14 0.1065814104E-13 0.1931788063E-13 + Norm of gradient is: 0.2222332627E-13 + + Components of Laplacian in x/y/z are: + -0.3116774705E+02 -0.2607519196E+03 0.1884458840E+03 + Total: -0.1034737826E+03 + + Hessian matrix: + -0.3116774705E+02 0.3792322179E+03 -0.7268876109E+01 + 0.3792322179E+03 -0.2607519196E+03 -0.1277924381E+02 + -0.7268876109E+01 -0.1277924381E+02 0.1884458840E+03 + Eigenvalues of Hessian: -0.5422330397E+03 0.1856915564E+03 0.2530677007E+03 + Eigenvectors(columns) of Hessian: + -0.5958082961E+00 0.1685284205E+00 0.7852455958E+00 + 0.8030856525E+00 0.1151347817E+00 0.5846344300E+00 + 0.8118436799E-02 0.9789495153E+00 -0.2039410147E+00 + Determinant of Hessian: -0.2548090522E+08 + Ellipticity of electron density: -3.920074 + eta index: 2.142640 + + ---------------- CP 124, Type (3,-3) ---------------- + Corresponding nucleus: 14(H ) + Position (Bohr): 1.512087239718 -5.094528312425 2.342053887623 + Position (Angstrom): 0.800162108156 -2.695908283236 1.239361544037 + Density of all electrons: 0.3885779265E+00 + Density of Alpha electrons: 0.1942889633E+00 + Density of Beta electrons: 0.1942889633E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7269300319E-02 + G(r) in X,Y,Z: 0.2815478511E-02 0.2389629957E-02 0.2064191851E-02 + Hamiltonian kinetic energy K(r): 0.3132599111E+01 + Potential energy density V(r): -0.3139868412E+01 + Energy density E(r) or H(r): -0.3132599111E+01 + Laplacian of electron density: -0.1250131924E+02 + Electron localization function (ELF): 0.9998498992E+00 + Localized orbital locator (LOL): 0.9879122487E+00 + Local information entropy: 0.9243737269E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3885779265E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2837877182E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4810744632E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1713028447E+00 + Wavefunction value for orbital 1 : 0.1402519546E-04 + Average local ionization energy (ALIE): 0.4376209578E+00 + Delta-g (under promolecular approximation): 0.1205656968E+00 + Delta-g (under Hirshfeld partition): 0.2463408564E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5883227327E+02 + ESP from electrons: -0.3894654182E+02 + Total ESP: 0.1988573144E+02 a.u. ( 0.5411183E+03 eV, 0.1247850E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8023096076E-16 -0.1753805434E-14 0.3259111730E-15 + Norm of gradient is: 0.1785633949E-14 + + Components of Laplacian in x/y/z are: + -0.4173202978E+01 -0.4361963613E+01 -0.3966152653E+01 + Total: -0.1250131924E+02 + + Hessian matrix: + -0.4173202978E+01 -0.6864426521E-01 -0.2897976814E+00 + -0.6864426521E-01 -0.4361963613E+01 0.1010415784E+00 + -0.2897976814E+00 0.1010415784E+00 -0.3966152653E+01 + Eigenvalues of Hessian: -0.4386342590E+01 -0.4376941315E+01 -0.3738035339E+01 + Eigenvectors(columns) of Hessian: + 0.7512736043E-01 -0.8218190613E+00 -0.5647736805E+00 + -0.9565200213E+00 -0.2194626090E+00 0.1921083342E+00 + 0.2818249963E+00 -0.5257847408E+00 0.8025740326E+00 + Determinant of Hessian: -0.7176565869E+02 + Ellipticity of electron density: 0.002148 + eta index: -1.173435 + + ---------------- CP 125, Type (3,-3) ---------------- + Corresponding nucleus: 15(H ) + Position (Bohr): 3.187016511330 -9.332166186319 1.634728303894 + Position (Angstrom): 1.686496508567 -4.938369674160 0.865060964439 + Density of all electrons: 0.3912773605E+00 + Density of Alpha electrons: 0.1956386803E+00 + Density of Beta electrons: 0.1956386803E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7976288948E-02 + G(r) in X,Y,Z: 0.3307076293E-02 0.2139351709E-02 0.2529860946E-02 + Hamiltonian kinetic energy K(r): 0.3169733167E+01 + Potential energy density V(r): -0.3177709456E+01 + Energy density E(r) or H(r): -0.3169733167E+01 + Laplacian of electron density: -0.1264702751E+02 + Electron localization function (ELF): 0.9998234530E+00 + Localized orbital locator (LOL): 0.9869021945E+00 + Local information entropy: 0.9298138659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3912773605E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850974155E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1060214759E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1006827646E+00 + Wavefunction value for orbital 1 : -0.1943471178E-04 + Average local ionization energy (ALIE): 0.4578255028E+00 + Delta-g (under promolecular approximation): 0.1232897332E+00 + Delta-g (under Hirshfeld partition): 0.2497633746E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4908284432E+02 + ESP from electrons: -0.3047157765E+02 + Total ESP: 0.1861126667E+02 a.u. ( 0.5064383E+03 eV, 0.1167876E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9673251783E-15 0.2877472566E-14 0.6440160905E-16 + Norm of gradient is: 0.3036398184E-14 + + Components of Laplacian in x/y/z are: + -0.4394782242E+01 -0.4082133911E+01 -0.4170111361E+01 + Total: -0.1264702751E+02 + + Hessian matrix: + -0.4394782242E+01 0.9676647315E-01 -0.7957255871E-01 + 0.9676647315E-01 -0.4082133911E+01 -0.2941969692E+00 + -0.7957255871E-01 -0.2941969692E+00 -0.4170111361E+01 + Eigenvalues of Hessian: -0.4425472335E+01 -0.4419372481E+01 -0.3802182697E+01 + Eigenvectors(columns) of Hessian: + 0.5435734661E+00 -0.8134896375E+00 -0.2067909491E+00 + -0.6292179289E+00 -0.2318663879E+00 -0.7418374324E+00 + -0.5555291935E+00 -0.5333597171E+00 0.6378986811E+00 + Determinant of Hessian: -0.7436236927E+02 + Ellipticity of electron density: 0.001380 + eta index: -1.163929 + + ---------------- CP 126, Type (3,-3) ---------------- + Corresponding nucleus: 20(H ) + Position (Bohr): 6.377216983894 4.355820763080 -8.117076338198 + Position (Angstrom): 3.374677896860 2.305001082600 -4.295371817335 + Density of all electrons: 0.3920430836E+00 + Density of Alpha electrons: 0.1960215418E+00 + Density of Beta electrons: 0.1960215418E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8143685497E-02 + G(r) in X,Y,Z: 0.3314281840E-02 0.1962577961E-02 0.2866825696E-02 + Hamiltonian kinetic energy K(r): 0.3180011897E+01 + Potential energy density V(r): -0.3188155583E+01 + Energy density E(r) or H(r): -0.3180011897E+01 + Laplacian of electron density: -0.1268747285E+02 + Electron localization function (ELF): 0.9998171709E+00 + Localized orbital locator (LOL): 0.9866739005E+00 + Local information entropy: 0.9313557884E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3920430836E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853239503E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9877712117E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9011419936E-01 + Wavefunction value for orbital 1 : 0.8164389373E-06 + Average local ionization energy (ALIE): 0.4690770934E+00 + Delta-g (under promolecular approximation): 0.1230917403E+00 + Delta-g (under Hirshfeld partition): 0.2489834333E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4806296765E+02 + ESP from electrons: -0.2929749895E+02 + Total ESP: 0.1876546870E+02 a.u. ( 0.5106344E+03 eV, 0.1177552E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1206500178E-14 -0.1268082861E-14 0.1755973839E-14 + Norm of gradient is: 0.2479338812E-14 + + Components of Laplacian in x/y/z are: + -0.4416264710E+01 -0.3989902141E+01 -0.4281305995E+01 + Total: -0.1268747285E+02 + + Hessian matrix: + -0.4416264710E+01 0.8839176802E-01 -0.4816832608E-01 + 0.8839176802E-01 -0.3989902141E+01 -0.2608606149E+00 + -0.4816832608E-01 -0.2608606149E+00 -0.4281305995E+01 + Eigenvalues of Hessian: -0.4437022330E+01 -0.4430612878E+01 -0.3819837639E+01 + Eigenvectors(columns) of Hessian: + 0.6311211759E+00 -0.7576374057E+00 -0.1663478968E+00 + -0.4801824328E+00 -0.2131797024E+00 -0.8508696996E+00 + -0.6091887167E+00 -0.6168792231E+00 0.4983463971E+00 + Determinant of Hessian: -0.7509315018E+02 + Ellipticity of electron density: 0.001447 + eta index: -1.161574 + + ---------------- CP 127, Type (3,-3) ---------------- + Corresponding nucleus: 21(H ) + Position (Bohr): 3.468579262406 4.253792771452 -4.540325742911 + Position (Angstrom): 1.835493099876 2.251010194556 -2.402636913225 + Density of all electrons: 0.3939627879E+00 + Density of Alpha electrons: 0.1969813939E+00 + Density of Beta electrons: 0.1969813939E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7540008733E-02 + G(r) in X,Y,Z: 0.2977125883E-02 0.1839418177E-02 0.2723464673E-02 + Hamiltonian kinetic energy K(r): 0.3206923076E+01 + Potential energy density V(r): -0.3214463084E+01 + Energy density E(r) or H(r): -0.3206923076E+01 + Laplacian of electron density: -0.1279753227E+02 + Electron localization function (ELF): 0.9998457684E+00 + Localized orbital locator (LOL): 0.9877484525E+00 + Local information entropy: 0.9352190821E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939627879E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2849092873E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.7831459741E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1429682587E+00 + Wavefunction value for orbital 1 : -0.2364452475E-05 + Average local ionization energy (ALIE): 0.4582738412E+00 + Delta-g (under promolecular approximation): 0.1189648891E+00 + Delta-g (under Hirshfeld partition): 0.2419236967E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5854587199E+02 + ESP from electrons: -0.3776590356E+02 + Total ESP: 0.2077996844E+02 a.u. ( 0.5654517E+03 eV, 0.1303964E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1909280026E-15 -0.3816391647E-16 -0.4085273786E-15 + Norm of gradient is: 0.4525534286E-15 + + Components of Laplacian in x/y/z are: + -0.4333990496E+01 -0.4042574643E+01 -0.4420967129E+01 + Total: -0.1279753227E+02 + + Hessian matrix: + -0.4333990496E+01 -0.2411533581E+00 -0.7870683924E-01 + -0.2411533581E+00 -0.4042574643E+01 0.1498873123E+00 + -0.7870683924E-01 0.1498873123E+00 -0.4420967129E+01 + Eigenvalues of Hessian: -0.4475787423E+01 -0.4465891980E+01 -0.3855852865E+01 + Eigenvectors(columns) of Hessian: + -0.4572595771E+00 -0.7558465549E+00 -0.4686252923E+00 + -0.5072746014E+00 -0.2111398064E+00 0.8355192762E+00 + 0.7304698200E+00 -0.6197708992E+00 0.2868760613E+00 + Determinant of Hessian: -0.7707226446E+02 + Ellipticity of electron density: 0.002216 + eta index: -1.160778 + + ---------------- CP 128, Type (3,-1) ---------------- + Position (Bohr): 0.392548089556 0.200977239309 -0.665787388388 + Position (Angstrom): 0.207727503177 0.106352574952 -0.352319513242 + Density of all electrons: 0.1818273005E+01 + Density of Alpha electrons: 0.9091365025E+00 + Density of Beta electrons: 0.9091365025E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4868401291E+03 + G(r) in X,Y,Z: 0.8910434887E+02 0.2899108115E+03 0.1078249687E+03 + Hamiltonian kinetic energy K(r): 0.1330415480E+03 + Potential energy density V(r): -0.6198816771E+03 + Energy density E(r) or H(r): -0.1330415480E+03 + Laplacian of electron density: 0.1415194325E+04 + Electron localization function (ELF): 0.2551431438E-03 + Localized orbital locator (LOL): 0.1572404388E-01 + Local information entropy: 0.3308804747E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1818273005E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6753076019E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3220102907E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1410191259E+03 + Wavefunction value for orbital 1 : -0.6399572276E-05 + Average local ionization energy (ALIE): 0.3933641630E+01 + Delta-g (under promolecular approximation): 0.1231323338E-02 + Delta-g (under Hirshfeld partition): 0.7371893093E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6398840281E+03 + ESP from electrons: -0.8260672979E+02 + Total ESP: 0.5572772984E+03 a.u. ( 0.1516429E+05 eV, 0.3496971E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2220446049E-14 -0.3375077995E-13 0.0000000000E+00 + Norm of gradient is: 0.3382374207E-13 + + Components of Laplacian in x/y/z are: + -0.4704989900E+03 0.2175658830E+04 -0.2899655154E+03 + Total: 0.1415194325E+04 + + Hessian matrix: + -0.4704989900E+03 -0.1340264702E+02 0.1577537793E+01 + -0.1340264702E+02 0.2175658830E+04 0.3953987841E+02 + 0.1577537793E+01 0.3953987841E+02 -0.2899655154E+03 + Eigenvalues of Hessian: -0.4705844274E+03 -0.2905815869E+03 0.2176360339E+04 + Eigenvectors(columns) of Hessian: + -0.9999376626E+00 0.9956637003E-02 0.5053337048E-02 + -0.5212010683E-02 -0.1597550130E-01 -0.9998587992E+00 + 0.9874501525E-02 0.9998228087E+00 -0.1602639953E-01 + Determinant of Hessian: 0.2976024112E+09 + Ellipticity of electron density: 0.619457 + eta index: 0.216225 + + ---------------- CP 129, Type (3,+1) ---------------- + Position (Bohr): 0.406863973136 0.619998131695 -0.975399234079 + Position (Angstrom): 0.215303142521 0.328088882095 -0.516159046207 + Density of all electrons: 0.1237551824E+02 + Density of Alpha electrons: 0.6187759122E+01 + Density of Beta electrons: 0.6187759122E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1970226797E+03 + G(r) in X,Y,Z: 0.8605275373E+02 0.5464120691E+02 0.5632871904E+02 + Hamiltonian kinetic energy K(r): 0.2490174808E+03 + Potential energy density V(r): -0.4460401605E+03 + Energy density E(r) or H(r): -0.2490174808E+03 + Laplacian of electron density: -0.2079792046E+03 + Electron localization function (ELF): 0.4821525762E+00 + Localized orbital locator (LOL): 0.4910734565E+00 + Local information entropy: 0.1392102623E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1237551824E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1629203166E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6499723864E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1350736305E+02 + Wavefunction value for orbital 1 : -0.3114557104E-05 + Average local ionization energy (ALIE): 0.6972079349E+01 + Delta-g (under promolecular approximation): 0.1928587100E-02 + Delta-g (under Hirshfeld partition): 0.3510501315E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1758660101E+03 + ESP from electrons: -0.7975594871E+02 + Total ESP: 0.9611006140E+02 a.u. ( 0.2615288E+04 eV, 0.6031002E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1332267630E-14 0.2486899575E-13 0.1598721155E-13 + Norm of gradient is: 0.2959447280E-13 + + Components of Laplacian in x/y/z are: + 0.1321467018E+03 -0.1757925066E+03 -0.1643333998E+03 + Total: -0.2079792046E+03 + + Hessian matrix: + 0.1321467018E+03 -0.1888360290E+02 0.1222687704E+02 + -0.1888360290E+02 -0.1757925066E+03 0.3680046072E+03 + 0.1222687704E+02 0.3680046072E+03 -0.1643333998E+03 + Eigenvalues of Hessian: -0.5388357783E+03 0.1325562163E+03 0.1983003575E+03 + Eigenvectors(columns) of Hessian: + 0.3282268637E-01 0.9970705550E+00 0.6908675352E-01 + 0.7123472050E+00 0.2514834843E-01 -0.7013765181E+00 + -0.7010592919E+00 0.7223481726E-01 -0.7094349867E+00 + Determinant of Hessian: -0.1416380767E+08 + Ellipticity of electron density: -5.064960 + eta index: 2.717271 + + ---------------- CP 130, Type (3,-3) ---------------- + Corresponding nucleus: 22(C ) + Position (Bohr): 4.483942531303 7.719343220420 0.687294158305 + Position (Angstrom): 2.372800202564 4.084900515385 0.363700405762 + Density of all electrons: 0.1121781496E+03 + Density of Alpha electrons: 0.5608907481E+02 + Density of Beta electrons: 0.5608907481E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5768554871E+01 + G(r) in X,Y,Z: 0.1917803100E+01 0.1932854091E+01 0.1917897680E+01 + Hamiltonian kinetic energy K(r): 0.6459322259E+05 + Potential energy density V(r): -0.6459899114E+05 + Energy density E(r) or H(r): -0.6459322259E+05 + Laplacian of electron density: -0.2583498161E+06 + Electron localization function (ELF): 0.9999994071E+00 + Localized orbital locator (LOL): 0.9992306032E+00 + Local information entropy: 0.3659253828E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121781496E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213941272E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4059411464E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2296160140E+04 + Wavefunction value for orbital 1 : -0.8802784553E-06 + Average local ionization energy (ALIE): 0.9504410618E+01 + Delta-g (under promolecular approximation): 0.3992988548E-01 + Delta-g (under Hirshfeld partition): 0.4910027402E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4760080298E+07 + ESP from electrons: -0.4457414270E+02 + Total ESP: 0.4760035724E+07 a.u. ( 0.1295272E+09 eV, 0.2986970E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2845947089E-10 -0.1293906648E-10 0.3493802470E-11 + Norm of gradient is: 0.3145739310E-10 + + Components of Laplacian in x/y/z are: + -0.8611661982E+05 -0.8611657582E+05 -0.8611662049E+05 + Total: -0.2583498161E+06 + + Hessian matrix: + -0.8611661982E+05 -0.2661018397E+00 0.7324324780E-01 + -0.2661018397E+00 -0.8611657582E+05 0.1314223795E+00 + 0.7324324780E-01 0.1314223795E+00 -0.8611662049E+05 + Eigenvalues of Hessian: -0.8611693132E+05 -0.8611656250E+05 -0.8611632231E+05 + Eigenvectors(columns) of Hessian: + -0.6442487910E+00 0.4315681165E+00 0.6314209816E+00 + -0.6381125499E+00 0.1518009976E+00 -0.7548303324E+00 + 0.4216110398E+00 0.8892161818E+00 -0.1775914221E+00 + Determinant of Hessian: -0.6386467496E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000007 + + ---------------- CP 131, Type (3,-3) ---------------- + Corresponding nucleus: 23(C ) + Position (Bohr): 2.499730664901 5.776696638780 1.343027533887 + Position (Angstrom): 1.322800501261 3.056896215542 0.710699564548 + Density of all electrons: 0.1124629017E+03 + Density of Alpha electrons: 0.5623145087E+02 + Density of Beta electrons: 0.5623145087E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5477302358E+01 + G(r) in X,Y,Z: 0.2065315627E+01 0.1897196118E+01 0.1514790613E+01 + Hamiltonian kinetic energy K(r): 0.6478413384E+05 + Potential energy density V(r): -0.6478961114E+05 + Energy density E(r) or H(r): -0.6478413384E+05 + Laplacian of electron density: -0.2591146261E+06 + Electron localization function (ELF): 0.9999994700E+00 + Localized orbital locator (LOL): 0.9992724996E+00 + Local information entropy: 0.3658212259E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124629017E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213836956E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1140753231E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3203785153E+04 + Wavefunction value for orbital 1 : -0.2496544035E-05 + Average local ionization energy (ALIE): 0.9572492672E+01 + Delta-g (under promolecular approximation): 0.4875777268E-01 + Delta-g (under Hirshfeld partition): 0.5693414933E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8233139605E+06 + ESP from electrons: -0.5191258945E+02 + Total ESP: 0.8232620479E+06 a.u. ( 0.2240210E+08 eV, 0.5166052E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1368888336E-10 0.1223599000E-10 0.2003064381E-11 + Norm of gradient is: 0.1846935965E-10 + + Components of Laplacian in x/y/z are: + -0.8637070527E+05 -0.8637141384E+05 -0.8637250703E+05 + Total: -0.2591146261E+06 + + Hessian matrix: + -0.8637070527E+05 0.2478039645E+00 -0.5556577559E+00 + 0.2478039645E+00 -0.8637141384E+05 0.7588617566E-01 + -0.5556577559E+00 0.7588617566E-01 -0.8637250703E+05 + Eigenvalues of Hessian: -0.8637268050E+05 -0.8637145008E+05 -0.8637049556E+05 + Eigenvectors(columns) of Hessian: + 0.2821175113E+00 -0.1936900082E+00 -0.9396243348E+00 + -0.1122745838E+00 0.9660125331E+00 -0.2328394376E+00 + 0.9527875564E+00 0.1711840138E+00 0.2507825867E+00 + Determinant of Hessian: -0.6443354414E+15 + Ellipticity of electron density: 0.000014 + eta index: -1.000025 + + ---------------- CP 132, Type (3,-3) ---------------- + Corresponding nucleus: 24(C ) + Position (Bohr): 0.040251474805 6.661851564824 2.108933838966 + Position (Angstrom): 0.021300163172 3.525300030523 1.115999726883 + Density of all electrons: 0.1124407189E+03 + Density of Alpha electrons: 0.5622035945E+02 + Density of Beta electrons: 0.5622035945E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5699381987E+01 + G(r) in X,Y,Z: 0.1946501795E+01 0.2020269820E+01 0.1732610371E+01 + Hamiltonian kinetic energy K(r): 0.6476924556E+05 + Potential energy density V(r): -0.6477494495E+05 + Energy density E(r) or H(r): -0.6476924556E+05 + Laplacian of electron density: -0.2590541847E+06 + Electron localization function (ELF): 0.9999994257E+00 + Localized orbital locator (LOL): 0.9992427763E+00 + Local information entropy: 0.3658294339E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124407189E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213947035E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2090135431E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2950119860E+04 + Wavefunction value for orbital 1 : 0.2450981400E-04 + Average local ionization energy (ALIE): 0.9499563330E+01 + Delta-g (under promolecular approximation): 0.3664752989E-01 + Delta-g (under Hirshfeld partition): 0.4521937058E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9827025678E+07 + ESP from electrons: -0.5030042477E+02 + Total ESP: 0.9826975378E+07 a.u. ( 0.2674056E+09 eV, 0.6166525E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.9238096399E-13 0.1396216476E-10 -0.1512684422E-10 + Norm of gradient is: 0.2058572309E-10 + + Components of Laplacian in x/y/z are: + -0.8635137879E+05 -0.8635100951E+05 -0.8635179642E+05 + Total: -0.2590541847E+06 + + Hessian matrix: + -0.8635137879E+05 0.5662162214E-01 -0.3207476044E+00 + 0.5662162214E-01 -0.8635100951E+05 0.1158313478E+00 + -0.3207476044E+00 0.1158313478E+00 -0.8635179642E+05 + Eigenvalues of Hessian: -0.8635198731E+05 -0.8635120501E+05 -0.8635099241E+05 + Eigenvectors(columns) of Hessian: + 0.4717776470E+00 -0.8808127443E+00 0.3993446217E-01 + -0.1306171233E+00 -0.2502519965E-01 0.9911169994E+00 + 0.8719891163E+00 0.4728029705E+00 0.1268555566E+00 + Determinant of Hessian: -0.6438846510E+15 + Ellipticity of electron density: 0.000009 + eta index: -1.000012 + + ---------------- CP 133, Type (3,-3) ---------------- + Corresponding nucleus: 25(C ) + Position (Bohr): -1.973062187496 4.992461037765 2.803973020220 + Position (Angstrom): -1.044099545317 2.641896607506 1.483798622287 + Density of all electrons: 0.1124774014E+03 + Density of Alpha electrons: 0.5623870070E+02 + Density of Beta electrons: 0.5623870070E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5495715971E+01 + G(r) in X,Y,Z: 0.2014980738E+01 0.1903318919E+01 0.1577416313E+01 + Hamiltonian kinetic energy K(r): 0.6479350074E+05 + Potential energy density V(r): -0.6479899646E+05 + Energy density E(r) or H(r): -0.6479350074E+05 + Laplacian of electron density: -0.2591520201E+06 + Electron localization function (ELF): 0.9999994666E+00 + Localized orbital locator (LOL): 0.9992702124E+00 + Local information entropy: 0.3658158523E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1124774014E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213844743E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2056916219E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3405105920E+04 + Wavefunction value for orbital 1 : 0.2072448815E-04 + Average local ionization energy (ALIE): 0.9563811911E+01 + Delta-g (under promolecular approximation): 0.5029220617E-01 + Delta-g (under Hirshfeld partition): 0.5864483981E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8570100942E+06 + ESP from electrons: -0.5209579429E+02 + Total ESP: 0.8569579984E+06 a.u. ( 0.2331901E+08 eV, 0.5377497E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.6843969835E-12 -0.3659161862E-10 0.5277833726E-11 + Norm of gradient is: 0.3697662074E-10 + + Components of Laplacian in x/y/z are: + -0.8638333909E+05 -0.8638388744E+05 -0.8638479358E+05 + Total: -0.2591520201E+06 + + Hessian matrix: + -0.8638333909E+05 0.1767027113E+00 -0.8420999021E+00 + 0.1767027113E+00 -0.8638388744E+05 0.2663576212E+00 + -0.8420999021E+00 0.2663576212E+00 -0.8638479358E+05 + Eigenvalues of Hessian: -0.8638525210E+05 -0.8638381712E+05 -0.8638295089E+05 + Eigenvectors(columns) of Hessian: + -0.4098842542E+00 0.4281011050E-01 0.9111323683E+00 + 0.2255769989E+00 0.9726272179E+00 0.5577914150E-01 + -0.8838042293E+00 0.2283934971E+00 -0.4083215581E+00 + Determinant of Hessian: -0.6446144422E+15 + Ellipticity of electron density: 0.000017 + eta index: -1.000027 + + ---------------- CP 134, Type (3,-1) ---------------- + Position (Bohr): 0.391532765704 0.406416681018 -0.662493322169 + Position (Angstrom): 0.207190216932 0.215066445725 -0.350576368467 + Density of all electrons: 0.1817124536E+01 + Density of Alpha electrons: 0.9085622678E+00 + Density of Beta electrons: 0.9085622678E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4863529577E+03 + G(r) in X,Y,Z: 0.8882517911E+02 0.2892527563E+03 0.1082750223E+03 + Hamiltonian kinetic energy K(r): 0.1326961326E+03 + Potential energy density V(r): -0.6190490903E+03 + Energy density E(r) or H(r): -0.1326961326E+03 + Laplacian of electron density: 0.1414627300E+04 + Electron localization function (ELF): 0.2551166875E-03 + Localized orbital locator (LOL): 0.1572324125E-01 + Local information entropy: 0.3307130799E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1817124536E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6746943671E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2278882989E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1293534962E+03 + Wavefunction value for orbital 1 : -0.5430846776E-05 + Average local ionization energy (ALIE): 0.3937882112E+01 + Delta-g (under promolecular approximation): 0.1514189757E-02 + Delta-g (under Hirshfeld partition): 0.7828926103E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6397009309E+03 + ESP from electrons: -0.8262019681E+02 + Total ESP: 0.5570807341E+03 a.u. ( 0.1515894E+05 eV, 0.3495737E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287858709E-13 0.5861977570E-13 -0.1065814104E-13 + Norm of gradient is: 0.6095680502E-13 + + Components of Laplacian in x/y/z are: + -0.4701946238E+03 0.2171402075E+04 -0.2865801506E+03 + Total: 0.1414627300E+04 + + Hessian matrix: + -0.4701946238E+03 -0.1501787066E+02 0.1118492242E+02 + -0.1501787066E+02 0.2171402075E+04 0.4157971557E+02 + 0.1118492242E+02 0.4157971557E+02 -0.2865801506E+03 + Eigenvalues of Hessian: -0.4709898590E+03 -0.2865712797E+03 0.2172188439E+04 + Eigenvectors(columns) of Hessian: + 0.9980519248E+00 -0.6213590742E-01 -0.5611095390E-02 + 0.6648502443E-02 0.1650162293E-01 0.9998417344E+00 + -0.6203348127E-01 -0.9979312729E+00 0.1688258726E-01 + Determinant of Hessian: 0.2931849800E+09 + Ellipticity of electron density: 0.643535 + eta index: 0.216827 + + ---------------- CP 135, Type (3,-3) ---------------- + Corresponding nucleus: 26(O ) + Position (Bohr): -1.971170048462 2.625790831898 2.167517872923 + Position (Angstrom): -1.043098268460 1.389508668838 1.147001062576 + Density of all electrons: 0.2788859231E+03 + Density of Alpha electrons: 0.1394429615E+03 + Density of Beta electrons: 0.1394429615E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5078765959E+02 + G(r) in X,Y,Z: 0.1947001373E+02 0.1513902552E+02 0.1617862034E+02 + Hamiltonian kinetic energy K(r): 0.2907698180E+06 + Potential energy density V(r): -0.2908206056E+06 + Energy density E(r) or H(r): -0.2907698180E+06 + Laplacian of electron density: -0.1162876121E+07 + Electron localization function (ELF): 0.9999977922E+00 + Localized orbital locator (LOL): 0.9985163420E+00 + Local information entropy: -0.1051071996E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2788859231E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923226235E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6676584744E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2352124139E+05 + Wavefunction value for orbital 1 : 0.3357040500E-04 + Average local ionization energy (ALIE): 0.1761479535E+02 + Delta-g (under promolecular approximation): 0.4665950977E-01 + Delta-g (under Hirshfeld partition): 0.6936180595E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4758517048E+06 + ESP from electrons: -0.6239809010E+02 + Total ESP: 0.4757893067E+06 a.u. ( 0.1294689E+08 eV, 0.2985625E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9600154005E-11 -0.1426636587E-10 -0.4971401069E-10 + Norm of gradient is: 0.5260394482E-10 + + Components of Laplacian in x/y/z are: + -0.3876149992E+06 -0.3876326861E+06 -0.3876284359E+06 + Total: -0.1162876121E+07 + + Hessian matrix: + -0.3876149992E+06 0.2157312080E+01 -0.5560538985E+01 + 0.2157312080E+01 -0.3876326861E+06 -0.2366246916E+01 + -0.5560538985E+01 -0.2366246916E+01 -0.3876284359E+06 + Eigenvalues of Hessian: -0.3876337480E+06 -0.3876297782E+06 -0.3876125950E+06 + Eigenvectors(columns) of Hessian: + -0.2235381405E-01 0.3732307355E+00 -0.9274692044E+00 + -0.9043400200E+00 -0.4030588270E+00 -0.1404019596E+00 + -0.4262269762E+00 0.8356089995E+00 0.3465373929E+00 + Determinant of Hessian: -0.5824204205E+17 + Ellipticity of electron density: 0.000010 + eta index: -1.000055 + + ---------------- CP 136, Type (3,+1) ---------------- + Position (Bohr): 0.128287015027 0.308868627189 -0.307136468137 + Position (Angstrom): 0.067886564807 0.163446238672 -0.162529619576 + Density of all electrons: 0.1243529471E+02 + Density of Alpha electrons: 0.6217647357E+01 + Density of Beta electrons: 0.6217647357E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2252440860E+03 + G(r) in X,Y,Z: 0.7801250112E+02 0.1041583297E+03 0.4307325511E+02 + Hamiltonian kinetic energy K(r): 0.2506155849E+03 + Potential energy density V(r): -0.4758596709E+03 + Energy density E(r) or H(r): -0.2506155849E+03 + Laplacian of electron density: -0.1014859958E+03 + Electron localization function (ELF): 0.4199229638E+00 + Localized orbital locator (LOL): 0.4597014063E+00 + Local information entropy: 0.1396655748E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1243529471E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630134874E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2805174878E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1778534306E+02 + Wavefunction value for orbital 1 : 0.1953232183E-04 + Average local ionization energy (ALIE): 0.6941324954E+01 + Delta-g (under promolecular approximation): 0.1743480056E-02 + Delta-g (under Hirshfeld partition): 0.3126794552E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760002562E+03 + ESP from electrons: -0.7987273838E+02 + Total ESP: 0.9612751779E+02 a.u. ( 0.2615763E+04 eV, 0.6032098E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.2042810365E-13 -0.1065814104E-13 + Norm of gradient is: 0.2411204029E-13 + + Components of Laplacian in x/y/z are: + -0.2762028116E+02 0.1885019286E+03 -0.2623676433E+03 + Total: -0.1014859958E+03 + + Hessian matrix: + -0.2762028116E+02 0.5663242224E+01 0.3797329949E+03 + 0.5663242224E+01 0.1885019286E+03 -0.6357901178E+01 + 0.3797329949E+03 -0.6357901178E+01 -0.2623676433E+03 + Eigenvalues of Hessian: -0.5425513780E+03 0.1885906412E+03 0.2524747410E+03 + Eigenvectors(columns) of Hessian: + -0.5935558019E+00 -0.2988781086E-02 -0.8047872869E+00 + 0.1159657210E-01 0.9998575215E+00 -0.1226605845E-01 + 0.8047092826E+00 -0.1661336395E-01 -0.5934365734E+00 + Determinant of Hessian: -0.2583324383E+08 + Ellipticity of electron density: -3.876873 + eta index: 2.148933 + + ---------------- CP 137, Type (3,-3) ---------------- + Corresponding nucleus: 27(C ) + Position (Bohr): -4.286843518637 6.099092495905 4.053462519540 + Position (Angstrom): -2.268499896770 3.227500756023 2.144999990590 + Density of all electrons: 0.1121786934E+03 + Density of Alpha electrons: 0.5608934669E+02 + Density of Beta electrons: 0.5608934669E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5774727449E+01 + G(r) in X,Y,Z: 0.1882489959E+01 0.1978986173E+01 0.1913251317E+01 + Hamiltonian kinetic energy K(r): 0.6459349847E+05 + Potential energy density V(r): -0.6459927320E+05 + Energy density E(r) or H(r): -0.6459349847E+05 + Laplacian of electron density: -0.2583508950E+06 + Electron localization function (ELF): 0.9999994059E+00 + Localized orbital locator (LOL): 0.9992297868E+00 + Local information entropy: 0.3659251864E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121786934E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213939355E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1966410075E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2422781284E+04 + Wavefunction value for orbital 1 : 0.3986468846E-05 + Average local ionization energy (ALIE): 0.9490850276E+01 + Delta-g (under promolecular approximation): 0.3986869086E-01 + Delta-g (under Hirshfeld partition): 0.4886230064E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4237878346E+07 + ESP from electrons: -0.4455439738E+02 + Total ESP: 0.4237833791E+07 a.u. ( 0.1153173E+09 eV, 0.2659283E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3144634553E-10 -0.3315145380E-10 -0.3762738732E-10 + Norm of gradient is: 0.5919216006E-10 + + Components of Laplacian in x/y/z are: + -0.8611713882E+05 -0.8611674603E+05 -0.8611701012E+05 + Total: -0.2583508950E+06 + + Hessian matrix: + -0.8611713882E+05 0.2498028376E+00 0.9027982074E-01 + 0.2498028376E+00 -0.8611674603E+05 -0.1052865129E+00 + 0.9027982074E-01 -0.1052865129E+00 -0.8611701012E+05 + Eigenvalues of Hessian: -0.8611731420E+05 -0.8611696439E+05 -0.8611661639E+05 + Eigenvectors(columns) of Hessian: + -0.8138579246E+00 -0.4160282147E+00 0.4056547832E+00 + 0.4302063455E+00 0.3785332553E-01 0.9019365976E+00 + 0.3905864550E+00 -0.9085635092E+00 -0.1481707489E+00 + Determinant of Hessian: -0.6386547505E+15 + Ellipticity of electron density: 0.000004 + eta index: -1.000008 + + ---------------- CP 138, Type (3,-3) ---------------- + Corresponding nucleus: 28(O ) + Position (Bohr): 2.966297075075 3.390938710477 0.958094382287 + Position (Angstrom): 1.569696812898 1.794407489153 0.507001713000 + Density of all electrons: 0.2787240087E+03 + Density of Alpha electrons: 0.1393620043E+03 + Density of Beta electrons: 0.1393620043E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5095823113E+02 + G(r) in X,Y,Z: 0.1965746401E+02 0.1499066176E+02 0.1631010536E+02 + Hamiltonian kinetic energy K(r): 0.2905735732E+06 + Potential energy density V(r): -0.2906245315E+06 + Energy density E(r) or H(r): -0.2905735732E+06 + Laplacian of electron density: -0.1162090460E+07 + Electron localization function (ELF): 0.9999977731E+00 + Localized orbital locator (LOL): 0.9985099271E+00 + Local information entropy: -0.9918141617E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2787240087E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923274503E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2505354889E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2007729459E+05 + Wavefunction value for orbital 1 : -0.4178890999E-04 + Average local ionization energy (ALIE): 0.1763373314E+02 + Delta-g (under promolecular approximation): 0.4609094224E-01 + Delta-g (under Hirshfeld partition): 0.6856557359E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5093648315E+06 + ESP from electrons: -0.6182088415E+02 + Total ESP: 0.5093030106E+06 a.u. ( 0.1385884E+08 eV, 0.3195927E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3232553114E-10 -0.6793676732E-10 -0.6949996134E-13 + Norm of gradient is: 0.7523529191E-10 + + Components of Laplacian in x/y/z are: + -0.3873525206E+06 -0.3873718259E+06 -0.3873661134E+06 + Total: -0.1162090460E+07 + + Hessian matrix: + -0.3873525206E+06 0.3902464243E+01 -0.3685337265E+01 + 0.3902464243E+01 -0.3873718259E+06 -0.1312421268E+01 + -0.3685337265E+01 -0.1312421268E+01 -0.3873661134E+06 + Eigenvalues of Hessian: -0.3873726437E+06 -0.3873670317E+06 -0.3873507845E+06 + Eigenvectors(columns) of Hessian: + -0.1717382758E+00 0.2591793384E+00 0.9504378123E+00 + 0.9800494625E+00 -0.5302761989E-01 0.1915492692E+00 + 0.1000450679E+00 0.9643724084E+00 -0.2449016993E+00 + Determinant of Hessian: -0.5812407349E+17 + Ellipticity of electron density: 0.000014 + eta index: -1.000056 + + ---------------- CP 139, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.705382080987 0.515778666103 -0.870317961897 + Position (Angstrom): 0.373272122238 0.272938315972 -0.460552431675 + Density of all electrons: 0.1625004921E+02 + Density of Alpha electrons: 0.8125024604E+01 + Density of Beta electrons: 0.8125024604E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307286032E+03 + G(r) in X,Y,Z: 0.3353247188E+02 0.4818134491E+02 0.4901478640E+02 + Hamiltonian kinetic energy K(r): 0.4021953766E+03 + Potential energy density V(r): -0.5329239798E+03 + Energy density E(r) or H(r): -0.4021953766E+03 + Laplacian of electron density: -0.1085867094E+04 + Electron localization function (ELF): 0.8398200658E+00 + Localized orbital locator (LOL): 0.6960260374E+00 + Local information entropy: 0.1667575886E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1625004921E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1690440873E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3865650597E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7006414005E+02 + Wavefunction value for orbital 1 : 0.2976945092E-05 + Average local ionization energy (ALIE): 0.5303056150E+01 + Delta-g (under promolecular approximation): 0.1881656634E-02 + Delta-g (under Hirshfeld partition): 0.4649096694E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1802152023E+03 + ESP from electrons: -0.8029534966E+02 + Total ESP: 0.9991985267E+02 a.u. ( 0.2718957E+04 eV, 0.6270071E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 -0.1154631946E-13 -0.7993605777E-14 + Norm of gradient is: 0.2264419547E-13 + + Components of Laplacian in x/y/z are: + -0.4108176267E+03 -0.3385672573E+03 -0.3364822098E+03 + Total: -0.1085867094E+04 + + Hessian matrix: + -0.4108176267E+03 -0.1485100650E+03 0.1440069675E+03 + -0.1485100650E+03 -0.3385672573E+03 0.4990915210E+02 + 0.1440069675E+03 0.4990915210E+02 -0.3364822098E+03 + Eigenvalues of Hessian: -0.6063255293E+03 -0.2876081280E+03 -0.1919334366E+03 + Eigenvectors(columns) of Hessian: + 0.7267757033E+00 0.3352941545E-02 -0.6868666791E+00 + 0.4923702879E+00 0.6946999021E+00 0.5243696650E+00 + -0.4789243956E+00 0.7192918766E+00 -0.5032401212E+00 + Determinant of Hessian: -0.3347014928E+08 + Ellipticity of electron density: 1.108165 + eta index: -3.159041 + + ---------------- CP 140, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.059008718237 0.499898885250 -0.472199760746 + Position (Angstrom): 0.031226068936 0.264535097830 -0.249877352381 + Density of all electrons: 0.1605663815E+02 + Density of Alpha electrons: 0.8028319073E+01 + Density of Beta electrons: 0.8028319073E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1307203454E+03 + G(r) in X,Y,Z: 0.2897134323E+02 0.5044738202E+02 0.5130162013E+02 + Hamiltonian kinetic energy K(r): 0.3937850511E+03 + Potential energy density V(r): -0.5245053965E+03 + Energy density E(r) or H(r): -0.3937850511E+03 + Laplacian of electron density: -0.1052258823E+04 + Electron localization function (ELF): 0.8343953889E+00 + Localized orbital locator (LOL): 0.6918009058E+00 + Local information entropy: 0.1654693870E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1605663815E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1686947860E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3492102864E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1213243614E+03 + Wavefunction value for orbital 1 : 0.1202920205E-04 + Average local ionization energy (ALIE): 0.5367143682E+01 + Delta-g (under promolecular approximation): 0.1892577287E-02 + Delta-g (under Hirshfeld partition): 0.4478880177E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799442796E+03 + ESP from electrons: -0.8022064609E+02 + Total ESP: 0.9972363348E+02 a.u. ( 0.2713618E+04 eV, 0.6257758E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1421085472E-13 -0.1421085472E-13 0.3730349363E-13 + Norm of gradient is: 0.4237272024E-13 + + Components of Laplacian in x/y/z are: + -0.4304035498E+03 -0.3172629466E+03 -0.3045923264E+03 + Total: -0.1052258823E+04 + + Hessian matrix: + -0.4304035498E+03 0.1467660739E+03 0.1499239835E+03 + 0.1467660739E+03 -0.3172629466E+03 -0.3798179461E+02 + 0.1499239835E+03 -0.3798179461E+02 -0.3045923264E+03 + Eigenvalues of Hessian: -0.6033846020E+03 -0.2733383542E+03 -0.1755358666E+03 + Eigenvectors(columns) of Hessian: + 0.7714930215E+00 -0.4650090500E-01 0.6345361956E+00 + -0.4547993979E+00 -0.7377384009E+00 0.4988983459E+00 + -0.4449224937E+00 0.6734832720E+00 0.5903086116E+00 + Determinant of Hessian: -0.2895080645E+08 + Ellipticity of electron density: 1.207464 + eta index: -3.437386 + + ---------------- CP 141, Type (3,-1) ---------------- + Position (Bohr): 0.779347394220 0.310413167019 -0.868808759588 + Position (Angstrom): 0.412412880398 0.164263573950 -0.459753796207 + Density of all electrons: 0.1406389700E+02 + Density of Alpha electrons: 0.7031948502E+01 + Density of Beta electrons: 0.7031948502E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761593598E+03 + G(r) in X,Y,Z: 0.1457611309E+02 0.1158980676E+03 0.4568517905E+02 + Hamiltonian kinetic energy K(r): 0.3137025834E+03 + Potential energy density V(r): -0.4898619431E+03 + Energy density E(r) or H(r): -0.3137025834E+03 + Laplacian of electron density: -0.5501728945E+03 + Electron localization function (ELF): 0.6407779673E+00 + Localized orbital locator (LOL): 0.5718421918E+00 + Local information entropy: 0.1516857457E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1406389700E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1656026453E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4907561507E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3625150835E+02 + Wavefunction value for orbital 1 : -0.2616739254E-07 + Average local ionization energy (ALIE): 0.6130540815E+01 + Delta-g (under promolecular approximation): 0.1849469593E-02 + Delta-g (under Hirshfeld partition): 0.3869666549E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778561169E+03 + ESP from electrons: -0.8002221796E+02 + Total ESP: 0.9783389893E+02 a.u. ( 0.2662196E+04 eV, 0.6139175E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 -0.2309263891E-13 -0.2042810365E-13 + Norm of gradient is: 0.3394887012E-13 + + Components of Laplacian in x/y/z are: + -0.4866430513E+03 0.2152180722E+03 -0.2787479155E+03 + Total: -0.5501728945E+03 + + Hessian matrix: + -0.4866430513E+03 -0.1912005117E+02 0.1533981056E+03 + -0.1912005117E+02 0.2152180722E+03 -0.1020966413E+02 + 0.1533981056E+03 -0.1020966413E+02 -0.2787479155E+03 + Eigenvalues of Hessian: -0.5681827949E+03 -0.1981766085E+03 0.2161865088E+03 + Eigenvectors(columns) of Hessian: + -0.8836958614E+00 -0.4668271577E+00 -0.3397100802E-01 + -0.1547122363E-01 -0.4340592583E-01 0.9989377192E+00 + 0.4678057992E+00 -0.8832827013E+00 -0.3113524967E-01 + Determinant of Hessian: 0.2434271748E+08 + Ellipticity of electron density: 1.867053 + eta index: 2.628207 + + ---------------- CP 142, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.062454506286 0.114028231828 -0.867473410190 + Position (Angstrom): 0.033049501445 0.060341141683 -0.459047159737 + Density of all electrons: 0.1613272174E+02 + Density of Alpha electrons: 0.8066360869E+01 + Density of Beta electrons: 0.8066360869E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1302387776E+03 + G(r) in X,Y,Z: 0.2906734349E+02 0.5216681413E+02 0.4900461994E+02 + Hamiltonian kinetic energy K(r): 0.3973887387E+03 + Potential energy density V(r): -0.5276275162E+03 + Energy density E(r) or H(r): -0.3973887387E+03 + Laplacian of electron density: -0.1068599845E+04 + Electron localization function (ELF): 0.8375680457E+00 + Localized orbital locator (LOL): 0.6942621827E+00 + Local information entropy: 0.1659771383E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1613272174E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1688354429E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5128554537E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9694500754E+02 + Wavefunction value for orbital 1 : -0.2950238756E-05 + Average local ionization energy (ALIE): 0.5343467616E+01 + Delta-g (under promolecular approximation): 0.1655161966E-02 + Delta-g (under Hirshfeld partition): 0.4075380827E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799079306E+03 + ESP from electrons: -0.8010085347E+02 + Total ESP: 0.9980707709E+02 a.u. ( 0.2715889E+04 eV, 0.6262994E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021405183E-13 -0.3730349363E-13 -0.8881784197E-15 + Norm of gradient is: 0.3868677232E-13 + + Components of Laplacian in x/y/z are: + -0.4324542066E+03 -0.3054040856E+03 -0.3307415523E+03 + Total: -0.1068599845E+04 + + Hessian matrix: + -0.4324542066E+03 -0.1441023776E+03 -0.1425943243E+03 + -0.1441023776E+03 -0.3054040856E+03 -0.4467301985E+02 + -0.1425943243E+03 -0.4467301985E+02 -0.3307415523E+03 + Eigenvalues of Hessian: -0.6034633339E+03 -0.2745380009E+03 -0.1905985097E+03 + Eigenvectors(columns) of Hessian: + -0.7641188387E+00 -0.9720780832E-01 0.6377092145E+00 + -0.4401134820E+00 -0.6441940379E+00 -0.6255510886E+00 + -0.4716169242E+00 0.7586597943E+00 -0.4494583332E+00 + Determinant of Hessian: -0.3157714456E+08 + Ellipticity of electron density: 1.198105 + eta index: -3.166149 + + ---------------- CP 143, Type (3,-1) ---------------- + Position (Bohr): 0.776230885970 0.514585688639 -0.665212736792 + Position (Angstrom): 0.410763695254 0.272307019485 -0.352015420712 + Density of all electrons: 0.1403122591E+02 + Density of Alpha electrons: 0.7015612953E+01 + Density of Beta electrons: 0.7015612953E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1796706882E+03 + G(r) in X,Y,Z: 0.1556660073E+02 0.4604268226E+02 0.1180614052E+03 + Hamiltonian kinetic energy K(r): 0.3124341716E+03 + Potential energy density V(r): -0.4921048598E+03 + Energy density E(r) or H(r): -0.3124341716E+03 + Laplacian of electron density: -0.5310539334E+03 + Electron localization function (ELF): 0.6298367627E+00 + Localized orbital locator (LOL): 0.5660512912E+00 + Local information entropy: 0.1514516085E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1403122591E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655460282E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1666076427E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3692491533E+02 + Wavefunction value for orbital 1 : 0.2827021977E-06 + Average local ionization energy (ALIE): 0.6140748900E+01 + Delta-g (under promolecular approximation): 0.1964042276E-02 + Delta-g (under Hirshfeld partition): 0.4035141435E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1778569337E+03 + ESP from electrons: -0.8006941974E+02 + Total ESP: 0.9778751391E+02 a.u. ( 0.2660934E+04 eV, 0.6136264E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.8437694987E-14 -0.1509903313E-13 0.3552713679E-14 + Norm of gradient is: 0.1765778222E-13 + + Components of Laplacian in x/y/z are: + -0.4791629820E+03 -0.2755971643E+03 0.2237062129E+03 + Total: -0.5310539334E+03 + + Hessian matrix: + -0.4791629820E+03 -0.1604050077E+03 0.1190117952E+02 + -0.1604050077E+03 -0.2755971643E+03 -0.1713756033E+02 + 0.1190117952E+02 -0.1713756033E+02 0.2237062129E+03 + Eigenvalues of Hessian: -0.5673584850E+03 -0.1884523833E+03 0.2247569349E+03 + Eigenvectors(columns) of Hessian: + -0.8763615820E+00 -0.4809173057E+00 0.2662560094E-01 + -0.4816459431E+00 0.8753229181E+00 -0.4274312281E-01 + 0.2750091250E-02 0.5028254341E-01 0.9987312465E+00 + Determinant of Hessian: 0.2403102467E+08 + Ellipticity of electron density: 2.010620 + eta index: 2.524320 + + ---------------- CP 144, Type (3,-3) ---------------- + Corresponding nucleus: 29(H ) + Position (Bohr): 5.095267484574 8.693197712752 2.333507366701 + Position (Angstrom): 2.696299436292 4.600242119462 1.234838919932 + Density of all electrons: 0.3797697270E+00 + Density of Alpha electrons: 0.1898848635E+00 + Density of Beta electrons: 0.1898848635E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8778070499E-02 + G(r) in X,Y,Z: 0.3357497940E-02 0.3222984244E-02 0.2197588314E-02 + Hamiltonian kinetic energy K(r): 0.3065964183E+01 + Potential energy density V(r): -0.3074742253E+01 + Energy density E(r) or H(r): -0.3065964183E+01 + Laplacian of electron density: -0.1222874445E+02 + Electron localization function (ELF): 0.9997638727E+00 + Localized orbital locator (LOL): 0.9848813224E+00 + Local information entropy: 0.9065751547E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3797697270E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2850371756E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6000244884E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9408564354E-01 + Wavefunction value for orbital 1 : 0.1256755260E-05 + Average local ionization energy (ALIE): 0.4466089428E+00 + Delta-g (under promolecular approximation): 0.1176706777E+00 + Delta-g (under Hirshfeld partition): 0.2291593857E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4875419051E+02 + ESP from electrons: -0.2925325251E+02 + Total ESP: 0.1950093800E+02 a.u. ( 0.5306475E+03 eV, 0.1223703E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1741228689E-14 0.1790234627E-14 -0.6366435157E-15 + Norm of gradient is: 0.2577233465E-14 + + Components of Laplacian in x/y/z are: + -0.4208931488E+01 -0.4130355906E+01 -0.3889457054E+01 + Total: -0.1222874445E+02 + + Hessian matrix: + -0.4208931488E+01 0.8617650280E-01 0.1442292932E+00 + 0.8617650280E-01 -0.4130355906E+01 0.2237115280E+00 + 0.1442292932E+00 0.2237115280E+00 -0.3889457054E+01 + Eigenvalues of Hessian: -0.4264434384E+01 -0.4263982102E+01 -0.3700327962E+01 + Eigenvectors(columns) of Hessian: + -0.9485188684E+00 0.4384829194E-01 0.3136706610E+00 + 0.2003274833E+00 0.8501561265E+00 0.4869327059E+00 + 0.2453178667E+00 -0.5247017133E+00 0.8151731450E+00 + Determinant of Hessian: -0.6728480948E+02 + Ellipticity of electron density: 0.000106 + eta index: -1.152448 + + ---------------- CP 145, Type (3,-3) ---------------- + Corresponding nucleus: 30(H ) + Position (Bohr): 3.747577026909 9.071559978414 -0.593952142664 + Position (Angstrom): 1.983132358744 4.800462807916 -0.314305938265 + Density of all electrons: 0.3792159583E+00 + Density of Alpha electrons: 0.1896079792E+00 + Density of Beta electrons: 0.1896079792E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8669730478E-02 + G(r) in X,Y,Z: 0.3080881469E-02 0.2782658683E-02 0.2806190325E-02 + Hamiltonian kinetic energy K(r): 0.3049477093E+01 + Potential energy density V(r): -0.3058146824E+01 + Energy density E(r) or H(r): -0.3049477093E+01 + Laplacian of electron density: -0.1216322945E+02 + Electron localization function (ELF): 0.9997685346E+00 + Localized orbital locator (LOL): 0.9850293099E+00 + Local information entropy: 0.9054537088E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3792159583E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2847853013E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5216828538E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9843454815E-01 + Wavefunction value for orbital 1 : 0.1053967935E-04 + Average local ionization energy (ALIE): 0.4458085086E+00 + Delta-g (under promolecular approximation): 0.1189269052E+00 + Delta-g (under Hirshfeld partition): 0.2327856605E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5026178277E+02 + ESP from electrons: -0.3093971916E+02 + Total ESP: 0.1932206361E+02 a.u. ( 0.5257801E+03 eV, 0.1212479E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4198030812E-15 0.1946359740E-14 -0.2428612866E-16 + Norm of gradient is: 0.1991266100E-14 + + Components of Laplacian in x/y/z are: + -0.4173632736E+01 -0.3981759957E+01 -0.4007836759E+01 + Total: -0.1216322945E+02 + + Hessian matrix: + -0.4173632736E+01 -0.1396404129E+00 0.1328581680E+00 + -0.1396404129E+00 -0.3981759957E+01 -0.2510920589E+00 + 0.1328581680E+00 -0.2510920589E+00 -0.4007836759E+01 + Eigenvalues of Hessian: -0.4247378873E+01 -0.4246197288E+01 -0.3669653290E+01 + Eigenvectors(columns) of Hessian: + 0.9215234717E+00 0.1522919852E+00 0.3572137209E+00 + 0.1432749867E+00 0.7216445077E+00 -0.6772750421E+00 + -0.3609248805E+00 0.6753046392E+00 0.6431927199E+00 + Determinant of Hessian: -0.6618296278E+02 + Ellipticity of electron density: 0.000278 + eta index: -1.157433 + + ---------------- CP 146, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.388830622597 0.308424681571 -0.237535157074 + Position (Angstrom): 0.205760304379 0.163211312767 -0.125698191912 + Density of all electrons: 0.1761457326E+02 + Density of Alpha electrons: 0.8807286632E+01 + Density of Beta electrons: 0.8807286632E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1455223679E+03 + G(r) in X,Y,Z: 0.6094692311E+02 0.8003050968E+02 0.4544935104E+01 + Hamiltonian kinetic energy K(r): 0.4587370890E+03 + Potential energy density V(r): -0.6042594569E+03 + Energy density E(r) or H(r): -0.4587370890E+03 + Laplacian of electron density: -0.1252858885E+04 + Electron localization function (ELF): 0.8469978273E+00 + Localized orbital locator (LOL): 0.7017453784E+00 + Local information entropy: 0.1756143775E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1761457326E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1712760950E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1578329436E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1812002668E+03 + Wavefunction value for orbital 1 : 0.1337030565E-04 + Average local ionization energy (ALIE): 0.4900417147E+01 + Delta-g (under promolecular approximation): 0.1752960712E-02 + Delta-g (under Hirshfeld partition): 0.4701407022E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1817254155E+03 + ESP from electrons: -0.8061022467E+02 + Total ESP: 0.1011151908E+03 a.u. ( 0.2751484E+04 eV, 0.6345079E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3552713679E-14 -0.1598721155E-13 0.1265654248E-13 + Norm of gradient is: 0.2069784470E-13 + + Components of Laplacian in x/y/z are: + -0.3939588321E+03 -0.2234258399E+03 -0.6354742125E+03 + Total: -0.1252858885E+04 + + Hessian matrix: + -0.3939588321E+03 -0.6291024072E+01 0.1923316782E+01 + -0.6291024072E+01 -0.2234258399E+03 -0.4542704010E+01 + 0.1923316782E+01 -0.4542704010E+01 -0.6354742125E+03 + Eigenvalues of Hessian: -0.6355385203E+03 -0.3941778407E+03 -0.2231425236E+03 + Eigenvectors(columns) of Hessian: + -0.7676735633E-02 0.9992884551E+00 -0.3692764854E-01 + 0.1090479795E-01 0.3701019944E-01 0.9992553880E+00 + 0.9999110726E+00 0.7268330898E-02 -0.1118115621E-01 + Determinant of Hessian: -0.5590059428E+08 + Ellipticity of electron density: 0.612314 + eta index: -2.848128 + + ---------------- CP 147, Type (3,-3) ---------------- + Corresponding nucleus: 31(H ) + Position (Bohr): 6.050102906642 6.797482321841 -0.143406223962 + Position (Angstrom): 3.201576581813 3.597072736234 -0.075887305622 + Density of all electrons: 0.3841598530E+00 + Density of Alpha electrons: 0.1920799265E+00 + Density of Beta electrons: 0.1920799265E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8380791706E-02 + G(r) in X,Y,Z: 0.2478817950E-02 0.2737776542E-02 0.3164197214E-02 + Hamiltonian kinetic energy K(r): 0.3087260571E+01 + Potential energy density V(r): -0.3095641362E+01 + Energy density E(r) or H(r): -0.3087260571E+01 + Laplacian of electron density: -0.1231551912E+02 + Electron localization function (ELF): 0.9997928243E+00 + Localized orbital locator (LOL): 0.9858258604E+00 + Local information entropy: 0.9154553508E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3841598530E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2851534821E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2604367230E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1076834169E+00 + Wavefunction value for orbital 1 : -0.5503139515E-05 + Average local ionization energy (ALIE): 0.4408435401E+00 + Delta-g (under promolecular approximation): 0.1200725347E+00 + Delta-g (under Hirshfeld partition): 0.2372833949E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5166533117E+02 + ESP from electrons: -0.3201737204E+02 + Total ESP: 0.1964795913E+02 a.u. ( 0.5346482E+03 eV, 0.1232929E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1081600087E-14 -0.9419548475E-15 0.3382710778E-16 + Norm of gradient is: 0.1434671376E-14 + + Components of Laplacian in x/y/z are: + -0.3939861894E+01 -0.4176551689E+01 -0.4199105534E+01 + Total: -0.1231551912E+02 + + Hessian matrix: + -0.3939861894E+01 -0.2107876802E+00 -0.1902273908E+00 + -0.2107876802E+00 -0.4176551689E+01 0.1116565028E+00 + -0.1902273908E+00 0.1116565028E+00 -0.4199105534E+01 + Eigenvalues of Hessian: -0.4300109369E+01 -0.4299608883E+01 -0.3715800863E+01 + Eigenvectors(columns) of Hessian: + 0.2077781327E+00 -0.5835953653E+00 -0.7850125459E+00 + 0.8268133462E+00 -0.3240524215E+00 0.4597496261E+00 + -0.5226929674E+00 -0.7445847687E+00 0.4151934297E+00 + Determinant of Hessian: -0.6870065606E+02 + Ellipticity of electron density: 0.000116 + eta index: -1.157250 + + ---------------- CP 148, Type (3,-3) ---------------- + Corresponding nucleus: 32(H ) + Position (Bohr): -0.112416403945 8.565441277127 2.646033695279 + Position (Angstrom): -0.059488199100 4.532636325184 1.400220730823 + Density of all electrons: 0.3926040167E+00 + Density of Alpha electrons: 0.1963020084E+00 + Density of Beta electrons: 0.1963020084E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8091417247E-02 + G(r) in X,Y,Z: 0.2858646014E-02 0.1796496495E-02 0.3436274738E-02 + Hamiltonian kinetic energy K(r): 0.3186949112E+01 + Potential energy density V(r): -0.3195040530E+01 + Energy density E(r) or H(r): -0.3186949112E+01 + Laplacian of electron density: -0.1271543078E+02 + Electron localization function (ELF): 0.9998203650E+00 + Localized orbital locator (LOL): 0.9867893987E+00 + Local information entropy: 0.9324849854E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3926040167E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2854435179E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1533975917E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1128612194E+00 + Wavefunction value for orbital 1 : 0.5910212014E-05 + Average local ionization energy (ALIE): 0.4582580080E+00 + Delta-g (under promolecular approximation): 0.1223764824E+00 + Delta-g (under Hirshfeld partition): 0.2477752411E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5228752950E+02 + ESP from electrons: -0.3300979508E+02 + Total ESP: 0.1927773442E+02 a.u. ( 0.5245738E+03 eV, 0.1209697E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2688821388E-16 -0.2392183673E-14 -0.3486794187E-15 + Norm of gradient is: 0.2417611019E-14 + + Components of Laplacian in x/y/z are: + -0.4441024296E+01 -0.3876981668E+01 -0.4397424815E+01 + Total: -0.1271543078E+02 + + Hessian matrix: + -0.4441024296E+01 -0.4694393692E-01 -0.1175698058E-01 + -0.4694393692E-01 -0.3876981668E+01 0.1588724524E+00 + -0.1175698058E-01 0.1588724524E+00 -0.4397424815E+01 + Eigenvalues of Hessian: -0.4445418791E+01 -0.4441515472E+01 -0.3828496517E+01 + Eigenvectors(columns) of Hessian: + -0.9206615568E+00 0.3823401118E+00 -0.7872951635E-01 + -0.1737333475E+00 -0.2207191727E+00 0.9597394286E+00 + 0.3495697667E+00 0.8972731389E+00 0.2696328847E+00 + Determinant of Hessian: -0.7559135262E+02 + Ellipticity of electron density: 0.000879 + eta index: -1.161140 + + ---------------- CP 149, Type (3,-3) ---------------- + Corresponding nucleus: 33(H ) + Position (Bohr): -3.773774310063 7.274412567399 5.592390942293 + Position (Angstrom): -1.996995363977 3.849453353374 2.959365841122 + Density of all electrons: 0.3831234052E+00 + Density of Alpha electrons: 0.1915617026E+00 + Density of Beta electrons: 0.1915617026E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8696046308E-02 + G(r) in X,Y,Z: 0.3152334334E-02 0.3082391026E-02 0.2461320949E-02 + Hamiltonian kinetic energy K(r): 0.3093277537E+01 + Potential energy density V(r): -0.3101973583E+01 + Energy density E(r) or H(r): -0.3093277537E+01 + Laplacian of electron density: -0.1233832596E+02 + Electron localization function (ELF): 0.9997749505E+00 + Localized orbital locator (LOL): 0.9852351620E+00 + Local information entropy: 0.9133605068E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3831234052E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2853273763E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2995370179E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9896357628E-01 + Wavefunction value for orbital 1 : 0.2112113838E-04 + Average local ionization energy (ALIE): 0.4339342875E+00 + Delta-g (under promolecular approximation): 0.1188206834E+00 + Delta-g (under Hirshfeld partition): 0.2331358312E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4905867159E+02 + ESP from electrons: -0.2963785897E+02 + Total ESP: 0.1942081263E+02 a.u. ( 0.5284672E+03 eV, 0.1218675E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3868433351E-15 -0.1526556659E-15 0.1743397093E-15 + Norm of gradient is: 0.4509388567E-15 + + Components of Laplacian in x/y/z are: + -0.4269651226E+01 -0.4109246730E+01 -0.3959428006E+01 + Total: -0.1233832596E+02 + + Hessian matrix: + -0.4269651226E+01 0.8030407992E-01 0.1071920088E+00 + 0.8030407992E-01 -0.4109246730E+01 0.2575504619E+00 + 0.1071920088E+00 0.2575504619E+00 -0.3959428006E+01 + Eigenvalues of Hessian: -0.4303086962E+01 -0.4302533823E+01 -0.3732705177E+01 + Eigenvectors(columns) of Hessian: + -0.9465779474E+00 -0.2131063314E+00 0.2420245463E+00 + -0.3393691976E-01 0.8121853439E+00 0.5824115835E+00 + 0.3206843853E+00 -0.5430843937E+00 0.7760289082E+00 + Determinant of Hessian: -0.6910796507E+02 + Ellipticity of electron density: 0.000129 + eta index: -1.152807 + + ---------------- CP 150, Type (3,-3) ---------------- + Corresponding nucleus: 34(H ) + Position (Bohr): -5.443706323170 4.611151358962 4.709898617109 + Position (Angstrom): -2.880685329070 2.440116215187 2.492371013838 + Density of all electrons: 0.3809777200E+00 + Density of Alpha electrons: 0.1904888600E+00 + Density of Beta electrons: 0.1904888600E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8211486898E-02 + G(r) in X,Y,Z: 0.2802616879E-02 0.2236528881E-02 0.3172341138E-02 + Hamiltonian kinetic energy K(r): 0.3046544122E+01 + Potential energy density V(r): -0.3054755608E+01 + Energy density E(r) or H(r): -0.3046544122E+01 + Laplacian of electron density: -0.1215333054E+02 + Electron localization function (ELF): 0.9997955081E+00 + Localized orbital locator (LOL): 0.9859170289E+00 + Local information entropy: 0.9090204663E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3809777200E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2845396349E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6518947142E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1131323399E+00 + Wavefunction value for orbital 1 : 0.2014677513E-04 + Average local ionization energy (ALIE): 0.4233688185E+00 + Delta-g (under promolecular approximation): 0.1206737022E+00 + Delta-g (under Hirshfeld partition): 0.2387964431E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5106416794E+02 + ESP from electrons: -0.3204876885E+02 + Total ESP: 0.1901539909E+02 a.u. ( 0.5174353E+03 eV, 0.1193235E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.7732529894E-15 0.1439820485E-14 0.7949370329E-15 + Norm of gradient is: 0.1817395967E-14 + + Components of Laplacian in x/y/z are: + -0.4049183810E+01 -0.3918896848E+01 -0.4185249880E+01 + Total: -0.1215333054E+02 + + Hessian matrix: + -0.4049183810E+01 0.2575720190E+00 -0.1141270159E+00 + 0.2575720190E+00 -0.3918896848E+01 -0.1468721921E+00 + -0.1141270159E+00 -0.1468721921E+00 -0.4185249880E+01 + Eigenvalues of Hessian: -0.4250334502E+01 -0.4249677127E+01 -0.3653318909E+01 + Eigenvectors(columns) of Hessian: + -0.1168458659E-01 0.8146577216E+00 -0.5798243416E+00 + 0.4126882651E+00 -0.5242457116E+00 -0.7448857830E+00 + 0.9107973794E+00 0.2479903840E+00 0.3300740874E+00 + Determinant of Hessian: -0.6598825297E+02 + Ellipticity of electron density: 0.000155 + eta index: -1.163417 + + ---------------- CP 151, Type (3,-3) ---------------- + Corresponding nucleus: 35(H ) + Position (Bohr): -5.334871324190 7.203436414776 2.745188073782 + Position (Angstrom): -2.823092327861 3.811894390888 1.452690968288 + Density of all electrons: 0.3780499429E+00 + Density of Alpha electrons: 0.1890249715E+00 + Density of Beta electrons: 0.1890249715E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8747983487E-02 + G(r) in X,Y,Z: 0.2999541950E-02 0.3111782184E-02 0.2636659352E-02 + Hamiltonian kinetic energy K(r): 0.3049284976E+01 + Potential energy density V(r): -0.3058032959E+01 + Energy density E(r) or H(r): -0.3049284976E+01 + Laplacian of electron density: -0.1216214797E+02 + Electron localization function (ELF): 0.9997619122E+00 + Localized orbital locator (LOL): 0.9848196847E+00 + Local information entropy: 0.9030914339E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3780499429E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848693317E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2644168145E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1032379963E+00 + Wavefunction value for orbital 1 : -0.6415152422E-04 + Average local ionization energy (ALIE): 0.4347440880E+00 + Delta-g (under promolecular approximation): 0.1178483707E+00 + Delta-g (under Hirshfeld partition): 0.2291419510E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4990599655E+02 + ESP from electrons: -0.3042220556E+02 + Total ESP: 0.1948379099E+02 a.u. ( 0.5301809E+03 eV, 0.1222627E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1093743152E-14 -0.9506284648E-15 -0.7155734338E-15 + Norm of gradient is: 0.1616172608E-14 + + Components of Laplacian in x/y/z are: + -0.4081044010E+01 -0.4072454632E+01 -0.4008649327E+01 + Total: -0.1216214797E+02 + + Hessian matrix: + -0.4081044010E+01 -0.1660176823E+00 0.1947961113E+00 + -0.1660176823E+00 -0.4072454632E+01 -0.1996096690E+00 + 0.1947961113E+00 -0.1996096690E+00 -0.4008649327E+01 + Eigenvalues of Hessian: -0.4242986766E+01 -0.4242675483E+01 -0.3676485720E+01 + Eigenvectors(columns) of Hessian: + 0.8181691456E+00 -0.2115631316E+00 0.5346403375E+00 + 0.1453526524E+00 -0.8235400626E+00 -0.5483195890E+00 + -0.5563019464E+00 -0.5263295608E+00 0.6430438071E+00 + Determinant of Hessian: -0.6618268390E+02 + Ellipticity of electron density: 0.000073 + eta index: -1.154088 + + ---------------- CP 152, Type (3,-3) ---------------- + Corresponding nucleus: 36(S ) + Position (Bohr): -3.523205299385 -0.755514147281 7.229714341621 + Position (Angstrom): -1.864399953767 -0.399800869256 3.825800070924 + Density of all electrons: 0.2415305978E+04 + Density of Alpha electrons: 0.1207652989E+04 + Density of Beta electrons: 0.1207652989E+04 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8539273209E+04 + G(r) in X,Y,Z: 0.2854607203E+04 0.2821407257E+04 0.2863258749E+04 + Hamiltonian kinetic energy K(r): 0.1018196156E+08 + Potential energy density V(r): -0.1019050083E+08 + Energy density E(r) or H(r): -0.1018196156E+08 + Laplacian of electron density: -0.4069368915E+08 + Electron localization function (ELF): 0.9999532146E+00 + Localized orbital locator (LOL): 0.9932063234E+00 + Local information entropy: -0.1898273322E+02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2415305978E+04 + Sign(lambda2)*rho with promolecular approximation: -0.2661049705E+04 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1410007237E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4008837629E+06 + Wavefunction value for orbital 1 : 0.3333114221E+02 + Average local ionization energy (ALIE): 0.8148482524E+02 + Delta-g (under promolecular approximation): 0.1256063047E-01 + Delta-g (under Hirshfeld partition): 0.5719879888E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9724885266E+07 + ESP from electrons: -0.8692937707E+02 + Total ESP: 0.9724798337E+07 a.u. ( 0.2646252E+09 eV, 0.6102408E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.9249161437E-09 0.3551718919E-09 0.2780446096E-08 + Norm of gradient is: 0.2951693994E-08 + + Components of Laplacian in x/y/z are: + -0.1356453051E+08 -0.1356466275E+08 -0.1356449589E+08 + Total: -0.4069368915E+08 + + Hessian matrix: + -0.1356453051E+08 -0.8082464018E+01 0.2045464646E+02 + -0.8082464018E+01 -0.1356466275E+08 0.4533449323E+02 + 0.2045464646E+02 0.4533449323E+02 -0.1356449589E+08 + Eigenvalues of Hessian: -0.1356467543E+08 -0.1356453553E+08 -0.1356447819E+08 + Eigenvectors(columns) of Hessian: + 0.8949028173E-01 0.9406831964E+00 0.3272714677E+00 + 0.9632103877E+00 -0.1653433920E+00 0.2118662590E+00 + -0.2534112043E+00 -0.2962713061E+00 0.9208724530E+00 + Determinant of Hessian: -0.2495843936E+22 + Ellipticity of electron density: 0.000010 + eta index: -1.000015 + + ---------------- CP 153, Type (3,-3) ---------------- + Corresponding nucleus: 37(C ) + Position (Bohr): -3.694981052274 -3.759793095283 7.890361028383 + Position (Angstrom): -1.955299767582 -1.989596823734 4.175399242017 + Density of all electrons: 0.1128905632E+03 + Density of Alpha electrons: 0.5644528160E+02 + Density of Beta electrons: 0.5644528160E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5778995511E+01 + G(r) in X,Y,Z: 0.1749602969E+01 0.2250117926E+01 0.1779274616E+01 + Hamiltonian kinetic energy K(r): 0.6506423667E+05 + Potential energy density V(r): -0.6507001567E+05 + Energy density E(r) or H(r): -0.6506423667E+05 + Laplacian of electron density: -0.2602338307E+06 + Electron localization function (ELF): 0.9999994174E+00 + Localized orbital locator (LOL): 0.9992372954E+00 + Local information entropy: 0.3656598899E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1128905632E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213869380E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3341203201E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2182327506E+04 + Wavefunction value for orbital 1 : -0.7656286487E-03 + Average local ionization energy (ALIE): 0.9415009557E+01 + Delta-g (under promolecular approximation): 0.2659989044E-01 + Delta-g (under Hirshfeld partition): 0.5194173103E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.9654825548E+06 + ESP from electrons: -0.4495522243E+02 + Total ESP: 0.9654375996E+06 a.u. ( 0.2627089E+08 eV, 0.6058217E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1255742732E-10 0.1775779523E-10 0.1824651541E-12 + Norm of gradient is: 0.2174997853E-10 + + Components of Laplacian in x/y/z are: + -0.8674485328E+05 -0.8674418811E+05 -0.8674478933E+05 + Total: -0.2602338307E+06 + + Hessian matrix: + -0.8674485328E+05 0.4815848438E-01 0.9431167370E-02 + 0.4815848438E-01 -0.8674418811E+05 -0.1164231208E+00 + 0.9431167370E-02 -0.1164231208E+00 -0.8674478933E+05 + Eigenvalues of Hessian: -0.8674486263E+05 -0.8674480475E+05 -0.8674416334E+05 + Eigenvectors(columns) of Hessian: + 0.9416236149E+00 0.3301335119E+00 -0.6600630389E-01 + -0.1214269249E+00 0.1501655383E+00 -0.9811757299E+00 + -0.3140071174E+00 0.9319131802E+00 0.1814865142E+00 + Determinant of Hessian: -0.6527208715E+15 + Ellipticity of electron density: 0.000001 + eta index: -1.000008 + + ---------------- CP 154, Type (3,-3) ---------------- + Corresponding nucleus: 38(N ) + Position (Bohr): -3.853338962998 -5.900081981083 8.324050055681 + Position (Angstrom): -2.039099165103 -3.122188926849 4.404897591882 + Density of all electrons: 0.1840718355E+03 + Density of Alpha electrons: 0.9203591777E+02 + Density of Beta electrons: 0.9203591777E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1761641277E+02 + G(r) in X,Y,Z: 0.5196989363E+01 0.6865586024E+01 0.5553837385E+01 + Hamiltonian kinetic energy K(r): 0.1458749326E+06 + Potential energy density V(r): -0.1458925490E+06 + Energy density E(r) or H(r): -0.1458749326E+06 + Laplacian of electron density: -0.5834292646E+06 + Electron localization function (ELF): 0.9999989389E+00 + Localized orbital locator (LOL): 0.9989709823E+00 + Local information entropy: 0.2701552795E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840718355E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931150483E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1445745230E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4256944143E+04 + Wavefunction value for orbital 1 : 0.7274919842E-03 + Average local ionization energy (ALIE): 0.1311307680E+02 + Delta-g (under promolecular approximation): 0.7767922026E-01 + Delta-g (under Hirshfeld partition): 0.1007141444E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3254469465E+06 + ESP from electrons: -0.4403646405E+02 + Total ESP: 0.3254029100E+06 a.u. ( 0.8854663E+07 eV, 0.2041936E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1041106090E-10 0.6730171975E-11 -0.4921363317E-10 + Norm of gradient is: 0.5075103047E-10 + + Components of Laplacian in x/y/z are: + -0.1944790075E+06 -0.1944726737E+06 -0.1944775834E+06 + Total: -0.5834292646E+06 + + Hessian matrix: + -0.1944790075E+06 0.5330266086E+00 0.2970641138E+00 + 0.5330266086E+00 -0.1944726737E+06 -0.1094103784E+01 + 0.2970641138E+00 -0.1094103784E+01 -0.1944775834E+06 + Eigenvalues of Hessian: -0.1944791590E+06 -0.1944776969E+06 -0.1944724088E+06 + Eigenvectors(columns) of Hessian: + 0.9560407299E+00 0.2848089575E+00 -0.6978524625E-01 + -0.1234505528E+00 0.1750590429E+00 -0.9767877418E+00 + -0.2659813600E+00 0.9424638928E+00 0.2025233983E+00 + Determinant of Hessian: -0.7355308011E+16 + Ellipticity of electron density: 0.000008 + eta index: -1.000035 + + ---------------- CP 155, Type (3,-3) ---------------- + Corresponding nucleus: 39(C ) + Position (Bohr): -4.219947063305 -6.868211955070 1.667682659674 + Position (Angstrom): -2.233099817118 -3.634501246275 0.882499658518 + Density of all electrons: 0.1121751047E+03 + Density of Alpha electrons: 0.5608755235E+02 + Density of Beta electrons: 0.5608755235E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5739613317E+01 + G(r) in X,Y,Z: 0.1899536923E+01 0.1872751996E+01 0.1967324398E+01 + Hamiltonian kinetic energy K(r): 0.6459122961E+05 + Potential energy density V(r): -0.6459696922E+05 + Energy density E(r) or H(r): -0.6459122961E+05 + Laplacian of electron density: -0.2583419600E+06 + Electron localization function (ELF): 0.9999994130E+00 + Localized orbital locator (LOL): 0.9992344258E+00 + Local information entropy: 0.3659264824E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121751047E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213923862E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3303337500E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2497432319E+04 + Wavefunction value for orbital 1 : 0.4009682497E-04 + Average local ionization energy (ALIE): 0.9440839927E+01 + Delta-g (under promolecular approximation): 0.4045443956E-01 + Delta-g (under Hirshfeld partition): 0.4966340235E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2459772650E+07 + ESP from electrons: -0.4498405438E+02 + Total ESP: 0.2459727666E+07 a.u. ( 0.6693259E+08 eV, 0.1543504E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2002686905E-10 0.3471001264E-10 0.2697175816E-11 + Norm of gradient is: 0.4016385463E-10 + + Components of Laplacian in x/y/z are: + -0.8611403009E+05 -0.8611415561E+05 -0.8611377428E+05 + Total: -0.2583419600E+06 + + Hessian matrix: + -0.8611403009E+05 0.7800699174E-01 -0.1410846792E-01 + 0.7800699174E-01 -0.8611415561E+05 0.5963352273E-01 + -0.1410846792E-01 0.5963352273E-01 -0.8611377428E+05 + Eigenvalues of Hessian: -0.8611420138E+05 -0.8611399345E+05 -0.8611376515E+05 + Eigenvectors(columns) of Hessian: + 0.4198910497E+00 -0.9075327933E+00 -0.8702611822E-02 + -0.8968527611E+00 -0.4163810938E+00 0.1492712620E+00 + 0.1390921684E+00 0.5487270545E-01 0.9887579860E+00 + Determinant of Hessian: -0.6385884896E+15 + Ellipticity of electron density: 0.000002 + eta index: -1.000005 + + ---------------- CP 156, Type (3,-3) ---------------- + Corresponding nucleus: 40(C ) + Position (Bohr): -4.810103020178 -4.227309956842 0.673501136056 + Position (Angstrom): -2.545396900374 -2.236996092584 0.356401452718 + Density of all electrons: 0.1121890039E+03 + Density of Alpha electrons: 0.5609450195E+02 + Density of Beta electrons: 0.5609450195E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5584198204E+01 + G(r) in X,Y,Z: 0.1746365570E+01 0.1783126779E+01 0.2054705855E+01 + Hamiltonian kinetic energy K(r): 0.6460186774E+05 + Potential energy density V(r): -0.6460745193E+05 + Energy density E(r) or H(r): -0.6460186774E+05 + Laplacian of electron density: -0.2583851342E+06 + Electron localization function (ELF): 0.9999994446E+00 + Localized orbital locator (LOL): 0.9992552940E+00 + Local information entropy: 0.3659214604E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1121890039E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1213800459E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1716251550E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3193291673E+04 + Wavefunction value for orbital 1 : 0.1119972787E-03 + Average local ionization energy (ALIE): 0.9503654939E+01 + Delta-g (under promolecular approximation): 0.4076153991E-01 + Delta-g (under Hirshfeld partition): 0.4881360861E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6094457164E+06 + ESP from electrons: -0.4880142280E+02 + Total ESP: 0.6093969150E+06 a.u. ( 0.1658253E+08 eV, 0.3824027E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3674993643E-10 -0.1040201258E-10 0.4554412403E-11 + Norm of gradient is: 0.3846429988E-10 + + Components of Laplacian in x/y/z are: + -0.8612882017E+05 -0.8612869085E+05 -0.8612762313E+05 + Total: -0.2583851342E+06 + + Hessian matrix: + -0.8612882017E+05 -0.1019850854E+01 -0.5488598384E+00 + -0.1019850854E+01 -0.8612869085E+05 -0.4058413453E+00 + -0.5488598384E+00 -0.4058413453E+00 -0.8612762313E+05 + Eigenvalues of Hessian: -0.8612997321E+05 -0.8612775150E+05 -0.8612740944E+05 + Eigenvectors(columns) of Hessian: + 0.7072270074E+00 0.6127003151E+00 -0.3527439353E+00 + 0.6502625894E+00 -0.7595499021E+00 -0.1557276737E-01 + 0.2774680610E+00 0.2183627031E+00 0.9355902976E+00 + Determinant of Hessian: -0.6389087062E+15 + Ellipticity of electron density: 0.000026 + eta index: -1.000030 + + ---------------- CP 157, Type (3,-3) ---------------- + Corresponding nucleus: 47(H ) + Position (Bohr): -3.185416243010 -2.072466309984 3.085757127462 + Position (Angstrom): -1.685649683041 -1.096701941608 1.632912350234 + Density of all electrons: 0.3540283019E+00 + Density of Alpha electrons: 0.1770141510E+00 + Density of Beta electrons: 0.1770141510E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3915151595E-01 + G(r) in X,Y,Z: 0.1113108225E-01 0.1192761188E-01 0.1609282183E-01 + Hamiltonian kinetic energy K(r): 0.2543307471E+01 + Potential energy density V(r): -0.2582458987E+01 + Energy density E(r) or H(r): -0.2543307471E+01 + Laplacian of electron density: -0.1001662382E+02 + Electron localization function (ELF): 0.9941085479E+00 + Localized orbital locator (LOL): 0.9285367971E+00 + Local information entropy: 0.8541291027E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3540283019E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2712689804E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9373760992E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1628294060E+00 + Wavefunction value for orbital 1 : -0.8377642823E-05 + Average local ionization energy (ALIE): 0.5568146448E+00 + Delta-g (under promolecular approximation): 0.2481501076E+00 + Delta-g (under Hirshfeld partition): 0.4297599313E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5586043725E+02 + ESP from electrons: -0.4187851975E+02 + Total ESP: 0.1398191751E+02 a.u. ( 0.3804673E+03 eV, 0.8773793E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1118896642E-15 -0.2068657745E-15 -0.1720845688E-14 + Norm of gradient is: 0.1736842718E-14 + + Components of Laplacian in x/y/z are: + -0.3808188860E+01 -0.3755990808E+01 -0.2452444150E+01 + Total: -0.1001662382E+02 + + Hessian matrix: + -0.3808188860E+01 -0.5086602736E-01 -0.1814327424E+00 + -0.5086602736E-01 -0.3755990808E+01 0.3137564539E+00 + -0.1814327424E+00 0.3137564539E+00 -0.2452444150E+01 + Eigenvalues of Hessian: -0.3839575387E+01 -0.3820591648E+01 -0.2356456784E+01 + Eigenvectors(columns) of Hessian: + -0.7883808808E+00 -0.6016025863E+00 -0.1285687168E+00 + -0.6141451180E+00 0.7575045882E+00 0.2213878338E+00 + 0.3579610053E-01 -0.2534977851E+00 0.9666734258E+00 + Determinant of Hessian: -0.3456792416E+02 + Ellipticity of electron density: 0.004969 + eta index: -1.629385 + + ---------------- CP 158, Type (3,-3) ---------------- + Corresponding nucleus: 41(O ) + Position (Bohr): -2.941746439967 -2.437941342388 1.388012412423 + Position (Angstrom): -1.556705176286 -1.290102999910 0.734504537105 + Density of all electrons: 0.2783344369E+03 + Density of Alpha electrons: 0.1391672184E+03 + Density of Beta electrons: 0.1391672184E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5158781978E+02 + G(r) in X,Y,Z: 0.1767976591E+02 0.1807582414E+02 0.1583222973E+02 + Hamiltonian kinetic energy K(r): 0.2901013422E+06 + Potential energy density V(r): -0.2901529300E+06 + Energy density E(r) or H(r): -0.2901013422E+06 + Laplacian of electron density: -0.1160199017E+07 + Electron localization function (ELF): 0.9999977070E+00 + Localized orbital locator (LOL): 0.9984880299E+00 + Local information entropy: -0.8493773953E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2783344369E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923370587E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.9686193443E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2271249913E+05 + Wavefunction value for orbital 1 : 0.2409210171E-03 + Average local ionization energy (ALIE): 0.1763097894E+02 + Delta-g (under promolecular approximation): 0.4758908402E-01 + Delta-g (under Hirshfeld partition): 0.7157262446E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5646090330E+06 + ESP from electrons: -0.6087423141E+02 + Total ESP: 0.5645481588E+06 a.u. ( 0.1536214E+08 eV, 0.3542596E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1931610427E-10 0.5008349291E-10 -0.3023092887E-10 + Norm of gradient is: 0.6160663281E-10 + + Components of Laplacian in x/y/z are: + -0.3867309625E+06 -0.3867294555E+06 -0.3867385995E+06 + Total: -0.1160199017E+07 + + Hessian matrix: + -0.3867309625E+06 -0.1022666040E+02 -0.1048610085E+01 + -0.1022666040E+02 -0.3867294555E+06 -0.7056840655E+01 + -0.1048610085E+01 -0.7056840655E+01 -0.3867385995E+06 + Eigenvalues of Hessian: -0.3867455177E+06 -0.3867346308E+06 -0.3867188691E+06 + Eigenvectors(columns) of Hessian: + 0.4597476081E+00 0.6402375701E+00 0.6154087997E+00 + 0.5859112545E+00 0.3020725410E+00 -0.7519708650E+00 + 0.6673380993E+00 -0.7062917484E+00 0.2362452697E+00 + Determinant of Hessian: -0.5784072333E+17 + Ellipticity of electron density: 0.000028 + eta index: -1.000069 + + ---------------- CP 159, Type (3,-1) ---------------- + Position (Bohr): 0.564098082635 0.115769403739 -1.020929253295 + Position (Angstrom): 0.298507850045 0.061262530179 -0.540252494788 + Density of all electrons: 0.1389450827E+02 + Density of Alpha electrons: 0.6947254137E+01 + Density of Beta electrons: 0.6947254137E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1828281533E+03 + G(r) in X,Y,Z: 0.7879745757E+02 0.6232378003E+02 0.4170691570E+02 + Hamiltonian kinetic energy K(r): 0.3062611754E+03 + Potential energy density V(r): -0.4890893287E+03 + Energy density E(r) or H(r): -0.3062611754E+03 + Laplacian of electron density: -0.4937320884E+03 + Electron localization function (ELF): 0.6139711797E+00 + Localized orbital locator (LOL): 0.5577456916E+00 + Local information entropy: 0.1504688250E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1389450827E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1654293682E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8942608774E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3351992361E+02 + Wavefunction value for orbital 1 : 0.4098395740E-05 + Average local ionization energy (ALIE): 0.6229000002E+01 + Delta-g (under promolecular approximation): 0.1888275149E-02 + Delta-g (under Hirshfeld partition): 0.3882834158E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776701293E+03 + ESP from electrons: -0.7997671531E+02 + Total ESP: 0.9769341404E+02 a.u. ( 0.2658373E+04 eV, 0.6130359E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2842170943E-13 -0.1421085472E-13 0.8881784197E-14 + Norm of gradient is: 0.3299436390E-13 + + Components of Laplacian in x/y/z are: + -0.1939218284E+02 -0.1654632565E+03 -0.3088766490E+03 + Total: -0.4937320884E+03 + + Hessian matrix: + -0.1939218284E+02 -0.4284427875E+02 0.2870587287E+03 + -0.4284427875E+02 -0.1654632565E+03 -0.2328576092E+03 + 0.2870587287E+03 -0.2328576092E+03 -0.3088766490E+03 + Eigenvalues of Hessian: -0.5693361810E+03 -0.1533513975E+03 0.2289554901E+03 + Eigenvectors(columns) of Hessian: + -0.3917755355E+00 0.5736774601E+00 -0.7193094616E+00 + 0.4280148279E+00 0.8056981892E+00 0.4094554127E+00 + 0.8144416719E+00 -0.1474605019E+00 -0.5611952989E+00 + Determinant of Hessian: 0.1998976018E+08 + Ellipticity of electron density: 2.712625 + eta index: 2.486668 + + ---------------- CP 160, Type (3,+1) ---------------- + Position (Bohr): 0.348820060033 0.259132652825 -0.754260770161 + Position (Angstrom): 0.184587626475 0.137127094476 -0.399137610647 + Density of all electrons: 0.1498666843E+01 + Density of Alpha electrons: 0.7493334216E+00 + Density of Beta electrons: 0.7493334216E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4490958405E+03 + G(r) in X,Y,Z: 0.1529050037E+03 0.1225986710E+03 0.1735921658E+03 + Hamiltonian kinetic energy K(r): 0.6711987259E+02 + Potential energy density V(r): -0.5162157131E+03 + Energy density E(r) or H(r): -0.6711987259E+02 + Laplacian of electron density: 0.1527903872E+04 + Electron localization function (ELF): 0.1574252460E-03 + Localized orbital locator (LOL): 0.1239241092E-01 + Local information entropy: 0.2832168070E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1498666843E+01 + Sign(lambda2)*rho with promolecular approximation: -0.5673280976E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3275018756E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1396778829E+03 + Wavefunction value for orbital 1 : -0.5148235336E-05 + Average local ionization energy (ALIE): 0.4724522899E+01 + Delta-g (under promolecular approximation): 0.1355178560E-02 + Delta-g (under Hirshfeld partition): 0.6682660790E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6023110315E+03 + ESP from electrons: -0.8255208333E+02 + Total ESP: 0.5197589481E+03 a.u. ( 0.1414336E+05 eV, 0.3261539E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1776356839E-13 0.1154631946E-13 0.6128431096E-13 + Norm of gradient is: 0.6484310777E-13 + + Components of Laplacian in x/y/z are: + 0.3603109981E+03 0.1386109775E+03 0.1028981896E+04 + Total: 0.1527903872E+04 + + Hessian matrix: + 0.3603109981E+03 0.4268472567E+03 0.2786074084E+03 + 0.4268472567E+03 0.1386109775E+03 0.4117651000E+03 + 0.2786074084E+03 0.4117651000E+03 0.1028981896E+04 + Eigenvalues of Hessian: -0.2156835320E+03 0.3717861067E+03 0.1371801297E+04 + Eigenvectors(columns) of Hessian: + 0.5394851839E+00 0.7412513740E+00 0.3993771863E+00 + -0.8279503621E+00 0.3807419158E+00 0.4117448136E+00 + 0.1531467738E+00 -0.5527947124E+00 0.8191239659E+00 + Determinant of Hessian: -0.1100021953E+09 + Ellipticity of electron density: -1.580128 + eta index: 0.157227 + + ---------------- CP 161, Type (3,-1) ---------------- + Position (Bohr): 0.316160985815 0.252081600232 -0.614007156707 + Position (Angstrom): 0.167305188670 0.133395838131 -0.324918594661 + Density of all electrons: 0.1728281705E+01 + Density of Alpha electrons: 0.8641408524E+00 + Density of Beta electrons: 0.8641408524E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4323243172E+03 + G(r) in X,Y,Z: 0.1778348407E+03 0.1287386876E+03 0.1257507889E+03 + Hamiltonian kinetic energy K(r): 0.1148989054E+03 + Potential energy density V(r): -0.5472232226E+03 + Energy density E(r) or H(r): -0.1148989054E+03 + Laplacian of electron density: 0.1269701647E+04 + Electron localization function (ELF): 0.2731791902E-03 + Localized orbital locator (LOL): 0.1626158140E-01 + Local information entropy: 0.3176827981E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1728281705E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6428046421E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.2676717518E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1374329536E+03 + Wavefunction value for orbital 1 : 0.2028670702E-06 + Average local ionization energy (ALIE): 0.4086108290E+01 + Delta-g (under promolecular approximation): 0.1204675867E-02 + Delta-g (under Hirshfeld partition): 0.7137740408E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6291559885E+03 + ESP from electrons: -0.8258988682E+02 + Total ESP: 0.5465661017E+03 a.u. ( 0.1487282E+05 eV, 0.3429757E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.8881784197E-14 -0.1065814104E-13 -0.1953992523E-13 + Norm of gradient is: 0.2396436394E-13 + + Components of Laplacian in x/y/z are: + 0.8883903616E+03 0.2085848783E+03 0.1727264071E+03 + Total: 0.1269701647E+04 + + Hessian matrix: + 0.8883903616E+03 0.7832501017E+03 -0.7641589124E+03 + 0.7832501017E+03 0.2085848783E+03 -0.5718340045E+03 + -0.7641589124E+03 -0.5718340045E+03 0.1727264071E+03 + Eigenvalues of Hessian: -0.3815189567E+03 -0.2704246953E+03 0.1921645299E+04 + Eigenvectors(columns) of Hessian: + -0.1632447983E-01 0.6863529573E+00 -0.7270853659E+00 + -0.6845510899E+00 -0.5377000280E+00 -0.4922077663E+00 + -0.7287820777E+00 0.4896920439E+00 0.4786213382E+00 + Determinant of Hessian: 0.1982602725E+09 + Ellipticity of electron density: 0.410814 + eta index: 0.198538 + + ---------------- CP 162, Type (3,-3) ---------------- + Corresponding nucleus: 42(H ) + Position (Bohr): -5.650148351868 -8.143863172973 1.099877964619 + Position (Angstrom): -2.989929746029 -4.309546799849 0.582030353651 + Density of all electrons: 0.3869902199E+00 + Density of Alpha electrons: 0.1934951100E+00 + Density of Beta electrons: 0.1934951100E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.8937501271E-02 + G(r) in X,Y,Z: 0.2538487809E-02 0.2895046997E-02 0.3503966466E-02 + Hamiltonian kinetic energy K(r): 0.3125147672E+01 + Potential energy density V(r): -0.3134085173E+01 + Energy density E(r) or H(r): -0.3125147672E+01 + Laplacian of electron density: -0.1246484068E+02 + Electron localization function (ELF): 0.9997701207E+00 + Localized orbital locator (LOL): 0.9850794284E+00 + Local information entropy: 0.9211708693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3869902199E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2859824089E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1074954197E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9946275099E-01 + Wavefunction value for orbital 1 : 0.2438303133E-04 + Average local ionization energy (ALIE): 0.3866981863E+00 + Delta-g (under promolecular approximation): 0.1199092510E+00 + Delta-g (under Hirshfeld partition): 0.2357664855E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4880685573E+02 + ESP from electrons: -0.2921971632E+02 + Total ESP: 0.1958713941E+02 a.u. ( 0.5329932E+03 eV, 0.1229113E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5204170428E-17 0.1249868264E-14 -0.1344410694E-15 + Norm of gradient is: 0.1257088765E-14 + + Components of Laplacian in x/y/z are: + -0.4056639094E+01 -0.4108203500E+01 -0.4299998090E+01 + Total: -0.1246484068E+02 + + Hessian matrix: + -0.4056639094E+01 0.2599812398E+00 0.1118534004E+00 + 0.2599812398E+00 -0.4108203500E+01 0.1006955887E+00 + 0.1118534004E+00 0.1006955887E+00 -0.4299998090E+01 + Eigenvalues of Hessian: -0.4343988440E+01 -0.4343062123E+01 -0.3777790120E+01 + Eigenvectors(columns) of Hessian: + 0.6660352368E+00 -0.2212931265E+00 0.7123386943E+00 + -0.4967393501E+00 0.5808327704E+00 0.6448901541E+00 + -0.5564594158E+00 -0.7833662266E+00 0.2769300880E+00 + Determinant of Hessian: -0.7127258800E+02 + Ellipticity of electron density: 0.000213 + eta index: -1.149876 + + ---------------- CP 163, Type (3,-3) ---------------- + Corresponding nucleus: 43(H ) + Position (Bohr): -4.118490632506 -6.863981758302 3.663527918137 + Position (Angstrom): -2.179411386040 -3.632262722547 1.938655485785 + Density of all electrons: 0.3807231026E+00 + Density of Alpha electrons: 0.1903615513E+00 + Density of Beta electrons: 0.1903615513E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9058069689E-02 + G(r) in X,Y,Z: 0.3427523008E-02 0.3319279798E-02 0.2311266883E-02 + Hamiltonian kinetic energy K(r): 0.3035495078E+01 + Potential energy density V(r): -0.3044553147E+01 + Energy density E(r) or H(r): -0.3035495078E+01 + Laplacian of electron density: -0.1210574803E+02 + Electron localization function (ELF): 0.9997506821E+00 + Localized orbital locator (LOL): 0.9844706085E+00 + Local information entropy: 0.9085051659E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3807231026E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844345158E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3990837334E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1094302790E+00 + Wavefunction value for orbital 1 : 0.6910851776E-05 + Average local ionization energy (ALIE): 0.3744896638E+00 + Delta-g (under promolecular approximation): 0.1199835379E+00 + Delta-g (under Hirshfeld partition): 0.2376469259E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5127523411E+02 + ESP from electrons: -0.3249303544E+02 + Total ESP: 0.1878219866E+02 a.u. ( 0.5110896E+03 eV, 0.1178602E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021752127E-14 0.1718894124E-14 -0.2758210327E-15 + Norm of gradient is: 0.2018576643E-14 + + Components of Laplacian in x/y/z are: + -0.4232244780E+01 -0.4233051377E+01 -0.3640451874E+01 + Total: -0.1210574803E+02 + + Hessian matrix: + -0.4232244780E+01 0.2634846931E-03 0.3023391353E-01 + 0.2634846931E-03 -0.4233051377E+01 -0.3161336085E-02 + 0.3023391353E-01 -0.3161336085E-02 -0.3640451874E+01 + Eigenvalues of Hessian: -0.4233982075E+01 -0.4232871317E+01 -0.3638894640E+01 + Eigenvectors(columns) of Hessian: + 0.9058600721E+00 -0.4205094459E+00 0.5088551480E-01 + -0.4208044853E+00 -0.9071359262E+00 -0.5291177376E-02 + -0.4838506866E-01 0.1661978654E-01 0.9986904765E+00 + Determinant of Hessian: -0.6521591050E+02 + Ellipticity of electron density: 0.000262 + eta index: -1.163535 + + ---------------- CP 164, Type (3,-3) ---------------- + Corresponding nucleus: 44(H ) + Position (Bohr): -2.467115550838 -7.488850237860 0.930533924457 + Position (Angstrom): -1.305541326168 -3.962928881741 0.492417346795 + Density of all electrons: 0.3902103146E+00 + Density of Alpha electrons: 0.1951051573E+00 + Density of Beta electrons: 0.1951051573E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.9157003988E-02 + G(r) in X,Y,Z: 0.2375113538E-02 0.3353358184E-02 0.3428532266E-02 + Hamiltonian kinetic energy K(r): 0.3156906960E+01 + Potential energy density V(r): -0.3166063964E+01 + Energy density E(r) or H(r): -0.3156906960E+01 + Laplacian of electron density: -0.1259099982E+02 + Electron localization function (ELF): 0.9997652783E+00 + Localized orbital locator (LOL): 0.9849250200E+00 + Local information entropy: 0.9276642693E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3902103146E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2864585539E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1681786975E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1261996041E+00 + Wavefunction value for orbital 1 : -0.7584535729E-05 + Average local ionization energy (ALIE): 0.3837830470E+00 + Delta-g (under promolecular approximation): 0.1196050337E+00 + Delta-g (under Hirshfeld partition): 0.2356532113E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5446481446E+02 + ESP from electrons: -0.3391165776E+02 + Total ESP: 0.2055315671E+02 a.u. ( 0.5592798E+03 eV, 0.1289731E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.3556183126E-15 -0.3469446952E-16 -0.2949029909E-16 + Norm of gradient is: 0.3585216426E-15 + + Components of Laplacian in x/y/z are: + -0.3952446128E+01 -0.4328497890E+01 -0.4310055807E+01 + Total: -0.1259099982E+02 + + Hessian matrix: + -0.3952446128E+01 -0.1548932023E+00 -0.1791577785E+00 + -0.1548932023E+00 -0.4328497890E+01 0.6439759228E-01 + -0.1791577785E+00 0.6439759228E-01 -0.4310055807E+01 + Eigenvalues of Hessian: -0.4384423636E+01 -0.4384056123E+01 -0.3822520065E+01 + Eigenvectors(columns) of Hessian: + 0.2413245412E+00 -0.4160535073E+00 -0.8767336796E+00 + -0.3663766659E+00 -0.8756372212E+00 0.3146865036E+00 + 0.8986270664E+00 -0.2452731863E+00 0.3637450475E+00 + Determinant of Hessian: -0.7347479607E+02 + Ellipticity of electron density: 0.000084 + eta index: -1.146998 + + ---------------- CP 165, Type (3,-3) ---------------- + Corresponding nucleus: 45(H ) + Position (Bohr): -6.625742660631 -3.630760618981 1.333006210846 + Position (Angstrom): -3.506192021314 -1.921315777809 0.705396508772 + Density of all electrons: 0.3939643426E+00 + Density of Alpha electrons: 0.1969821713E+00 + Density of Beta electrons: 0.1969821713E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7936042152E-02 + G(r) in X,Y,Z: 0.2233064682E-02 0.2604916673E-02 0.3098060797E-02 + Hamiltonian kinetic energy K(r): 0.3212406487E+01 + Potential energy density V(r): -0.3220342530E+01 + Energy density E(r) or H(r): -0.3212406487E+01 + Laplacian of electron density: -0.1281788178E+02 + Electron localization function (ELF): 0.9998291688E+00 + Localized orbital locator (LOL): 0.9871133253E+00 + Local information entropy: 0.9352222094E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3939643426E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2848653456E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5676949267E-06 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1329526594E+00 + Wavefunction value for orbital 1 : -0.3815596107E-04 + Average local ionization energy (ALIE): 0.3843203082E+00 + Delta-g (under promolecular approximation): 0.1141109346E+00 + Delta-g (under Hirshfeld partition): 0.2288811076E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5388461272E+02 + ESP from electrons: -0.3328619432E+02 + Total ESP: 0.2059841840E+02 a.u. ( 0.5605115E+03 eV, 0.1292571E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1419003803E-14 -0.7632783294E-16 -0.2411265632E-15 + Norm of gradient is: 0.1441367320E-14 + + Components of Laplacian in x/y/z are: + -0.3990816812E+01 -0.4420848915E+01 -0.4406216054E+01 + Total: -0.1281788178E+02 + + Hessian matrix: + -0.3990816812E+01 -0.1530282089E+00 -0.1667038697E+00 + -0.1530282089E+00 -0.4420848915E+01 0.5018098463E-01 + -0.1667038697E+00 0.5018098463E-01 -0.4406216054E+01 + Eigenvalues of Hessian: -0.4470909231E+01 -0.4463064444E+01 -0.3883908106E+01 + Eigenvectors(columns) of Hessian: + 0.3955357564E+00 0.1613263864E+00 0.9041710361E+00 + 0.8424919568E+00 -0.4557429078E+00 -0.2872380629E+00 + 0.3657304584E+00 0.8753697499E+00 -0.3161787987E+00 + Determinant of Hessian: -0.7749933154E+02 + Ellipticity of electron density: 0.001758 + eta index: -1.151137 + + ---------------- CP 166, Type (3,-3) ---------------- + Corresponding nucleus: 46(H ) + Position (Bohr): -4.828751062859 -4.235853262306 -1.337165987645 + Position (Angstrom): -2.555265019589 -2.241517015141 -0.707597767856 + Density of all electrons: 0.3925273345E+00 + Density of Alpha electrons: 0.1962636672E+00 + Density of Beta electrons: 0.1962636672E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.7816972612E-02 + G(r) in X,Y,Z: 0.2705038622E-02 0.2772577392E-02 0.2339356598E-02 + Hamiltonian kinetic energy K(r): 0.3176429619E+01 + Potential energy density V(r): -0.3184246592E+01 + Energy density E(r) or H(r): -0.3176429619E+01 + Laplacian of electron density: -0.1267445059E+02 + Electron localization function (ELF): 0.9998322183E+00 + Localized orbital locator (LOL): 0.9872276502E+00 + Local information entropy: 0.9323306359E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3925273345E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2844731166E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1773268635E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1537256391E+00 + Wavefunction value for orbital 1 : 0.2741430712E-04 + Average local ionization energy (ALIE): 0.3822972502E+00 + Delta-g (under promolecular approximation): 0.1168656154E+00 + Delta-g (under Hirshfeld partition): 0.2365673299E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5638190935E+02 + ESP from electrons: -0.3590251152E+02 + Total ESP: 0.2047939783E+02 a.u. ( 0.5572728E+03 eV, 0.1285103E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1235990477E-15 -0.4753142324E-15 0.2081668171E-16 + Norm of gradient is: 0.4915624867E-15 + + Components of Laplacian in x/y/z are: + -0.4427976969E+01 -0.4427681439E+01 -0.3818792179E+01 + Total: -0.1267445059E+02 + + Hessian matrix: + -0.4427976969E+01 -0.3739127289E-02 0.5479130800E-02 + -0.3739127289E-02 -0.4427681439E+01 0.1269339273E-02 + 0.5479130800E-02 0.1269339273E-02 -0.3818792179E+01 + Eigenvalues of Hessian: -0.4431609383E+01 -0.4424100809E+01 -0.3818740395E+01 + Eigenvectors(columns) of Hessian: + -0.7230030790E+00 -0.6907864334E+00 0.8980601464E-02 + -0.6907996919E+00 0.7230433374E+00 0.2029270109E-02 + 0.7895156315E-02 0.4736628187E-02 0.9999576145E+00 + Determinant of Hessian: -0.7486979135E+02 + Ellipticity of electron density: 0.001697 + eta index: -1.160490 + + ---------------- CP 167, Type (3,-1) ---------------- + Position (Bohr): 0.224459902644 -0.066562477232 -0.500403302000 + Position (Angstrom): 0.118779065241 -0.035223346052 -0.264802023679 + Density of all electrons: 0.1398702843E+02 + Density of Alpha electrons: 0.6993514217E+01 + Density of Beta electrons: 0.6993514217E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1915336480E+03 + G(r) in X,Y,Z: 0.8598062424E+02 0.3822427012E+02 0.6732875368E+02 + Hamiltonian kinetic energy K(r): 0.3103897346E+03 + Potential energy density V(r): -0.5019233826E+03 + Energy density E(r) or H(r): -0.3103897346E+03 + Laplacian of electron density: -0.4754243463E+03 + Electron localization function (ELF): 0.5970346477E+00 + Localized orbital locator (LOL): 0.5489829731E+00 + Local information entropy: 0.1511344289E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1398702843E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655748586E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1560267740E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6848062408E+02 + Wavefunction value for orbital 1 : 0.1667574295E-04 + Average local ionization energy (ALIE): 0.6167134180E+01 + Delta-g (under promolecular approximation): 0.1413183951E-02 + Delta-g (under Hirshfeld partition): 0.2989406634E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777742052E+03 + ESP from electrons: -0.8003196228E+02 + Total ESP: 0.9774224289E+02 a.u. ( 0.2659702E+04 eV, 0.6133423E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.5329070518E-14 -0.7105427358E-14 -0.6217248938E-14 + Norm of gradient is: 0.1084159928E-13 + + Components of Laplacian in x/y/z are: + -0.3042233907E+01 -0.3361378264E+03 -0.1362442861E+03 + Total: -0.4754243463E+03 + + Hessian matrix: + -0.3042233907E+01 -0.2919314818E+03 -0.8228629935E+02 + -0.2919314818E+03 -0.3361378264E+03 0.2279205239E+03 + -0.8228629935E+02 0.2279205239E+03 -0.1362442861E+03 + Eigenvalues of Hessian: -0.5686246805E+03 -0.1676062770E+03 0.2608066111E+03 + Eigenvectors(columns) of Hessian: + 0.3821501296E+00 -0.5771793557E+00 -0.7216822499E+00 + 0.8454956912E+00 -0.9680475619E-01 0.5251341498E+00 + -0.3729588645E+00 -0.8108593161E+00 0.4510087082E+00 + Determinant of Hessian: 0.2485619120E+08 + Ellipticity of electron density: 2.392622 + eta index: 2.180254 + + ---------------- CP 168, Type (3,-1) ---------------- + Position (Bohr): 0.225168910856 0.130039348793 -0.297888669201 + Position (Angstrom): 0.119154256229 0.068813859902 -0.157635895128 + Density of all electrons: 0.1395266277E+02 + Density of Alpha electrons: 0.6976331383E+01 + Density of Beta electrons: 0.6976331383E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1896451783E+03 + G(r) in X,Y,Z: 0.8360943734E+02 0.6600059567E+02 0.4003514527E+02 + Hamiltonian kinetic energy K(r): 0.3091870525E+03 + Potential energy density V(r): -0.4988322308E+03 + Energy density E(r) or H(r): -0.3091870525E+03 + Laplacian of electron density: -0.4781674969E+03 + Electron localization function (ELF): 0.5998264200E+00 + Localized orbital locator (LOL): 0.5504207914E+00 + Local information entropy: 0.1508874567E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1395266277E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1655073567E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5385592071E+01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9623271339E+02 + Wavefunction value for orbital 1 : 0.2342504937E-04 + Average local ionization energy (ALIE): 0.6182654688E+01 + Delta-g (under promolecular approximation): 0.1516310070E-02 + Delta-g (under Hirshfeld partition): 0.3135075416E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777773480E+03 + ESP from electrons: -0.8007141669E+02 + Total ESP: 0.9770593134E+02 a.u. ( 0.2658714E+04 eV, 0.6131145E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1065814104E-13 0.2664535259E-14 0.1065814104E-13 + Norm of gradient is: 0.1530658972E-13 + + Components of Laplacian in x/y/z are: + -0.8223209855E+01 -0.1463457972E+03 -0.3235984899E+03 + Total: -0.4781674969E+03 + + Hessian matrix: + -0.8223209855E+01 0.7781050815E+02 0.2913741021E+03 + 0.7781050815E+02 -0.1463457972E+03 0.2347052862E+03 + 0.2913741021E+03 0.2347052862E+03 -0.3235984899E+03 + Eigenvalues of Hessian: -0.5673459292E+03 -0.1703790655E+03 0.2595574978E+03 + Eigenvectors(columns) of Hessian: + 0.3805261948E+00 0.5868060620E+00 -0.7147436329E+00 + 0.3956555906E+00 -0.8018842003E+00 -0.4477034543E+00 + -0.8358567274E+00 -0.1124294223E+00 -0.5373110424E+00 + Determinant of Hessian: 0.2508983203E+08 + Ellipticity of electron density: 2.329904 + eta index: 2.185820 + + ---------------- CP 169, Type (3,-1) ---------------- + Position (Bohr): 0.562641751663 0.661833737238 -0.476378951474 + Position (Angstrom): 0.297737192882 0.350227331153 -0.252088884874 + Density of all electrons: 0.1379759410E+02 + Density of Alpha electrons: 0.6898797048E+01 + Density of Beta electrons: 0.6898797048E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1848356608E+03 + G(r) in X,Y,Z: 0.8042182810E+02 0.4157643862E+02 0.6283739408E+02 + Hamiltonian kinetic energy K(r): 0.3024086387E+03 + Potential energy density V(r): -0.4872442995E+03 + Energy density E(r) or H(r): -0.3024086387E+03 + Laplacian of electron density: -0.4702919118E+03 + Electron localization function (ELF): 0.6032112866E+00 + Localized orbital locator (LOL): 0.5521674230E+00 + Local information entropy: 0.1497692160E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1379759410E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652605982E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6392934260E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.3777518689E+02 + Wavefunction value for orbital 1 : 0.3339797859E-05 + Average local ionization energy (ALIE): 0.6267747327E+01 + Delta-g (under promolecular approximation): 0.2209182923E-02 + Delta-g (under Hirshfeld partition): 0.4330837988E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776848289E+03 + ESP from electrons: -0.8010717877E+02 + Total ESP: 0.9757765014E+02 a.u. ( 0.2655223E+04 eV, 0.6123095E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.7105427358E-14 0.1421085472E-13 0.8215650382E-14 + Norm of gradient is: 0.1788665427E-13 + + Components of Laplacian in x/y/z are: + -0.6352421601E+01 -0.3070249614E+03 -0.1569145288E+03 + Total: -0.4702919118E+03 + + Hessian matrix: + -0.6352421601E+01 -0.2892413309E+03 0.4306054285E+02 + -0.2892413309E+03 -0.3070249614E+03 -0.2351315162E+03 + 0.4306054285E+02 -0.2351315162E+03 -0.1569145288E+03 + Eigenvalues of Hessian: -0.5674608308E+03 -0.1435057942E+03 0.2406747133E+03 + Eigenvectors(columns) of Hessian: + 0.3882098277E+00 0.5709474814E+00 0.7234031401E+00 + 0.8166717518E+00 0.1505835687E+00 -0.5571102571E+00 + 0.4270133246E+00 -0.8070585866E+00 0.4078186586E+00 + Determinant of Hessian: 0.1959908468E+08 + Ellipticity of electron density: 2.954271 + eta index: 2.357792 + + ---------------- CP 170, Type (3,-3) ---------------- + Corresponding nucleus: 48(N ) + Position (Bohr): -1.286332428766 -2.222899246566 -3.995845016722 + Position (Angstrom): -0.680697806949 -1.176307623416 -2.114510121150 + Density of all electrons: 0.1834471755E+03 + Density of Alpha electrons: 0.9172358774E+02 + Density of Beta electrons: 0.9172358774E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1845421804E+02 + G(r) in X,Y,Z: 0.6278924863E+01 0.6275265894E+01 0.5900027280E+01 + Hamiltonian kinetic energy K(r): 0.1453087037E+06 + Potential energy density V(r): -0.1453271579E+06 + Energy density E(r) or H(r): -0.1453087037E+06 + Laplacian of electron density: -0.5811609980E+06 + Electron localization function (ELF): 0.9999988223E+00 + Localized orbital locator (LOL): 0.9989159791E+00 + Local information entropy: 0.2714979060E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1834471755E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931064387E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.4308847927E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9736233262E+04 + Wavefunction value for orbital 1 : 0.1341840483E-04 + Average local ionization energy (ALIE): 0.1318751713E+02 + Delta-g (under promolecular approximation): 0.7900391061E-01 + Delta-g (under Hirshfeld partition): 0.9893549505E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2883501074E+06 + ESP from electrons: -0.5723653649E+02 + Total ESP: 0.2882928709E+06 a.u. ( 0.7844848E+07 eV, 0.1809067E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1779248970E-10 -0.1958144757E-10 -0.2924682718E-10 + Norm of gradient is: 0.3943834022E-10 + + Components of Laplacian in x/y/z are: + -0.1937197080E+06 -0.1937198173E+06 -0.1937214727E+06 + Total: -0.5811609980E+06 + + Hessian matrix: + -0.1937197080E+06 0.2775266197E+00 0.1359027372E+00 + 0.2775266197E+00 -0.1937198173E+06 -0.2185660867E+01 + 0.1359027372E+00 -0.2185660867E+01 -0.1937214727E+06 + Eigenvalues of Hessian: -0.1937230042E+06 -0.1937197022E+06 -0.1937182916E+06 + Eigenvectors(columns) of Hessian: + 0.8161847583E-01 0.9908758450E+00 -0.1072542968E+00 + -0.5685239294E+00 -0.4210100135E-01 -0.8215887337E+00 + -0.8186079441E+00 0.1280334545E+00 0.5599004094E+00 + Determinant of Hessian: -0.7269852819E+16 + Ellipticity of electron density: 0.000017 + eta index: -1.000024 + + ---------------- CP 171, Type (3,-1) ---------------- + Position (Bohr): 0.219068147057 0.661056342030 -0.477446310896 + Position (Angstrom): 0.115925871057 0.349815951325 -0.252653707156 + Density of all electrons: 0.1384172372E+02 + Density of Alpha electrons: 0.6920861862E+01 + Density of Beta electrons: 0.6920861862E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1865064468E+03 + G(r) in X,Y,Z: 0.8078098278E+02 0.4202105015E+02 0.6370441389E+02 + Hamiltonian kinetic energy K(r): 0.3043716034E+03 + Potential energy density V(r): -0.4908780503E+03 + Energy density E(r) or H(r): -0.3043716034E+03 + Laplacian of electron density: -0.4714606265E+03 + Electron localization function (ELF): 0.6014499849E+00 + Localized orbital locator (LOL): 0.5512581034E+00 + Local information entropy: 0.1500880860E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1384172372E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1653059380E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.8396845196E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4443331054E+02 + Wavefunction value for orbital 1 : 0.7309984803E-06 + Average local ionization energy (ALIE): 0.6245797983E+01 + Delta-g (under promolecular approximation): 0.2129114833E-02 + Delta-g (under Hirshfeld partition): 0.4201495292E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1776637850E+03 + ESP from electrons: -0.8006087514E+02 + Total ESP: 0.9760290983E+02 a.u. ( 0.2655910E+04 eV, 0.6124680E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1421085472E-13 0.1421085472E-13 0.2842170943E-13 + Norm of gradient is: 0.3480934286E-13 + + Components of Laplacian in x/y/z are: + -0.8926004064E+01 -0.3062795977E+03 -0.1562550247E+03 + Total: -0.4714606265E+03 + + Hessian matrix: + -0.8926004064E+01 0.2891084572E+03 -0.3744812889E+02 + 0.2891084572E+03 -0.3062795977E+03 -0.2320713517E+03 + -0.3744812889E+02 -0.2320713517E+03 -0.1562550247E+03 + Eigenvalues of Hessian: -0.5668963705E+03 -0.1394496493E+03 0.2348853934E+03 + Eigenvectors(columns) of Hessian: + -0.3938540272E+00 -0.5648607594E+00 0.7251284905E+00 + 0.8151446644E+00 0.1499098685E+00 0.5595231966E+00 + 0.4247566144E+00 -0.8114550843E+00 -0.4014006287E+00 + Determinant of Hessian: 0.1856851246E+08 + Ellipticity of electron density: 3.065241 + eta index: 2.413502 + + ---------------- CP 172, Type (3,-1) ---------------- + Position (Bohr): 0.311815232426 0.257624258656 -0.713457003040 + Position (Angstrom): 0.165005515012 0.136328886657 -0.377545186968 + Density of all electrons: 0.1693193468E+01 + Density of Alpha electrons: 0.8465967339E+00 + Density of Beta electrons: 0.8465967339E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4302399858E+03 + G(r) in X,Y,Z: 0.1833683405E+03 0.1220186712E+03 0.1248529740E+03 + Hamiltonian kinetic energy K(r): 0.1095968517E+03 + Potential energy density V(r): -0.5398368375E+03 + Energy density E(r) or H(r): -0.1095968517E+03 + Laplacian of electron density: 0.1282572536E+04 + Electron localization function (ELF): 0.2576077972E-03 + Localized orbital locator (LOL): 0.1579862983E-01 + Local information entropy: 0.3124913997E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693193468E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6368483253E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1695894763E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1244477985E+03 + Wavefunction value for orbital 1 : -0.9640651184E-05 + Average local ionization energy (ALIE): 0.4172047833E+01 + Delta-g (under promolecular approximation): 0.1283978047E-02 + Delta-g (under Hirshfeld partition): 0.7148747201E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6271230932E+03 + ESP from electrons: -0.8256171904E+02 + Total ESP: 0.5445613742E+03 a.u. ( 0.1481827E+05 eV, 0.3417177E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.3375077995E-13 -0.1509903313E-13 -0.3375077995E-13 + Norm of gradient is: 0.5006207243E-13 + + Components of Laplacian in x/y/z are: + 0.9968208483E+03 0.1209485376E+03 0.1648031502E+03 + Total: 0.1282572536E+04 + + Hessian matrix: + 0.9968208483E+03 0.7091286448E+03 0.7758294373E+03 + 0.7091286448E+03 0.1209485376E+03 0.4908146379E+03 + 0.7758294373E+03 0.4908146379E+03 0.1648031502E+03 + Eigenvalues of Hessian: -0.3509081199E+03 -0.2485112654E+03 0.1881991921E+04 + Eigenvectors(columns) of Hessian: + 0.1033629455E+00 0.6358283822E+00 -0.7648780098E+00 + 0.6382068993E+00 -0.6322194700E+00 -0.4393068353E+00 + -0.7628945243E+00 -0.4427423745E+00 -0.4711381269E+00 + Determinant of Hessian: 0.1641183920E+09 + Ellipticity of electron density: 0.412041 + eta index: 0.186456 + + ---------------- CP 173, Type (3,-3) ---------------- + Corresponding nucleus: 49(N ) + Position (Bohr): -1.072987021410 -3.512244271413 -5.759128123289 + Position (Angstrom): -0.567800279325 -1.858599627557 -3.047599357515 + Density of all electrons: 0.1831418343E+03 + Density of Alpha electrons: 0.9157091714E+02 + Density of Beta electrons: 0.9157091714E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1934364058E+02 + G(r) in X,Y,Z: 0.6355900121E+01 0.6464867850E+01 0.6522872613E+01 + Hamiltonian kinetic energy K(r): 0.1450210723E+06 + Potential energy density V(r): -0.1450404159E+06 + Energy density E(r) or H(r): -0.1450210723E+06 + Laplacian of electron density: -0.5800069145E+06 + Electron localization function (ELF): 0.9999986989E+00 + Localized orbital locator (LOL): 0.9988606375E+00 + Local information entropy: 0.2721513950E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831418343E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931804323E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1746902658E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6757336152E+04 + Wavefunction value for orbital 1 : -0.1050149075E-04 + Average local ionization energy (ALIE): 0.1333834851E+02 + Delta-g (under promolecular approximation): 0.7935355275E-01 + Delta-g (under Hirshfeld partition): 0.9920119983E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4579339859E+07 + ESP from electrons: -0.5330738999E+02 + Total ESP: 0.4579286552E+07 a.u. ( 0.1246087E+09 eV, 0.2873548E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.1111688519E-10 -0.4775624340E-11 0.5165473604E-10 + Norm of gradient is: 0.5305283668E-10 + + Components of Laplacian in x/y/z are: + -0.1933352568E+06 -0.1933356016E+06 -0.1933360561E+06 + Total: -0.5800069145E+06 + + Hessian matrix: + -0.1933352568E+06 0.1253997778E+00 0.1831165573E+00 + 0.1253997778E+00 -0.1933356016E+06 -0.7221014291E+00 + 0.1831165573E+00 -0.7221014291E+00 -0.1933360561E+06 + Eigenvalues of Hessian: -0.1933366219E+06 -0.1933352211E+06 -0.1933350715E+06 + Eigenvectors(columns) of Hessian: + -0.1603857510E+00 0.9859279591E+00 -0.4714308373E-01 + 0.5832636692E+00 0.1331967087E+00 0.8012877941E+00 + 0.7962913431E+00 0.1010182966E+00 -0.5964188132E+00 + Determinant of Hessian: -0.7226628822E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000008 + + ---------------- CP 174, Type (3,-3) ---------------- + Corresponding nucleus: 50(N ) + Position (Bohr): -0.938250260358 -4.799131588860 -7.485938401666 + Position (Angstrom): -0.496500655905 -2.539591068950 -3.961388004385 + Density of all electrons: 0.1840133611E+03 + Density of Alpha electrons: 0.9200668053E+02 + Density of Beta electrons: 0.9200668053E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1770235444E+02 + G(r) in X,Y,Z: 0.5766832228E+01 0.6005947947E+01 0.5929574264E+01 + Hamiltonian kinetic energy K(r): 0.1458193480E+06 + Potential energy density V(r): -0.1458370503E+06 + Energy density E(r) or H(r): -0.1458193480E+06 + Laplacian of electron density: -0.5832065824E+06 + Electron localization function (ELF): 0.9999989274E+00 + Localized orbital locator (LOL): 0.9989654203E+00 + Local information entropy: 0.2702812891E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1840133611E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930957653E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6838480059E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.5190389151E+04 + Wavefunction value for orbital 1 : -0.6058188700E-05 + Average local ionization energy (ALIE): 0.1316358095E+02 + Delta-g (under promolecular approximation): 0.8607760421E-01 + Delta-g (under Hirshfeld partition): 0.1072328476E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2471046745E+06 + ESP from electrons: -0.4761072298E+02 + Total ESP: 0.2470570638E+06 a.u. ( 0.6722765E+07 eV, 0.1550308E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.4732325642E-11 0.5994738039E-10 0.7305098193E-10 + Norm of gradient is: 0.9461780637E-10 + + Components of Laplacian in x/y/z are: + -0.1944027449E+06 -0.1944017632E+06 -0.1944020744E+06 + Total: -0.5832065824E+06 + + Hessian matrix: + -0.1944027449E+06 0.7376684737E-01 -0.2463423432E+00 + 0.7376684737E-01 -0.1944017632E+06 -0.6788120400E+00 + -0.2463423432E+00 -0.6788120400E+00 -0.1944020744E+06 + Eigenvalues of Hessian: -0.1944028600E+06 -0.1944025291E+06 -0.1944011933E+06 + Eigenvectors(columns) of Hessian: + -0.8526055836E+00 -0.5045029443E+00 0.1361634975E+00 + -0.2323280876E+00 0.5993758943E+00 0.7660105724E+00 + -0.4680677072E+00 0.6214702862E+00 -0.6282414384E+00 + Determinant of Hessian: -0.7346889146E+16 + Ellipticity of electron density: 0.000002 + eta index: -1.000009 + + ---------------- CP 175, Type (3,-3) ---------------- + Corresponding nucleus: 51(N ) + Position (Bohr): -1.578672799493 3.330854865566 -3.411697848508 + Position (Angstrom): -0.835397668964 1.762612487683 -1.805392751917 + Density of all electrons: 0.1838811347E+03 + Density of Alpha electrons: 0.9194056736E+02 + Density of Beta electrons: 0.9194056736E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1802508232E+02 + G(r) in X,Y,Z: 0.6434988022E+01 0.5653877063E+01 0.5936217230E+01 + Hamiltonian kinetic energy K(r): 0.1457055759E+06 + Potential energy density V(r): -0.1457236010E+06 + Energy density E(r) or H(r): -0.1457055759E+06 + Laplacian of electron density: -0.5827502032E+06 + Electron localization function (ELF): 0.9999988853E+00 + Localized orbital locator (LOL): 0.9989453175E+00 + Local information entropy: 0.2705659820E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1838811347E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930981685E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1548460432E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9233029142E+04 + Wavefunction value for orbital 1 : 0.1584995897E-04 + Average local ionization energy (ALIE): 0.1321453742E+02 + Delta-g (under promolecular approximation): 0.8087321132E-01 + Delta-g (under Hirshfeld partition): 0.1022736601E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2533536885E+06 + ESP from electrons: -0.5626286821E+02 + Total ESP: 0.2532974256E+06 a.u. ( 0.6892573E+07 eV, 0.1589467E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1301148078E-10 0.1460520593E-10 -0.3636579926E-10 + Norm of gradient is: 0.4129263891E-10 + + Components of Laplacian in x/y/z are: + -0.1942482891E+06 -0.1942516082E+06 -0.1942503059E+06 + Total: -0.5827502032E+06 + + Hessian matrix: + -0.1942482891E+06 -0.1804830856E-01 -0.3110773373E+00 + -0.1804830856E-01 -0.1942516082E+06 -0.9962929027E-02 + -0.3110773373E+00 -0.9962929027E-02 -0.1942503059E+06 + Eigenvalues of Hessian: -0.1942516084E+06 -0.1942503527E+06 -0.1942482421E+06 + Eigenvectors(columns) of Hessian: + 0.6294835356E-02 0.1489685373E+00 0.9888219000E+00 + 0.9999383026E+00 -0.9988139558E-02 -0.4860863661E-02 + 0.9152375385E-02 0.9887914906E+00 -0.1490222201E+00 + Determinant of Hessian: -0.7329655057E+16 + Ellipticity of electron density: 0.000006 + eta index: -1.000017 + + ---------------- CP 176, Type (3,-3) ---------------- + Corresponding nucleus: 52(N ) + Position (Bohr): -1.368161265770 5.307862734802 -2.494626810937 + Position (Angstrom): -0.723999762686 2.808799997859 -1.320099658056 + Density of all electrons: 0.1831161048E+03 + Density of Alpha electrons: 0.9155805242E+02 + Density of Beta electrons: 0.9155805242E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1948259000E+02 + G(r) in X,Y,Z: 0.6337121232E+01 0.6574416022E+01 0.6571052748E+01 + Hamiltonian kinetic energy K(r): 0.1449998550E+06 + Potential energy density V(r): -0.1450193376E+06 + Energy density E(r) or H(r): -0.1449998550E+06 + Laplacian of electron density: -0.5799214897E+06 + Electron localization function (ELF): 0.9999986795E+00 + Localized orbital locator (LOL): 0.9988521942E+00 + Local information entropy: 0.2722063767E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831161048E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931821298E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3278064363E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.7662931271E+04 + Wavefunction value for orbital 1 : 0.2334055477E-04 + Average local ionization energy (ALIE): 0.1338311063E+02 + Delta-g (under promolecular approximation): 0.8212424721E-01 + Delta-g (under Hirshfeld partition): 0.1066470478E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.8738312182E+07 + ESP from electrons: -0.5546532319E+02 + Total ESP: 0.8738256716E+07 a.u. ( 0.2377801E+09 eV, 0.5483343E+10 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1849959075E-10 0.8110601080E-10 -0.2906969110E-10 + Norm of gradient is: 0.8812188596E-10 + + Components of Laplacian in x/y/z are: + -0.1933070196E+06 -0.1933079411E+06 -0.1933065289E+06 + Total: -0.5799214897E+06 + + Hessian matrix: + -0.1933070196E+06 -0.2718674062E+00 0.1751871514E+00 + -0.2718674062E+00 -0.1933079411E+06 -0.9649131427E+00 + 0.1751871514E+00 -0.9649131427E+00 -0.1933065289E+06 + Eigenvalues of Hessian: -0.1933084497E+06 -0.1933070753E+06 -0.1933059647E+06 + Eigenvectors(columns) of Hessian: + -0.1159443566E+00 -0.9590772681E+00 0.2583170531E+00 + -0.8917610543E+00 -0.1401289479E-01 -0.4522895763E+00 + -0.4374004210E+00 0.2827975116E+00 0.8536430397E+00 + Determinant of Hessian: -0.7223436225E+16 + Ellipticity of electron density: 0.000007 + eta index: -1.000013 + + ---------------- CP 177, Type (3,-3) ---------------- + Corresponding nucleus: 53(N ) + Position (Bohr): -1.157836521880 7.265781020384 -1.554497084918 + Position (Angstrom): -0.612700701330 3.844885735399 -0.822604431754 + Density of all electrons: 0.1841038962E+03 + Density of Alpha electrons: 0.9205194810E+02 + Density of Beta electrons: 0.9205194810E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1769285995E+02 + G(r) in X,Y,Z: 0.6383788538E+01 0.5876096241E+01 0.5432975167E+01 + Hamiltonian kinetic energy K(r): 0.1459062169E+06 + Potential energy density V(r): -0.1459239097E+06 + Energy density E(r) or H(r): -0.1459062169E+06 + Laplacian of electron density: -0.5835540961E+06 + Electron localization function (ELF): 0.9999989303E+00 + Localized orbital locator (LOL): 0.9989668210E+00 + Local information entropy: 0.2700861618E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1841038962E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1930962822E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3387761901E-02 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.6175331138E+04 + Wavefunction value for orbital 1 : 0.6918297030E-05 + Average local ionization energy (ALIE): 0.1321397090E+02 + Delta-g (under promolecular approximation): 0.8231134819E-01 + Delta-g (under Hirshfeld partition): 0.1031913173E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.2474759369E+06 + ESP from electrons: -0.5146356740E+02 + Total ESP: 0.2474244733E+06 a.u. ( 0.6732762E+07 eV, 0.1552613E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1287625562E-10 -0.3180533614E-10 0.1030997510E-10 + Norm of gradient is: 0.3582838194E-10 + + Components of Laplacian in x/y/z are: + -0.1945160377E+06 -0.1945180676E+06 -0.1945199908E+06 + Total: -0.5835540961E+06 + + Hessian matrix: + -0.1945160377E+06 -0.4040190513E-01 -0.1129348010E+01 + -0.4040190513E-01 -0.1945180676E+06 -0.3201652736E+00 + -0.1129348010E+01 -0.3201652736E+00 -0.1945199908E+06 + Eigenvalues of Hessian: -0.1945203358E+06 -0.1945180233E+06 -0.1945157370E+06 + Eigenvectors(columns) of Hessian: + 0.2528640663E+00 0.5389093841E-01 0.9659997571E+00 + 0.1396425188E+00 -0.9900258093E+00 0.1867789784E-01 + 0.9573712607E+00 0.1301716700E+00 -0.2578674183E+00 + Determinant of Hessian: -0.7360030282E+16 + Ellipticity of electron density: 0.000012 + eta index: -1.000024 + + ---------------- CP 178, Type (3,-3) ---------------- + Corresponding nucleus: 54(O ) + Position (Bohr): 1.773502027580 -0.558208653896 4.002065444445 + Position (Angstrom): 0.938496856486 -0.295391298570 2.117801829743 + Density of all electrons: 0.2784567581E+03 + Density of Alpha electrons: 0.1392283790E+03 + Density of Beta electrons: 0.1392283790E+03 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.5105221913E+02 + G(r) in X,Y,Z: 0.1689737477E+02 0.1638318261E+02 0.1777166175E+02 + Hamiltonian kinetic energy K(r): 0.2902455444E+06 + Potential energy density V(r): -0.2902965966E+06 + Energy density E(r) or H(r): -0.2902455444E+06 + Laplacian of electron density: -0.1160777969E+07 + Electron localization function (ELF): 0.9999977577E+00 + Localized orbital locator (LOL): 0.9985047978E+00 + Local information entropy: -0.8940796895E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.2784567581E+03 + Sign(lambda2)*rho with promolecular approximation: -0.2923203579E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3371433609E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.2093235152E+05 + Wavefunction value for orbital 1 : 0.2330947330E-03 + Average local ionization energy (ALIE): 0.1763360593E+02 + Delta-g (under promolecular approximation): 0.5053689087E-01 + Delta-g (under Hirshfeld partition): 0.7682589047E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.4488814482E+06 + ESP from electrons: -0.5907560805E+02 + Total ESP: 0.4488223726E+06 a.u. ( 0.1221308E+08 eV, 0.2816405E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1116962078E-10 0.1101341240E-12 -0.6181477552E-10 + Norm of gradient is: 0.6281591383E-10 + + Components of Laplacian in x/y/z are: + -0.3869266273E+06 -0.3869282084E+06 -0.3869231330E+06 + Total: -0.1160777969E+07 + + Hessian matrix: + -0.3869266273E+06 -0.5533222705E+01 0.1018846715E+02 + -0.5533222705E+01 -0.3869282084E+06 0.1198217633E+01 + 0.1018846715E+02 0.1198217633E+01 -0.3869231330E+06 + Eigenvalues of Hessian: -0.3869378863E+06 -0.3869260788E+06 -0.3869140036E+06 + Eigenvectors(columns) of Hessian: + 0.7079779168E+00 -0.2325269330E+00 -0.6668571772E+00 + 0.4700374925E+00 0.8598766533E+00 0.1991906039E+00 + -0.5270977375E+00 0.4544704242E+00 -0.7180700583E+00 + Determinant of Hessian: -0.5792735591E+17 + Ellipticity of electron density: 0.000031 + eta index: -1.000062 + + ---------------- CP 179, Type (3,-3) ---------------- + Corresponding nucleus: 55(H ) + Position (Bohr): 0.434440487854 -0.230081065370 5.060222956727 + Position (Angstrom): 0.229896005666 -0.121753656454 2.677754670788 + Density of all electrons: 0.3545360445E+00 + Density of Alpha electrons: 0.1772680222E+00 + Density of Beta electrons: 0.1772680222E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3831963101E-01 + G(r) in X,Y,Z: 0.1373023435E-01 0.1096370446E-01 0.1362569221E-01 + Hamiltonian kinetic energy K(r): 0.2486499806E+01 + Potential energy density V(r): -0.2524819437E+01 + Energy density E(r) or H(r): -0.2486499806E+01 + Laplacian of electron density: -0.9792720698E+01 + Electron localization function (ELF): 0.9943815416E+00 + Localized orbital locator (LOL): 0.9301043101E+00 + Local information entropy: 0.8551699864E-02 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.3545360445E+00 + Sign(lambda2)*rho with promolecular approximation: -0.2697080779E+00 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5895316602E-05 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.1532794599E+00 + Wavefunction value for orbital 1 : -0.5065035518E-04 + Average local ionization energy (ALIE): 0.5766152881E+00 + Delta-g (under promolecular approximation): 0.2588505928E+00 + Delta-g (under Hirshfeld partition): 0.4482185567E+00 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.5408618004E+02 + ESP from electrons: -0.4061254134E+02 + Total ESP: 0.1347363870E+02 a.u. ( 0.3666364E+03 eV, 0.8454843E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.2081668171E-15 0.1006139616E-15 -0.1122366089E-14 + Norm of gradient is: 0.1145932908E-14 + + Components of Laplacian in x/y/z are: + -0.2858513397E+01 -0.3740649302E+01 -0.3193558000E+01 + Total: -0.9792720698E+01 + + Hessian matrix: + -0.2858513397E+01 -0.2003265769E+00 -0.7228644560E+00 + -0.2003265769E+00 -0.3740649302E+01 0.1565812063E+00 + -0.7228644560E+00 0.1565812063E+00 -0.3193558000E+01 + Eigenvalues of Hessian: -0.3784011067E+01 -0.3767799683E+01 -0.2240909948E+01 + Eigenvectors(columns) of Hessian: + -0.2083004603E+00 0.6005288398E+00 -0.7719948386E+00 + -0.9780551839E+00 -0.1243791730E+00 0.1671462788E+00 + 0.4356081363E-02 0.7898702006E+00 0.6132585839E+00 + Determinant of Hessian: -0.3194953986E+02 + Ellipticity of electron density: 0.004303 + eta index: -1.688605 + + ---------------- CP 180, Type (3,-1) ---------------- + Position (Bohr): 0.560365132111 0.486248497503 -0.302295009507 + Position (Angstrom): 0.296532457698 0.257311623714 -0.159967630001 + Density of all electrons: 0.1382719404E+02 + Density of Alpha electrons: 0.6913597020E+01 + Density of Beta electrons: 0.6913597020E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1871605625E+03 + G(r) in X,Y,Z: 0.8383599119E+02 0.6298780164E+02 0.4033676966E+02 + Hamiltonian kinetic energy K(r): 0.3038341967E+03 + Potential energy density V(r): -0.4909947592E+03 + Energy density E(r) or H(r): -0.3038341967E+03 + Laplacian of electron density: -0.4666945371E+03 + Electron localization function (ELF): 0.5989296766E+00 + Localized orbital locator (LOL): 0.5499586825E+00 + Local information entropy: 0.1499831544E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1382719404E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1652955733E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5787897469E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.4635677344E+02 + Wavefunction value for orbital 1 : 0.5704263685E-05 + Average local ionization energy (ALIE): 0.6254254482E+01 + Delta-g (under promolecular approximation): 0.2052465674E-02 + Delta-g (under Hirshfeld partition): 0.4050566482E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1777164183E+03 + ESP from electrons: -0.8012331730E+02 + Total ESP: 0.9759310100E+02 a.u. ( 0.2655643E+04 eV, 0.6124065E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2842170943E-13 0.1776356839E-14 0.1953992523E-13 + Norm of gradient is: 0.3453632419E-13 + + Components of Laplacian in x/y/z are: + 0.8156665577E+01 -0.1574261907E+03 -0.3174250119E+03 + Total: -0.4666945371E+03 + + Hessian matrix: + 0.8156665577E+01 0.4604748819E+02 -0.2900632976E+03 + 0.4604748819E+02 -0.1574261907E+03 -0.2275403236E+03 + -0.2900632976E+03 -0.2275403236E+03 -0.3174250119E+03 + Eigenvalues of Hessian: -0.5667007176E+03 -0.1443178130E+03 0.2443239935E+03 + Eigenvectors(columns) of Hessian: + 0.3829900063E+00 0.5491595710E+00 0.7427936595E+00 + 0.4155741350E+00 -0.8205676912E+00 0.3923860375E+00 + 0.8249950263E+00 0.1584059016E+00 -0.5424857389E+00 + Determinant of Hessian: 0.1998203981E+08 + Ellipticity of electron density: 2.926755 + eta index: 2.319464 diff --git a/tests/files/io/multiwfn/cp_fake_type.txt b/tests/files/io/multiwfn/cp_fake_type.txt new file mode 100644 index 00000000000..a0574c17724 --- /dev/null +++ b/tests/files/io/multiwfn/cp_fake_type.txt @@ -0,0 +1,55 @@ + ---------------- CP 102, Type (3,-5) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_atom.txt b/tests/files/io/multiwfn/cp_just_atom.txt new file mode 100644 index 00000000000..aa1061778e8 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_atom.txt @@ -0,0 +1,55 @@ + ---------------- CP 102, Type (3,-3) ---------------- + Corresponding nucleus: 2(N ) + Position (Bohr): 3.072891289746 -3.513962153098 -0.766099727105 + Position (Angstrom): 1.626104042116 -1.859508691395 -0.405402516863 + Density of all electrons: 0.1831401128E+03 + Density of Alpha electrons: 0.9157005641E+02 + Density of Beta electrons: 0.9157005641E+02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1863933766E+02 + G(r) in X,Y,Z: 0.5822373431E+01 0.7141253501E+01 0.5675710730E+01 + Hamiltonian kinetic energy K(r): 0.1450304368E+06 + Potential energy density V(r): -0.1450490761E+06 + Energy density E(r) or H(r): -0.1450304368E+06 + Laplacian of electron density: -0.5800471897E+06 + Electron localization function (ELF): 0.9999987919E+00 + Localized orbital locator (LOL): 0.9989020590E+00 + Local information entropy: 0.2721550740E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1831401128E+03 + Sign(lambda2)*rho with promolecular approximation: -0.1931252151E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.6463021143E-03 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9757704977E+04 + Wavefunction value for orbital 1 : -0.7251516352E-05 + Average local ionization energy (ALIE): 0.1328212396E+02 + Delta-g (under promolecular approximation): 0.5569738322E-01 + Delta-g (under Hirshfeld partition): 0.7460501777E-01 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3742695179E+06 + ESP from electrons: -0.5919882193E+02 + Total ESP: 0.3742103191E+06 a.u. ( 0.1018278E+08 eV, 0.2348207E+09 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2600231142E-10 0.3838662721E-10 0.7491784970E-12 + Norm of gradient is: 0.4637040668E-10 + + Components of Laplacian in x/y/z are: + -0.1933505160E+06 -0.1933452451E+06 -0.1933514286E+06 + Total: -0.5800471897E+06 + + Hessian matrix: + -0.1933505160E+06 -0.2496794974E+01 -0.2158415776E+00 + -0.2496794974E+01 -0.1933452451E+06 0.1288918268E+01 + -0.2158415776E+00 0.1288918268E+01 -0.1933514286E+06 + Eigenvalues of Hessian: -0.1933518613E+06 -0.1933512990E+06 -0.1933440294E+06 + Eigenvectors(columns) of Hessian: + -0.5223836619E+00 -0.7735005231E+00 0.3589042358E+00 + -0.3487275971E+00 -0.1902999972E+00 -0.9177009176E+00 + 0.7781416149E+00 -0.6045517776E+00 -0.1703313694E+00 + Determinant of Hessian: -0.7228134356E+16 + Ellipticity of electron density: 0.000003 + eta index: -1.000041 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_bond.txt b/tests/files/io/multiwfn/cp_just_bond.txt new file mode 100644 index 00000000000..89a2428fd31 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_bond.txt @@ -0,0 +1,54 @@ + ---------------- CP 121, Type (3,-1) ---------------- + Position (Bohr): 0.315767835799 0.355389338165 -0.715137139163 + Position (Angstrom): 0.167097142641 0.188063938755 -0.378434276715 + Density of all electrons: 0.1693343521E+01 + Density of Alpha electrons: 0.8466717604E+00 + Density of Beta electrons: 0.8466717604E+00 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.4264263555E+03 + G(r) in X,Y,Z: 0.1741616821E+03 0.1281501299E+03 0.1241145436E+03 + Hamiltonian kinetic energy K(r): 0.1067023631E+03 + Potential energy density V(r): -0.5331287186E+03 + Energy density E(r) or H(r): -0.1067023631E+03 + Laplacian of electron density: 0.1278895970E+04 + Electron localization function (ELF): 0.2623123334E-03 + Localized orbital locator (LOL): 0.1593998539E-01 + Local information entropy: 0.3125136562E-01 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1693343521E+01 + Sign(lambda2)*rho with promolecular approximation: -0.6288337028E+03 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.3013757522E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.1185125532E+03 + Wavefunction value for orbital 1 : -0.2142158210E-05 + Average local ionization energy (ALIE): 0.4173721999E+01 + Delta-g (under promolecular approximation): 0.1406548612E-02 + Delta-g (under Hirshfeld partition): 0.7388355504E-04 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.6243971744E+03 + ESP from electrons: -0.8256878509E+02 + Total ESP: 0.5418283893E+03 a.u. ( 0.1474390E+05 eV, 0.3400027E+06 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.4840572387E-13 0.4996003611E-13 -0.2953193246E-13 + Norm of gradient is: 0.7557284133E-13 + + Components of Laplacian in x/y/z are: + 0.8738298341E+03 0.2165611888E+03 0.1885049468E+03 + Total: 0.1278895970E+04 + + Hessian matrix: + 0.8738298341E+03 -0.7082462051E+03 0.7072524436E+03 + -0.7082462051E+03 0.2165611888E+03 -0.5534820281E+03 + 0.7072524436E+03 -0.5534820281E+03 0.1885049468E+03 + Eigenvalues of Hessian: -0.3515734499E+03 -0.1871410706E+03 0.1817610490E+04 + Eigenvectors(columns) of Hessian: + -0.3724879395E-01 0.6850332857E+00 -0.7275588807E+00 + 0.6731150919E+00 0.5553204630E+00 0.4884007129E+00 + 0.7385990796E+00 -0.4715385253E+00 -0.4817912606E+00 + Determinant of Hessian: 0.1195875589E+09 + Ellipticity of electron density: 0.878655 + eta index: 0.193426 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_cage.txt b/tests/files/io/multiwfn/cp_just_cage.txt new file mode 100644 index 00000000000..abb60a62f21 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_cage.txt @@ -0,0 +1,54 @@ + ---------------- CP 56, Type (3,+3) ---------------- + Position (Bohr): -2.178501674268 -0.048324793892 -4.804865503229 + Position (Angstrom): -1.152813439937 -0.025572379649 -2.542625325763 + Density of all electrons: 0.4282132497E-02 + Density of Alpha electrons: 0.2141066249E-02 + Density of Beta electrons: 0.2141066249E-02 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.3146154603E-02 + G(r) in X,Y,Z: 0.9552446538E-03 0.1082585659E-02 0.1108324290E-02 + Hamiltonian kinetic energy K(r): -0.8116557149E-03 + Potential energy density V(r): -0.2334498888E-02 + Energy density E(r) or H(r): 0.8116557149E-03 + Laplacian of electron density: 0.1583124127E-01 + Electron localization function (ELF): 0.1044228252E-01 + Localized orbital locator (LOL): 0.9342421898E-01 + Local information entropy: 0.2755492358E-03 + Reduced density gradient (RDG): 0.1816686323E-14 + Reduced density gradient with promolecular approximation: 0.3850875959E+00 + Sign(lambda2)*rho: 0.4282132497E-02 + Sign(lambda2)*rho with promolecular approximation: 0.9729448932E-02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1465831663E-04 + Source function, ref.: 0.00000 0.00000 0.00000 : -0.2387866153E-03 + Wavefunction value for orbital 1 : -0.2116718623E-04 + Average local ionization energy (ALIE): 0.3643937739E+00 + Delta-g (under promolecular approximation): 0.9554926325E-02 + Delta-g (under Hirshfeld partition): 0.6982753269E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.3745832468E+02 + ESP from electrons: -0.3085754711E+02 + Total ESP: 0.6600777578E+01 a.u. ( 0.1796163E+03 eV, 0.4142054E+04 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.5312590645E-17 -0.4391018799E-17 0.3903127821E-17 + Norm of gradient is: 0.7920799975E-17 + + Components of Laplacian in x/y/z are: + 0.4471958847E-02 0.5731755672E-02 0.5627526752E-02 + Total: 0.1583124127E-01 + + Hessian matrix: + 0.4471958847E-02 -0.1966785588E-02 -0.1120488293E-02 + -0.1966785588E-02 0.5731755672E-02 0.4640517907E-02 + -0.1120488293E-02 0.4640517907E-02 0.5627526752E-02 + Eigenvalues of Hessian: 0.9257158464E-03 0.3854673326E-02 0.1105085210E-01 + Eigenvectors(columns) of Hessian: + 0.1892975980E+00 0.9294094712E+00 -0.3168034946E+00 + 0.7210424799E+00 0.8743604149E-01 0.6873519337E+00 + -0.6665314408E+00 0.3585428475E+00 0.6535922773E+00 + Determinant of Hessian: 0.3943311116E-07 + Ellipticity of electron density: -0.759846 + eta index: 0.083769 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_just_ring.txt b/tests/files/io/multiwfn/cp_just_ring.txt new file mode 100644 index 00000000000..8c63150e6e2 --- /dev/null +++ b/tests/files/io/multiwfn/cp_just_ring.txt @@ -0,0 +1,54 @@ + ---------------- CP 123, Type (3,+1) ---------------- + Position (Bohr): 0.656899560362 -0.052424716112 -0.667625348577 + Position (Angstrom): 0.347616277196 -0.027741965055 -0.353292119888 + Density of all electrons: 0.1246067255E+02 + Density of Alpha electrons: 0.6230336274E+01 + Density of Beta electrons: 0.6230336274E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.2259280457E+03 + G(r) in X,Y,Z: 0.7834000780E+02 0.4376910127E+02 0.1038189366E+03 + Hamiltonian kinetic energy K(r): 0.2517964913E+03 + Potential energy density V(r): -0.4777245370E+03 + Energy density E(r) or H(r): -0.2517964913E+03 + Laplacian of electron density: -0.1034737826E+03 + Electron localization function (ELF): 0.4201012445E+00 + Localized orbital locator (LOL): 0.4597922949E+00 + Local information entropy: 0.1398585606E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: 0.1246067255E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1630585632E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.1691669661E+00 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.8777722411E+01 + Wavefunction value for orbital 1 : 0.2883457183E-05 + Average local ionization energy (ALIE): 0.6928709119E+01 + Delta-g (under promolecular approximation): 0.1716120125E-02 + Delta-g (under Hirshfeld partition): 0.3153281621E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1760405167E+03 + ESP from electrons: -0.7988321676E+02 + Total ESP: 0.9615729990E+02 a.u. ( 0.2616573E+04 eV, 0.6033967E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + 0.2664535259E-14 0.1065814104E-13 0.1931788063E-13 + Norm of gradient is: 0.2222332627E-13 + + Components of Laplacian in x/y/z are: + -0.3116774705E+02 -0.2607519196E+03 0.1884458840E+03 + Total: -0.1034737826E+03 + + Hessian matrix: + -0.3116774705E+02 0.3792322179E+03 -0.7268876109E+01 + 0.3792322179E+03 -0.2607519196E+03 -0.1277924381E+02 + -0.7268876109E+01 -0.1277924381E+02 0.1884458840E+03 + Eigenvalues of Hessian: -0.5422330397E+03 0.1856915564E+03 0.2530677007E+03 + Eigenvectors(columns) of Hessian: + -0.5958082961E+00 0.1685284205E+00 0.7852455958E+00 + 0.8030856525E+00 0.1151347817E+00 0.5846344300E+00 + 0.8118436799E-02 0.9789495153E+00 -0.2039410147E+00 + Determinant of Hessian: -0.2548090522E+08 + Ellipticity of electron density: -3.920074 + eta index: 2.142640 + \ No newline at end of file diff --git a/tests/files/io/multiwfn/cp_unknown_atom.txt b/tests/files/io/multiwfn/cp_unknown_atom.txt new file mode 100644 index 00000000000..a95c2e817f4 --- /dev/null +++ b/tests/files/io/multiwfn/cp_unknown_atom.txt @@ -0,0 +1,54 @@ + ---------------- CP 142, Type (3,-3) ---------------- + Corresponding nucleus: Unknown + Position (Bohr): 0.062454506286 0.114028231828 -0.867473410190 + Position (Angstrom): 0.033049501445 0.060341141683 -0.459047159737 + Density of all electrons: 0.1613272174E+02 + Density of Alpha electrons: 0.8066360869E+01 + Density of Beta electrons: 0.8066360869E+01 + Spin density of electrons: 0.0000000000E+00 + Lagrangian kinetic energy G(r): 0.1302387776E+03 + G(r) in X,Y,Z: 0.2906734349E+02 0.5216681413E+02 0.4900461994E+02 + Hamiltonian kinetic energy K(r): 0.3973887387E+03 + Potential energy density V(r): -0.5276275162E+03 + Energy density E(r) or H(r): -0.3973887387E+03 + Laplacian of electron density: -0.1068599845E+04 + Electron localization function (ELF): 0.8375680457E+00 + Localized orbital locator (LOL): 0.6942621827E+00 + Local information entropy: 0.1659771383E+00 + Reduced density gradient (RDG): 0.1000000000E+03 + Reduced density gradient with promolecular approximation: 0.1000000000E+03 + Sign(lambda2)*rho: -0.1613272174E+02 + Sign(lambda2)*rho with promolecular approximation: -0.1688354429E+02 + Corr. hole for alpha, ref.: 0.00000 0.00000 0.00000 : -0.5128554537E-01 + Source function, ref.: 0.00000 0.00000 0.00000 : 0.9694500754E+02 + Wavefunction value for orbital 1 : -0.2950238756E-05 + Average local ionization energy (ALIE): 0.5343467616E+01 + Delta-g (under promolecular approximation): 0.1655161966E-02 + Delta-g (under Hirshfeld partition): 0.4075380827E-02 + User-defined real space function: 0.1000000000E+01 + ESP from nuclear charges: 0.1799079306E+03 + ESP from electrons: -0.8010085347E+02 + Total ESP: 0.9980707709E+02 a.u. ( 0.2715889E+04 eV, 0.6262994E+05 kcal/mol) + + Note: Below information are for electron density + + Components of gradient in x/y/z are: + -0.1021405183E-13 -0.3730349363E-13 -0.8881784197E-15 + Norm of gradient is: 0.3868677232E-13 + + Components of Laplacian in x/y/z are: + -0.4324542066E+03 -0.3054040856E+03 -0.3307415523E+03 + Total: -0.1068599845E+04 + + Hessian matrix: + -0.4324542066E+03 -0.1441023776E+03 -0.1425943243E+03 + -0.1441023776E+03 -0.3054040856E+03 -0.4467301985E+02 + -0.1425943243E+03 -0.4467301985E+02 -0.3307415523E+03 + Eigenvalues of Hessian: -0.6034633339E+03 -0.2745380009E+03 -0.1905985097E+03 + Eigenvectors(columns) of Hessian: + -0.7641188387E+00 -0.9720780832E-01 0.6377092145E+00 + -0.4401134820E+00 -0.6441940379E+00 -0.6255510886E+00 + -0.4716169242E+00 0.7586597943E+00 -0.4494583332E+00 + Determinant of Hessian: -0.3157714456E+08 + Ellipticity of electron density: 1.198105 + eta index: -3.166149 \ No newline at end of file diff --git a/tests/files/io/multiwfn/mol_all.xyz b/tests/files/io/multiwfn/mol_all.xyz new file mode 100644 index 00000000000..5361ebb9faf --- /dev/null +++ b/tests/files/io/multiwfn/mol_all.xyz @@ -0,0 +1,58 @@ +56 + +Sm 0.2075 0.1607 -0.3514 +N 1.6261 -1.8595 -0.4054 +C 1.3987 -2.8945 0.3950 +C 1.9027 -4.1622 0.1968 +C 2.7086 -4.3758 -0.9389 +C 2.9758 -3.3281 -1.7698 +C 2.4414 -2.0374 -1.5102 +C 2.7009 -0.9040 -2.3254 +C 3.5914 -0.9212 -3.4322 +C 3.8391 0.2121 -4.1492 +C 3.2010 1.4125 -3.7759 +C 2.3308 1.3684 -2.7082 +N 2.0597 0.2798 -1.9976 +H 0.7821 -2.6896 1.2651 +H 1.6800 -4.9615 0.8850 +H 3.1073 -5.3599 -1.1442 +H 3.5869 -3.4821 -2.6451 +H 4.0811 -1.8430 -3.7041 +H 4.5184 0.1979 -4.9906 +H 3.3798 2.3313 -4.3108 +H 1.8212 2.2764 -2.3940 +C 2.3728 4.0849 0.3637 +C 1.3228 3.0569 0.7107 +C 0.0213 3.5253 1.1160 +C -1.0441 2.6419 1.4838 +O -1.0431 1.3895 1.1470 +C -2.2685 3.2275 2.1450 +O 1.5697 1.7944 0.5070 +H 2.7057 4.6147 1.2591 +H 1.9722 4.8210 -0.3339 +H 3.2253 3.5830 -0.0884 +H -0.0620 4.5622 1.4084 +H -1.9899 3.8667 2.9826 +H -2.8986 2.4168 2.5026 +H -2.8392 3.8283 1.4334 +S -1.8644 -0.3998 3.8258 +C -1.9553 -1.9896 4.1754 +N -2.0391 -3.1222 4.4049 +C -2.2331 -3.6345 0.8825 +C -2.5454 -2.2370 0.3564 +O -1.5567 -1.2901 0.7345 +H -3.0108 -4.3285 0.5740 +H -2.1779 -3.6325 1.9698 +H -1.2803 -3.9720 0.4819 +H -3.5323 -1.9131 0.7145 +H -2.5554 -2.2415 -0.7377 +H -1.6923 -1.0847 1.6837 +N -0.6807 -1.1763 -2.1145 +N -0.5678 -1.8586 -3.0476 +N -0.4965 -2.5396 -3.9614 +N -0.8354 1.7626 -1.8054 +N -0.7240 2.8088 -1.3201 +N -0.6127 3.8449 -0.8226 +O 0.9385 -0.2954 2.1178 +H 0.1872 -0.1133 2.7118 +H 1.3180 0.5813 1.9036 \ No newline at end of file diff --git a/tests/io/qchem/test_sets.py b/tests/io/qchem/test_sets.py index aa2037dac17..380ce742ddc 100644 --- a/tests/io/qchem/test_sets.py +++ b/tests/io/qchem/test_sets.py @@ -381,6 +381,15 @@ def test_custom_smd_write(self): assert lines[0] == "90.00,1.415,0.00,0.735,20.2,0.00,0.00" os.remove("solvent_data") + def test_output_wavefunction(self): + """Test function for outputting *.wfn files""" + test_molecule = QCInput.from_file(f"{TEST_DIR}/pcm.qin").molecule + test_dict_set = QChemDictSet( + molecule=test_molecule, job_type="opt", basis_set="6-31G*", scf_algorithm="diis", output_wavefunction=True + ) + + assert test_dict_set.rem["write_wfn"] == "wavefunction" + def test_solvation_warnings(self): """Test warnings / errors resulting from nonsensical overwrite_inputs.""" test_molecule = QCInput.from_file(f"{TEST_DIR}/pcm.qin").molecule diff --git a/tests/io/test_multiwfn.py b/tests/io/test_multiwfn.py new file mode 100644 index 00000000000..8d9df8e705a --- /dev/null +++ b/tests/io/test_multiwfn.py @@ -0,0 +1,302 @@ +from __future__ import annotations + +import copy + +import pytest +from pymatgen.core.structure import Molecule +from pymatgen.io.multiwfn import ( + QTAIM_CONDITIONALS, + add_atoms, + extract_info_from_cp_text, + get_qtaim_descs, + map_atoms_cps, + match_atom_cp, + parse_cp, + process_multiwfn_qtaim, + separate_cps_by_type, +) +from pymatgen.util.testing import TEST_FILES_DIR + +base_dir = TEST_FILES_DIR / "io" / "multiwfn" + + +def test_parse_single_cp(): + # Test that extract_info_from_cp_text behaves as expected with parse_cp + # Also tests atom parsing + with open(base_dir / "cp_just_atom.txt") as file: + contents = file.readlines() + name1, desc1 = parse_cp(contents) + + contents_split = [line.split() for line in contents] + conditionals = {k: v for k, v in QTAIM_CONDITIONALS.items() if k not in ["connected_bond_paths"]} + name2, desc2 = extract_info_from_cp_text(contents_split, "atom", conditionals) + + assert name1 == name2 + for k, v in desc1.items(): + assert desc2.get(k) == pytest.approx(v) + + assert name1 == "2_N" + assert desc1["cp_num"] == 102 + assert desc1["element"] == "N" + # TODO: should we be returning this as an integer? + assert desc1["number"] == "2" + assert desc1["pos_ang"] == pytest.approx([1.626104042116, -1.859508691395, -0.405402516863]) + assert desc1["density_total"] == pytest.approx(183.1401128) + assert "connected_bond_paths" not in desc1 + + # Test atom parsing with CP not associated with a known nucleus + with open(base_dir / "cp_unknown_atom.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "142_Unknown" + assert desc["cp_num"] == 142 + assert desc["number"] == "Unknown" + assert desc["ele"] == "Unknown" + assert desc["density_alpha"] == pytest.approx(8.066360869) + assert desc["density_alpha"] == pytest.approx(desc["density_beta"]) + assert desc["spin_density"] == pytest.approx(0.0) + + # Test bond parsing + with open(base_dir / "cp_just_bond.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "121_bond" + assert "ele_info" not in desc + assert desc["Lagrangian_K"] == pytest.approx(426.4263555) + assert desc["Hamiltonian_K"] == pytest.approx(106.7023631) + assert desc["energy_density"] == pytest.approx(-106.7023631) + assert desc["lap_e_density"] == pytest.approx(1278.89597) + + # Test ring parsing + with open(base_dir / "cp_just_ring.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "123_ring" + assert "connected_bond_paths" not in desc + assert "ele_info" not in desc + assert desc["e_loc_func"] == pytest.approx(0.4201012445) + assert desc["lol"] == pytest.approx(0.4597922949) + assert desc["ave_loc_ion_E"] == pytest.approx(6.928709119) + assert desc["delta_g_promolecular"] == pytest.approx(0.001716120125) + assert desc["delta_g_hirsh"] == pytest.approx(0.003153281621) + assert desc["esp_nuc"] == pytest.approx(176.0405167) + assert desc["esp_e"] == pytest.approx(-79.88321676) + assert desc["esp_total"] == pytest.approx(96.1572999) + + # Test cage parsing + with open(base_dir / "cp_just_cage.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + + assert name == "56_cage" + assert "connected_bond_paths" not in desc + assert "ele_info" not in desc + assert desc["grad_norm"] == pytest.approx(7.920799975e-18) + assert desc["lap_norm"] == pytest.approx(0.01583124127) + assert desc["eig_hess"] == pytest.approx(0.0158312412724) + assert desc["det_hessian"] == pytest.approx(3.943311116e-08) + assert desc["ellip_e_dens"] == pytest.approx(-0.759846) + assert desc["eta"] == pytest.approx(0.083769) + + # Test parsing with unknown/improper CP type + with open(base_dir / "cp_fake_type.txt") as file: + contents = file.readlines() + name, desc = parse_cp(contents) + assert name is None + assert len(desc) == 0 + + +def test_parse_cps(): + # Make sure we're not missing any CPs + all_descs = get_qtaim_descs(base_dir / "CPprop_all.txt") + assert len(all_descs) == 181 + + nums = [int(v["cp_num"]) for v in all_descs.values()] + for i in range(1, 182): + assert i in nums + + # Test separation by type + separated = separate_cps_by_type(all_descs) + # NOTE: this does not sum to 181, because there are four atom CPs associated with unknown nuclei + # These "Unknown" CPs are excluded at this point + assert len(separated["atom"]) == 56 + assert len(separated["bond"]) == 90 + assert len(separated["ring"]) == 28 + assert len(separated["cage"]) == 3 + + +def test_atom_matching(): + mol = Molecule.from_file(base_dir / "mol_all.xyz") + + all_descs = get_qtaim_descs(base_dir / "CPprop_all.txt") + separated = separate_cps_by_type(all_descs) + + all_descs_fudged = get_qtaim_descs(base_dir / "CPprop_fudged_nuclei.txt") + separated_fudged = separate_cps_by_type(all_descs_fudged) + + # Test successful single match + name, desc = match_atom_cp(mol, 0, separated["atom"]) + assert name == "1_Sm" + assert desc["element"] == "Sm" + assert desc["number"] == "1" + + # Test successful match by distance + name, desc = match_atom_cp(mol, 0, separated_fudged["atom"]) + assert name == "78_Sm" + + # Test unsuccessful single match + name, desc = match_atom_cp(mol, 55, separated_fudged["atom"]) + assert name is None + assert len(desc) == 0 + + # Test overall mapping + mapping, missing = map_atoms_cps(mol, separated_fudged["atom"]) + assert len(mapping) == 56 + assert mapping[0]["element"] == "Sm" + assert len(mapping[55]) == 0 + + assert len(missing) == 1 + assert missing[0] == 55 + + +def test_add_atoms(): + mol = Molecule.from_file(base_dir / "mol_all.xyz") + + all_descs = get_qtaim_descs(base_dir / "CPprop_all.txt") + separated = separate_cps_by_type(all_descs) + + # Test ValueErrors + mol_minatom = Molecule(["O"], [[0.0, 0.0, 0.0]]) + + with pytest.raises(ValueError, match=r"bond CP"): + add_atoms(mol_minatom, separated) + + sep_minbonds = copy.deepcopy(separated) + sep_minbonds["bond"] = {k: separated["bond"][k] for k in ["1_bond", "2_bond"]} + + with pytest.raises(ValueError, match=r"ring CP"): + add_atoms(mol, sep_minbonds) + + sep_minrings = copy.deepcopy(separated) + sep_minrings["ring"] = {k: separated["ring"][k] for k in ["13_ring", "14_ring"]} + + with pytest.raises(ValueError, match=r"cage CP"): + add_atoms(mol, sep_minrings) + + # Test distance-based metric + modified = add_atoms(mol, separated, bond_atom_criterion="distance") + + # Test that atom indices are being connected reasonably to bonds + assert sorted(modified["bond"]["1_bond"]["atom_inds"]) == [3, 14] + + # Test that bonds and atoms are being connected reasonably to rings + assert sorted(modified["ring"]["13_ring"]["atom_inds"]) == [35, 36, 37, 38, 39, 40, 42, 46] + assert sorted(modified["ring"]["13_ring"]["bond_names"]) == [ + "11_bond", + "23_bond", + "27_bond", + "28_bond", + "3_bond", + "5_bond", + "8_bond", + ] + + # Test that rings, bonds, and atoms are being connected reasonably to cages + assert sorted(modified["cage"]["67_cage"]["atom_inds"]) == [0, 20, 22, 23, 24, 25, 27, 50, 51, 52, 55] + assert sorted(modified["cage"]["67_cage"]["bond_names"]) == [ + "100_bond", + "121_bond", + "134_bond", + "143_bond", + "169_bond", + "171_bond", + "180_bond", + "53_bond", + "55_bond", + "56_bond", + "58_bond", + "60_bond", + "71_bond", + "72_bond", + "74_bond", + "76_bond", + "79_bond", + "81_bond", + "82_bond", + "94_bond", + "95_bond", + ] + assert sorted(modified["cage"]["67_cage"]["ring_names"]) == ["62_ring", "66_ring", "70_ring"] + + # Test with QTAIM-defined bonds + remapped_atoms, _ = map_atoms_cps(mol, separated["atom"]) + separated["atom"] = remapped_atoms + modified_qtaim = add_atoms(mol, separated, bond_atom_criterion="qtaim") + + assert len(modified_qtaim["bond"]) == 63 + assert modified_qtaim["bond"]["9_bond"]["atom_inds"] == [2, 43] + + # Test with combined QTAIM- + distance-based bonds + modified_separated = add_atoms(mol, separated) + + assert modified_separated["bond"]["9_bond"]["atom_inds"] == [2, 43] + assert len(modified_separated["bond"]) == 90 + + +def test_process_multiwfn_qtaim(): + # Don't need to test very thoroughly, since we've already tested everything else + mol = Molecule.from_file(base_dir / "mol_all.xyz") + + descriptors = process_multiwfn_qtaim(mol, base_dir / "CPprop_all.txt") + + # Checking that everything's been parsed and separated properly + assert len(descriptors["atom"]) == 56 + assert len(descriptors["bond"]) == 90 + assert len(descriptors["ring"]) == 28 + assert len(descriptors["cage"]) == 3 + + # Checking that atoms have been remapped properly + for i in range(1, 56): + assert i in descriptors["atom"] + + # Checking that atom info has been added + assert sorted(descriptors["bond"]["1_bond"]["atom_inds"]) == [3, 14] + + assert sorted(descriptors["ring"]["13_ring"]["atom_inds"]) == [35, 36, 37, 38, 39, 40, 42, 46] + assert sorted(descriptors["ring"]["13_ring"]["bond_names"]) == [ + "11_bond", + "23_bond", + "27_bond", + "28_bond", + "3_bond", + "5_bond", + "8_bond", + ] + assert sorted(descriptors["cage"]["67_cage"]["atom_inds"]) == [0, 20, 22, 23, 24, 25, 27, 50, 51, 52, 55] + assert sorted(descriptors["cage"]["67_cage"]["bond_names"]) == [ + "100_bond", + "121_bond", + "134_bond", + "143_bond", + "169_bond", + "171_bond", + "180_bond", + "53_bond", + "55_bond", + "56_bond", + "58_bond", + "60_bond", + "71_bond", + "72_bond", + "74_bond", + "76_bond", + "79_bond", + "81_bond", + "82_bond", + "94_bond", + "95_bond", + ] + assert sorted(descriptors["cage"]["67_cage"]["ring_names"]) == ["62_ring", "66_ring", "70_ring"]