From 669f83d707b9520bda7109d0b32777ae3568956b Mon Sep 17 00:00:00 2001 From: LiuLiping <51574189+liuliping0315@users.noreply.github.com> Date: Thu, 15 Apr 2021 14:10:58 +0800 Subject: [PATCH 01/30] Fix the bug in PWmat-MOVEMENT converter --- dpdata/pwmat/movement.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dpdata/pwmat/movement.py b/dpdata/pwmat/movement.py index 34c9d8e02..ef79906a7 100644 --- a/dpdata/pwmat/movement.py +++ b/dpdata/pwmat/movement.py @@ -107,7 +107,7 @@ def analyze_block(lines, ntot, nelm) : sc_index = int(ii.split('SCF =')[1]) if sc_index >= nelm: is_converge = False - energy = float(ii.split('Etot,Ep,Ek (eV)')[1].split()[1]) + energy = float(ii.split('Etot,Ep,Ek (eV)')[1].split()[2]) # use Ep, not Etot=Ep+Ek elif '----------' in ii: assert((force is not None) and len(coord) > 0 and len(cell) > 0) # all_coords.append(coord) @@ -170,7 +170,7 @@ def analyze_block(lines, ntot, nelm) : min = jj lines[min], lines[kk] = lines[kk],lines[min] for gg in range(idx+1,idx+1+ntot): - info = [float(ss) for ss in lines[gg].split()] + info = [-float(ss) for ss in lines[gg].split()] # forces in MOVEMENT file are dE/dR, lacking a minus sign force.append(info[1:4]) # elif 'Atomic-Energy' in ii: # for jj in range(idx+1, idx+1+ntot) : From d9dfce2cd026fd20ecd7dd6d153438b45837dd23 Mon Sep 17 00:00:00 2001 From: liuliping Date: Sat, 17 Apr 2021 14:37:29 +0800 Subject: [PATCH 02/30] correct the test suit of PWMAT-MOVEMENT --- tests/pwmat/ref_force | 10 +++++----- tests/test_pwmat_movement.py | 2 +- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/pwmat/ref_force b/tests/pwmat/ref_force index 0aafae564..9217ca2fd 100644 --- a/tests/pwmat/ref_force +++ b/tests/pwmat/ref_force @@ -1,5 +1,5 @@ - 0.046108800185045 -0.541030624050995 -0.582488361151274 - -0.557355742114270 -0.117761039586375 -0.114745145937041 - 0.336673769321572 0.649100915564952 0.057748752039102 - -0.123335960183960 0.122383035499940 -0.332495374793973 - 0.301171890086218 -0.108713996525315 0.974385263713461 + -0.046108800185045 0.541030624050995 0.582488361151274 + 0.557355742114270 0.117761039586375 0.114745145937041 + -0.336673769321572 -0.649100915564952 -0.057748752039102 + 0.123335960183960 -0.122383035499940 0.332495374793973 + -0.301171890086218 0.108713996525315 -0.974385263713461 diff --git a/tests/test_pwmat_movement.py b/tests/test_pwmat_movement.py index dab0bdb79..6cf2163cc 100644 --- a/tests/test_pwmat_movement.py +++ b/tests/test_pwmat_movement.py @@ -48,7 +48,7 @@ def test_force(self) : fp.close() def test_energy(self) : - ref_energy = -0.2193369388E+03 + ref_energy = -0.2196929065E+03 self.assertEqual(self.system.data['energies'][0], ref_energy) From ee8fc06b6957b694207f49d7f728d038f034b5b7 Mon Sep 17 00:00:00 2001 From: Hedley Date: Mon, 19 Apr 2021 16:15:34 +0800 Subject: [PATCH 03/30] fix reading restarted cp2k aimd and precision problem --- dpdata/cp2k/output.py | 35 ++++++++++++++++++++++++++++------- 1 file changed, 28 insertions(+), 7 deletions(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index a488a7e15..7d9e90259 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -14,7 +14,6 @@ delimiter_patterns.append(delimiter_p1) delimiter_patterns.append(delimiter_p2) avail_patterns = [] - avail_patterns.append(re.compile(r'^ INITIAL POTENTIAL ENERGY')) avail_patterns.append(re.compile(r'^ ENSEMBLE TYPE')) @@ -27,6 +26,8 @@ def __init__(self, log_file_name, xyz_file_name): self.xyz_file_object = open(xyz_file_name, 'r') self.log_block_generator = self.get_log_block_generator() self.xyz_block_generator = self.get_xyz_block_generator() + self.restart_flag = False + self.restart_flag_count = 0 self.cell=None def __del__(self): self.log_file_object.close() @@ -34,6 +35,13 @@ def __del__(self): def __iter__(self): return self def __next__(self): + + if self.restart_flag_count == 0: + if self.check_restart(): + info_dict = {} + self.restart_flag_count += 1 + log_info_dict = self.handle_single_log_frame(next(self.log_block_generator)) + info_dict = {} log_info_dict = self.handle_single_log_frame(next(self.log_block_generator)) xyz_info_dict = self.handle_single_xyz_frame(next(self.xyz_block_generator)) @@ -43,11 +51,22 @@ def __next__(self): assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file') assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file') assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert log_info_dict['energies']==xyz_info_dict['energies'], (log_info_dict['energies'],xyz_info_dict['energies'],'There may be errors in the file') + assert log_info_dict['energies']-xyz_info_dict['energies'] < 1E-4, (log_info_dict['energies'],xyz_info_dict['energies'],'There may be errors in the file') info_dict.update(log_info_dict) info_dict.update(xyz_info_dict) return info_dict + def check_restart(self): + restart_patterns = re.compile(r'^ \*\s+ RESTART INFORMATION') + restart_flag = False + for i in range(0, 10): + line = self.log_file_object.readline() + if restart_patterns.match(line): + restart_flag = True + break + + return restart_flag + def get_log_block_generator(self): lines = [] delimiter_flag = False @@ -111,6 +130,8 @@ def handle_single_log_frame(self, lines): force_lines.append(line) if energy_pattern_1.match(line): energy = float(energy_pattern_1.match(line).groupdict()['number']) * AU_TO_EV + #print('1',float(energy_pattern_1.match(line).groupdict()['number'])) + #print('1to', energy) if energy_pattern_2.match(line): energy = float(energy_pattern_2.match(line).groupdict()['number']) * AU_TO_EV if cell_length_pattern.match(line): @@ -159,9 +180,9 @@ def handle_single_log_frame(self, lines): info_dict['atom_names'] = atom_names info_dict['atom_numbs'] = atom_numbs info_dict['atom_types'] = np.asarray(atom_types_list) - info_dict['cells'] = np.asarray([self.cell]).astype('float32') - info_dict['energies'] = np.asarray([energy]).astype('float32') - info_dict['forces'] = np.asarray([forces_list]).astype('float32') + info_dict['cells'] = np.asarray([self.cell]).astype('float64') + info_dict['energies'] = np.asarray([energy]).astype('float64') + info_dict['forces'] = np.asarray([forces_list]).astype('float64') return info_dict def handle_single_xyz_frame(self, lines): @@ -203,8 +224,8 @@ def handle_single_xyz_frame(self, lines): info_dict['atom_names'] = atom_names info_dict['atom_numbs'] = atom_numbs info_dict['atom_types'] = np.asarray(atom_types_list) - info_dict['coords'] = np.asarray([coords_list]).astype('float32') - info_dict['energies'] = np.array([energy]).astype('float32') + info_dict['coords'] = np.asarray([coords_list]).astype('float64') + info_dict['energies'] = np.array([energy]).astype('float64') info_dict['orig']=[0,0,0] return info_dict From 40354a0f8c91fb0152dcd157f2a0a314cb153630 Mon Sep 17 00:00:00 2001 From: Hedley Date: Tue, 20 Apr 2021 10:20:38 +0800 Subject: [PATCH 04/30] add reading restarted cp2k aimd output and fix precision problem --- dpdata/cp2k/output.py | 30 ++++++----------------- dpdata/system.py | 13 ++++++++-- tests/cp2k/restart_aimd/CH4-pos-1.xyz | 35 +++++++++++++++++++++++++++ 3 files changed, 54 insertions(+), 24 deletions(-) create mode 100644 tests/cp2k/restart_aimd/CH4-pos-1.xyz diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 7d9e90259..2dda30d57 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -21,14 +21,18 @@ class Cp2kSystems(object): """ deal with cp2k outputfile """ - def __init__(self, log_file_name, xyz_file_name): + def __init__(self, log_file_name, xyz_file_name, restart=False): self.log_file_object = open(log_file_name, 'r') self.xyz_file_object = open(xyz_file_name, 'r') self.log_block_generator = self.get_log_block_generator() self.xyz_block_generator = self.get_xyz_block_generator() - self.restart_flag = False - self.restart_flag_count = 0 + self.restart_flag = restart self.cell=None + + if self.restart_flag: + self.handle_single_log_frame(next(self.log_block_generator)) + + def __del__(self): self.log_file_object.close() self.xyz_file_object.close() @@ -36,12 +40,6 @@ def __iter__(self): return self def __next__(self): - if self.restart_flag_count == 0: - if self.check_restart(): - info_dict = {} - self.restart_flag_count += 1 - log_info_dict = self.handle_single_log_frame(next(self.log_block_generator)) - info_dict = {} log_info_dict = self.handle_single_log_frame(next(self.log_block_generator)) xyz_info_dict = self.handle_single_xyz_frame(next(self.xyz_block_generator)) @@ -51,22 +49,11 @@ def __next__(self): assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file') assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file') assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert log_info_dict['energies']-xyz_info_dict['energies'] < 1E-4, (log_info_dict['energies'],xyz_info_dict['energies'],'There may be errors in the file') + assert abs(log_info_dict['energies']-xyz_info_dict['energies'])<1E-4, (log_info_dict['energies'],xyz_info_dict['energies'],'There may be errors in the file') info_dict.update(log_info_dict) info_dict.update(xyz_info_dict) return info_dict - def check_restart(self): - restart_patterns = re.compile(r'^ \*\s+ RESTART INFORMATION') - restart_flag = False - for i in range(0, 10): - line = self.log_file_object.readline() - if restart_patterns.match(line): - restart_flag = True - break - - return restart_flag - def get_log_block_generator(self): lines = [] delimiter_flag = False @@ -130,7 +117,6 @@ def handle_single_log_frame(self, lines): force_lines.append(line) if energy_pattern_1.match(line): energy = float(energy_pattern_1.match(line).groupdict()['number']) * AU_TO_EV - #print('1',float(energy_pattern_1.match(line).groupdict()['number'])) #print('1to', energy) if energy_pattern_2.match(line): energy = float(energy_pattern_2.match(line).groupdict()['number']) * AU_TO_EV diff --git a/dpdata/system.py b/dpdata/system.py index 8cf3e680a..1a37128b4 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1027,6 +1027,7 @@ def __init__ (self, - ``gaussian/md``: gaussian ab initio molecular dynamics - ``cp2k/output``: cp2k output file - ``cp2k/aimd_output``: cp2k aimd output dir(contains *pos*.xyz and *.log file) + - ``cp2k/restart_aimd_output``: cp2k restart aimd output dir(contains *pos*.xyz and *.log file) - ``pwmat/movement``: pwmat md output file - ``pwmat/out.mlmd``: pwmat scf output file @@ -1091,10 +1092,18 @@ def has_virial(self) : return ('virials' in self.data) @register_from_funcs.register_funcs('cp2k/aimd_output') - def from_cp2k_aimd_output(self, file_dir): + def from_cp2k_aimd_output(self, file_dir, restart=False): xyz_file=sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0] log_file=sorted(glob.glob("{}/*.log".format(file_dir)))[0] - for info_dict in Cp2kSystems(log_file, xyz_file): + for info_dict in Cp2kSystems(log_file, xyz_file, restart): + l = LabeledSystem(data=info_dict) + self.append(l) + + @register_from_funcs.register_funcs('cp2k/restart_aimd_output') + def from_cp2k_aimd_output(self, file_dir, restart=True): + xyz_file = sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0] + log_file = sorted(glob.glob("{}/*.log".format(file_dir)))[0] + for info_dict in Cp2kSystems(log_file, xyz_file, restart): l = LabeledSystem(data=info_dict) self.append(l) diff --git a/tests/cp2k/restart_aimd/CH4-pos-1.xyz b/tests/cp2k/restart_aimd/CH4-pos-1.xyz new file mode 100644 index 000000000..cd0189f83 --- /dev/null +++ b/tests/cp2k/restart_aimd/CH4-pos-1.xyz @@ -0,0 +1,35 @@ + 5 + i = 6, time = 3.000, E = -8.0715742982 + H 5.3857900416 4.0742097705 3.5811120132 + H 3.9199512866 4.7900150110 4.3285090053 + H 5.6002847426 5.6077224621 4.4496425595 + H 5.3479559215 4.1480369706 5.3848299963 + C 5.0220694622 4.6784611518 4.4577943630 + 5 + i = 7, time = 3.500, E = -8.0711045977 + H 5.3848978757 4.0776224380 3.5814113731 + H 3.9208809250 4.7887262191 4.3220837446 + H 5.6114006618 5.6027985800 4.4525980866 + H 5.3547898958 4.1463117535 5.3804926360 + C 5.0205568908 4.6788387910 4.4584233243 + 5 + i = 8, time = 4.000, E = -8.0707608306 + H 5.3835297528 4.0817338403 3.5830596000 + H 3.9234320791 4.7879031911 4.3168681896 + H 5.6214054135 5.5987495057 4.4552276547 + H 5.3599417537 4.1448123874 5.3752072465 + C 5.0191820720 4.6790259231 4.4589444566 + 5 + i = 9, time = 4.500, E = -8.0705194159 + H 5.3817673668 4.0863967978 3.5858600160 + H 3.9273863696 4.7876326936 4.3129364024 + H 5.6300924745 5.5954927653 4.4575136286 + H 5.3633363130 4.1434413688 5.3691425751 + C 5.0179801128 4.6790427107 4.4593553989 + 5 + i = 10, time = 5.000, E = -8.0703422670 + H 5.3797263472 4.0914106472 3.5895251624 + H 3.9324173150 4.7880020164 4.3103298482 + H 5.6372698671 5.5929282695 4.4594480504 + H 5.3649502724 4.1420701065 5.3625404656 + C 5.0169867769 4.6789178539 4.4596571950 From ad7ee2d3b24a799d826341bc9de11ccd11ca3501 Mon Sep 17 00:00:00 2001 From: Hedley Date: Tue, 20 Apr 2021 10:33:15 +0800 Subject: [PATCH 05/30] add reading restarted cp2k aimd output and fix precision problem --- .gitignore | 1 + tests/cp2k/restart_aimd/ch4.log | 965 ++++++++++++++++++++++++++++++++ 2 files changed, 966 insertions(+) create mode 100644 tests/cp2k/restart_aimd/ch4.log diff --git a/.gitignore b/.gitignore index 37c99b117..2c2699ebe 100644 --- a/.gitignore +++ b/.gitignore @@ -20,4 +20,5 @@ dist dpdata.egg-info _version.py !tests/cp2k/aimd/cp2k.log +!tests/cp2k/restart_aimd/ch4.log __pycache__ diff --git a/tests/cp2k/restart_aimd/ch4.log b/tests/cp2k/restart_aimd/ch4.log new file mode 100644 index 000000000..2ad6fd3cb --- /dev/null +++ b/tests/cp2k/restart_aimd/ch4.log @@ -0,0 +1,965 @@ + DBCSR| CPU Multiplication driver XSMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification T + DBCSR| Multiplication size stacks 3 + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation T + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 68 + + + **** **** ****** ** PROGRAM STARTED AT 2021-04-20 01:09:19.900 + ***** ** *** *** ** PROGRAM STARTED ON hedley-MS-7B80 + ** **** ****** PROGRAM STARTED BY hedley + ***** ** ** ** ** PROGRAM PROCESS ID 7137 + **** ** ******* ** PROGRAM STARTED IN /media/hedley/data/MD/ch4 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm + CP2K| plumed2 spglib sirius + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at 2020年 08月 16日 星期日 05:07:56 CST + CP2K| Program compiled on hedley-MS-7B80 + CP2K| Program compiled for local-intel + CP2K| Data directory path /home/hedley/cp2k/cp2k-7.1-cuda-intel/data + CP2K| Input file name CH4-1.restart + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name CH4 + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type MD + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths F + GLOBAL| Global print level LOW + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 1 + GLOBAL| Number of threads for this process 6 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Core(TM) i5-8400 CPU @ 2.80GHz + GLOBAL| CPUID 1002 + GLOBAL| Compiled for CPUID 0 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 32807664 32807664 32807664 32807664 + MEMORY| MemFree 28750588 28750588 28750588 28750588 + MEMORY| Buffers 411324 411324 411324 411324 + MEMORY| Cached 1902420 1902420 1902420 1902420 + MEMORY| Slab 337552 337552 337552 337552 + MEMORY| SReclaimable 265912 265912 265912 265912 + MEMORY| MemLikelyFree 31330244 31330244 31330244 31330244 + + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2019) ** + ** ** + ******************************************************************************* + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 5 + - Shell sets: 5 + - Shells: 17 + - Primitive Cartesian functions: 25 + - Cartesian basis functions: 34 + - Spherical basis functions: 33 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 150 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 5.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-05 + max_scf 4 + No outer loop optimization + step_size 5.00E-01 + + MD| Molecular Dynamics Protocol + MD| Ensemble Type NVT + MD| Number of Time Steps 5 + MD| Time Step [fs] 0.50 + MD| Temperature [K] 300.00 + MD| Temperature tolerance [K] 0.00 + MD| Constraints activated + MD| Tolerance for shake 0.1000E-05 + MD| Print MD information every 1 step(s) + MD| File type Print frequency[steps] File names + MD| Coordinates 1 CH4-pos-1.xyz + MD| Velocities 1 CH4-vel-1.xyz + MD| Energies 1 CH4-1.ener + MD| Dump 20 CH4-1.restart + + ROT| Rotational Analysis Info + ROT| Principal axes and moments of inertia in atomic units: + ROT| 1 2 3 + ROT| EIGENVALUES 0.204564908E+05 0.220491729E+05 0.223987836E+05 + ROT| X 0.860416141 -0.508987560 -0.024813860 + ROT| Y 0.075076617 0.078449845 0.994087080 + ROT| Z 0.504031314 0.857191510 -0.105712577 + ROT| Number of Rotovibrational vectors: 6 + + Calculation of degrees of freedom + Number of atoms: 5 + Number of Intramolecular constraints: 0 + Number of Intermolecular constraints: 0 + Invariants(translation + rotations): 3 + Degrees of freedom: 12 + + + Restraints Information + Number of Intramolecular restraints: 0 + Number of Intermolecular restraints: 0 + + THERMOSTAT| Thermostat Info for PARTICLES + THERMOSTAT| Type of thermostat Nose-Hoover-Chains + THERMOSTAT| Nose-Hoover-Chain length 3 + THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00 + THERMOSTAT| Order of Yoshida integrator 3 + THERMOSTAT| Number of multiple time steps 2 + THERMOSTAT| Initial Potential Energy 0.000000 + THERMOSTAT| Initial Kinetic Energy 0.000475 + THERMOSTAT| End of Thermostat Info for PARTICLES + + ************************** Velocities initialization ************************** + Initial Temperature 170.99 K + COM velocity: -0.000000158010 -0.000000104509 -0.000000067009 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: initial_guess + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 0.8 0.00000058 -8.0721648039 -8.07E+00 + + *** SCF run converged in 1 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999994 -0.0000000006 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000072318172 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.11066342256221 + Hartree energy: 7.94434058507643 + Exchange-correlation energy: -3.15026577251865 + + Total energy: -8.07216480394105 + + outer SCF iter = 1 RMS gradient = 0.58E-06 energy = -8.0721648039 + outer SCF loop converged in 1 iterations or 1 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.072164803947576 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00423821 0.00654240 0.01165669 + 2 1 H 0.01374577 0.00245350 0.00786125 + 3 1 H -0.00570647 0.00749857 -0.00214366 + 4 1 H -0.01119746 0.00255144 -0.00843795 + 5 2 C 0.00734834 -0.01908298 -0.00894593 + SUM OF ATOMIC FORCES -0.00004804 -0.00003707 -0.00000961 0.00006143 + + *** WARNING in force_env_methods.F:402 :: To print the stress tensor *** + *** switch on the virial evaluation with the keyword: STRESS_TENSOR *** + + + MD_ENERGIES| Initialization proceeding + + + ******************************** GO CP2K GO! ********************************** + INITIAL POTENTIAL ENERGY[hartree] = -0.807216480395E+01 + INITIAL KINETIC ENERGY[hartree] = 0.324899128675E-02 + INITIAL TEMPERATURE[K] = 170.992 + INITIAL VOLUME[bohr^3] = 0.674833458309E+04 + INITIAL CELL LNTHS[bohr] = 0.1889726E+02 0.1889726E+02 0.1889726E+02 + INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 + ******************************** GO CP2K GO! ********************************** + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 0.7 0.00046154 -8.0715587126 -8.07E+00 + 2 OT DIIS 0.80E-01 0.9 0.00039142 -8.0715628677 -4.16E-06 + 3 OT DIIS 0.80E-01 0.9 0.00009784 -8.0715736300 -1.08E-05 + 4 OT DIIS 0.80E-01 0.9 0.00002725 -8.0715742503 -6.20E-07 + 5 OT DIIS 0.80E-01 0.9 0.00000713 -8.0715742944 -4.40E-08 + 6 OT DIIS 0.80E-01 0.9 0.00000486 -8.0715742965 -2.13E-09 + + *** SCF run converged in 6 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999994 -0.0000000006 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000070555272 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.10801060777328 + Hartree energy: 7.94656728510676 + Exchange-correlation energy: -3.14924913267184 + + Total energy: -8.07157429648187 + + outer SCF iter = 1 RMS gradient = 0.49E-05 energy = -8.0715742965 + outer SCF loop converged in 1 iterations or 6 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071574298214237 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00421835 0.00637806 0.01173698 + 2 1 H 0.01397381 0.00310019 0.00896262 + 3 1 H -0.00732212 0.00750161 -0.00242859 + 4 1 H -0.01262897 0.00234082 -0.00841735 + 5 2 C 0.01014600 -0.01935945 -0.00985954 + SUM OF ATOMIC FORCES -0.00004963 -0.00003877 -0.00000586 0.00006325 + + *** WARNING in force_env_methods.F:402 :: To print the stress tensor *** + *** switch on the virial evaluation with the keyword: STRESS_TENSOR *** + + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 6 + TIME [fs] = 3.000000 + CONSERVED QUANTITY [hartree] = -0.806843824849E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 8.37 7.93 + ENERGY DRIFT PER ATOM [K] = 0.122812356962E+01 0.859601726176E+00 + POTENTIAL ENERGY[hartree] = -0.807157429821E+01 -0.807311316345E+01 + KINETIC ENERGY [hartree] = 0.266018733101E-02 0.419062068342E-02 + TEMPERATURE [K] = 140.003 220.549 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 0.7 0.00014141 -8.0711033692 -8.07E+00 + 2 OT DIIS 0.80E-01 0.9 0.00011478 -8.0711037512 -3.82E-07 + 3 OT DIIS 0.80E-01 0.9 0.00003834 -8.0711045026 -7.51E-07 + 4 OT DIIS 0.80E-01 0.9 0.00000732 -8.0711045937 -9.11E-08 + 5 OT DIIS 0.80E-01 0.9 0.00000157 -8.0711045976 -3.90E-09 + + *** SCF run converged in 5 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999994 -0.0000000006 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000070358604 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.10924920540448 + Hartree energy: 7.94606025037045 + Exchange-correlation energy: -3.14951099470396 + + Total energy: -8.07110459758575 + + outer SCF iter = 1 RMS gradient = 0.16E-05 energy = -8.0711045976 + outer SCF loop converged in 1 iterations or 5 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.071104597729047 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00386899 0.00568235 0.01096219 + 2 1 H 0.01317866 0.00378364 0.00982351 + 3 1 H -0.00901731 0.00710363 -0.00264556 + 4 1 H -0.01366218 0.00183344 -0.00770936 + 5 2 C 0.01331896 -0.01844324 -0.01043337 + SUM OF ATOMIC FORCES -0.00005087 -0.00004019 -0.00000259 0.00006488 + + *** WARNING in force_env_methods.F:402 :: To print the stress tensor *** + *** switch on the virial evaluation with the keyword: STRESS_TENSOR *** + + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 7 + TIME [fs] = 3.500000 + CONSERVED QUANTITY [hartree] = -0.806843796889E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 5.44 7.58 + ENERGY DRIFT PER ATOM [K] = 0.124578172866E+01 0.914770297960E+00 + POTENTIAL ENERGY[hartree] = -0.807110459773E+01 -0.807282622549E+01 + KINETIC ENERGY [hartree] = 0.219007747840E-02 0.390482879699E-02 + TEMPERATURE [K] = 115.262 205.508 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 0.7 0.00006781 -8.0707605551 -8.07E+00 + 2 OT DIIS 0.80E-01 0.9 0.00005461 -8.0707606426 -8.75E-08 + 3 OT DIIS 0.80E-01 0.9 0.00001879 -8.0707608073 -1.65E-07 + 4 OT DIIS 0.80E-01 0.9 0.00000349 -8.0707608297 -2.24E-08 + + *** SCF run converged in 4 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999994 -0.0000000006 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000072045360 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.11431126299520 + Hartree energy: 7.94287431939887 + Exchange-correlation energy: -3.15104337028807 + + Total energy: -8.07076082968318 + + outer SCF iter = 1 RMS gradient = 0.35E-05 energy = -8.0707608297 + outer SCF loop converged in 1 iterations or 4 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.070760830575113 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00320564 0.00448707 0.00936540 + 2 1 H 0.01140582 0.00448930 0.01042680 + 3 1 H -0.01069696 0.00643440 -0.00278926 + 4 1 H -0.01427511 0.00104131 -0.00633909 + 5 2 C 0.01672060 -0.01649334 -0.01066347 + SUM OF ATOMIC FORCES -0.00005129 -0.00004126 0.00000038 0.00006583 + + *** WARNING in force_env_methods.F:402 :: To print the stress tensor *** + *** switch on the virial evaluation with the keyword: STRESS_TENSOR *** + + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 8 + TIME [fs] = 4.000000 + CONSERVED QUANTITY [hartree] = -0.806843950079E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 4.59 7.20 + ENERGY DRIFT PER ATOM [K] = 0.114903422418E+01 0.944053288738E+00 + POTENTIAL ENERGY[hartree] = -0.807076083058E+01 -0.807256805112E+01 + KINETIC ENERGY [hartree] = 0.184420592742E-02 0.364725093829E-02 + TEMPERATURE [K] = 97.059 191.952 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 0.7 0.00004490 -8.0705192924 -8.07E+00 + 2 OT DIIS 0.80E-01 0.9 0.00003639 -8.0705193309 -3.85E-08 + 3 OT DIIS 0.80E-01 0.9 0.00001234 -8.0705194059 -7.50E-08 + 4 OT DIIS 0.80E-01 0.9 0.00000238 -8.0705194155 -9.58E-09 + + *** SCF run converged in 4 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999994 -0.0000000006 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000075995654 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.12304025090340 + Hartree energy: 7.93712824658080 + Exchange-correlation energy: -3.15378491066070 + + Total energy: -8.07051941546273 + + outer SCF iter = 1 RMS gradient = 0.24E-05 energy = -8.0705194155 + outer SCF loop converged in 1 iterations or 4 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 0.000000 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.070519415866125 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00226640 0.00285696 0.00703064 + 2 1 H 0.00875421 0.00519932 0.01076525 + 3 1 H -0.01225863 0.00562192 -0.00285433 + 4 1 H -0.01446651 -0.00000356 -0.00437458 + 5 2 C 0.02018629 -0.01371641 -0.01056393 + SUM OF ATOMIC FORCES -0.00005104 -0.00004177 0.00000305 0.00006602 + + *** WARNING in force_env_methods.F:402 :: To print the stress tensor *** + *** switch on the virial evaluation with the keyword: STRESS_TENSOR *** + + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 9 + TIME [fs] = 4.500000 + CONSERVED QUANTITY [hartree] = -0.806844196780E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 4.55 6.91 + ENERGY DRIFT PER ATOM [K] = 0.993230671760E+00 0.949517442407E+00 + POTENTIAL ENERGY[hartree] = -0.807051941587E+01 -0.807234042498E+01 + KINETIC ENERGY [hartree] = 0.159983602287E-02 0.341976039213E-02 + TEMPERATURE [K] = 84.198 179.979 + ******************************************************************************* + + + Spin 1 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Spin 2 + + Number of electrons: 4 + Number of occupied orbitals: 4 + Number of molecular orbitals: 4 + + Number of orbital functions: 33 + Number of independent orbital functions: 33 + + Extrapolation method: ASPC + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.08000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT DIIS 0.80E-01 0.7 0.00003328 -8.0703421974 -8.07E+00 + 2 OT DIIS 0.80E-01 0.9 0.00002711 -8.0703422186 -2.12E-08 + 3 OT DIIS 0.80E-01 0.9 0.00000936 -8.0703422611 -4.25E-08 + 4 OT DIIS 0.80E-01 0.9 0.00000192 -8.0703422667 -5.63E-09 + + *** SCF run converged in 4 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999994 -0.0000000006 + Total charge density on r-space grids: -0.0000000006 + Total charge density g-space grids: -0.0000000006 + + Overlap energy of the core charge distribution: 0.00000082548125 + Self energy of the core charge distribution: -18.97690376224277 + Core Hamiltonian energy: 6.13494406357427 + Hartree energy: 7.92918485297944 + Exchange-correlation energy: -3.15756824650503 + + Total energy: -8.07034226671284 + + outer SCF iter = 1 RMS gradient = 0.19E-05 energy = -8.0703422667 + outer SCF loop converged in 1 iterations or 4 steps + + + Integrated absolute spin density : 0.0000000000 + Ideal and single determinant S**2 : 0.000000 -0.000000 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -8.070342266971856 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 H -0.00111012 0.00088284 0.00408591 + 2 1 H 0.00539422 0.00589086 0.01084573 + 3 1 H -0.01359340 0.00479599 -0.00283608 + 4 1 H -0.01425569 -0.00125218 -0.00191847 + 5 2 C 0.02351446 -0.01035930 -0.01017156 + SUM OF ATOMIC FORCES -0.00005052 -0.00004179 0.00000553 0.00006580 + + *** WARNING in force_env_methods.F:402 :: To print the stress tensor *** + *** switch on the virial evaluation with the keyword: STRESS_TENSOR *** + + + ******************************************************************************* + ENSEMBLE TYPE = NVT + STEP NUMBER = 10 + TIME [fs] = 5.000000 + CONSERVED QUANTITY [hartree] = -0.806844424150E+01 + + INSTANTANEOUS AVERAGES + CPU TIME [s] = 4.57 6.67 + ENERGY DRIFT PER ATOM [K] = 0.849635216840E+00 0.939529219850E+00 + POTENTIAL ENERGY[hartree] = -0.807034226697E+01 -0.807214060918E+01 + KINETIC ENERGY [hartree] = 0.141998587698E-02 0.321978294062E-02 + TEMPERATURE [K] = 74.733 169.454 + ******************************************************************************* + + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 4 x 4 x 4 15616 0.0% 100.0% 0.0% + flops 13 x 5 x 4 87360 0.0% 100.0% 0.0% + flops 5 x 13 x 4 87360 0.0% 100.0% 0.0% + flops 13 x 4 x 4 99840 0.0% 100.0% 0.0% + flops 13 x 13 x 4 113568 0.0% 100.0% 0.0% + flops 5 x 4 x 4 153600 0.0% 100.0% 0.0% + flops 5 x 5 x 4 168000 0.0% 100.0% 0.0% + flops 4 x 4 x 33 202752 0.0% 100.0% 0.0% + flops 13 x 4 x 33 205920 0.0% 100.0% 0.0% + flops 13 x 4 x 13 246064 0.0% 100.0% 0.0% + flops 5 x 4 x 33 316800 0.0% 100.0% 0.0% + flops 13 x 4 x 5 378560 0.0% 100.0% 0.0% + flops 5 x 4 x 13 378560 0.0% 100.0% 0.0% + flops 5 x 4 x 5 582400 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 3.036400E+06 0.0% 100.0% 0.0% + flops max/rank 3.036400E+06 0.0% 100.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 7624 0.0% 100.0% 0.0% + number of processed stacks 4306 0.0% 100.0% 0.0% + average stack size 0.0 1.8 0.0 + marketing flops 3.324592E+06 + ------------------------------------------------------------------------------- + # multiplications 892 + max memory usage/rank 983.420928E+06 + # max total images/rank 1 + # max 3D layers 1 + # MPI messages exchanged 0 + MPI messages size (bytes): + total size 0.000000E+00 + min size 0.000000E+00 + max size 0.000000E+00 + average size 0.000000E+00 + MPI breakdown and total messages size (bytes): + size <= 128 0 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 123 + MP_Bcast 15 12. + MP_Allreduce 4565 8. + MP_Alltoall 4788 589. + MP_Wait 21408 + MP_ISend 3520 133. + MP_IRecv 3520 133. + MP_Memory 32008 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 939 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 1230 576. + MP_Allreduce 3786 154. + MP_Sync 4 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + Kolafa, J. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). + Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. + https://dx.doi.org/10.1002/jcc.10385 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984). + A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS + METHODS. + https://dx.doi.org/10.1063/1.447334 + + NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984). + A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE. + https://dx.doi.org/10.1080/00268978400101201 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.022 0.022 27.931 27.931 + qs_mol_dyn_low 1 2.0 0.002 0.002 27.524 27.524 + qs_forces 6 3.8 0.000 0.000 27.510 27.510 + velocity_verlet 5 3.0 0.001 0.001 25.507 25.507 + qs_energies 6 4.8 0.000 0.000 23.295 23.295 + scf_env_do_scf 6 5.8 0.000 0.000 21.763 21.763 + rebuild_ks_matrix 30 8.3 0.000 0.000 21.025 21.025 + qs_ks_build_kohn_sham_matrix 30 9.3 0.002 0.002 21.025 21.025 + scf_env_do_scf_inner_loop 24 7.0 0.004 0.004 17.429 17.429 + pw_transfer 1056 12.2 0.044 0.044 16.965 16.965 + qs_ks_update_qs_env 30 7.9 0.000 0.000 16.823 16.823 + fft_wrap_pw1pw2 996 13.3 0.004 0.004 16.763 16.763 + qs_vxc_create 30 10.3 0.000 0.000 16.646 16.646 + xc_vxc_pw_create 30 11.3 0.803 0.803 16.646 16.646 + fft_wrap_pw1pw2_180 636 14.4 1.341 1.341 16.192 16.192 + fft3d_s 997 15.3 10.732 10.732 10.735 10.735 + xc_rho_set_and_dset_create 30 12.3 0.249 0.249 8.125 8.125 + qs_rho_update_rho 30 8.1 0.000 0.000 5.674 5.674 + calculate_rho_elec 60 9.1 1.467 1.467 5.674 5.674 + init_scf_loop 6 6.8 0.000 0.000 4.332 4.332 + qs_ks_update_qs_env_forces 6 4.8 0.000 0.000 4.203 4.203 + density_rs2pw 60 10.1 0.002 0.002 3.837 3.837 + pw_scatter_s 510 15.8 2.641 2.641 2.641 2.641 + sum_up_and_integrate 30 10.3 0.343 0.343 2.594 2.594 + integrate_v_rspace 60 11.3 0.126 0.126 2.251 2.251 + potential_pw2rs 60 12.3 0.073 0.073 2.117 2.117 + pw_gather_s 486 14.8 1.982 1.982 1.982 1.982 + xc_functional_eval 30 13.3 0.000 0.000 1.903 1.903 + pbe_lsd_eval 30 14.3 1.903 1.903 1.903 1.903 + pw_derive 360 12.8 1.750 1.750 1.750 1.750 + init_scf_run 6 5.8 0.000 0.000 1.192 1.192 + scf_env_initial_rho_setup 6 6.8 0.000 0.000 1.191 1.191 + pw_axpy 666 11.7 1.056 1.056 1.056 1.056 + pw_copy 576 13.0 0.972 0.972 0.972 0.972 + wfi_extrapolate 6 7.8 0.000 0.000 0.963 0.963 + pw_poisson_solve 30 10.3 0.562 0.562 0.725 0.725 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 8 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-04-20 01:09:47.882 + ***** ** *** *** ** PROGRAM RAN ON hedley-MS-7B80 + ** **** ****** PROGRAM RAN BY hedley + ***** ** ** ** ** PROGRAM PROCESS ID 7137 + **** ** ******* ** PROGRAM STOPPED IN /media/hedley/data/MD/ch4 From c96ae3ec01540c68a4de6f462354a6cc9232c189 Mon Sep 17 00:00:00 2001 From: Hedley Date: Tue, 20 Apr 2021 10:39:25 +0800 Subject: [PATCH 06/30] add reading restarted cp2k aimd output --- dpdata/cp2k/output.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 2dda30d57..af6cd2d40 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -49,7 +49,7 @@ def __next__(self): assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file') assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file') assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert abs(log_info_dict['energies']-xyz_info_dict['energies'])<1E-4, (log_info_dict['energies'],xyz_info_dict['energies'],'There may be errors in the file') + assert log_info_dict['energies']==xyz_info_dict['energies'], (log_info_dict['energies'], xyz_info_dict['energies'],'There may be errors in the file') info_dict.update(log_info_dict) info_dict.update(xyz_info_dict) return info_dict @@ -166,9 +166,9 @@ def handle_single_log_frame(self, lines): info_dict['atom_names'] = atom_names info_dict['atom_numbs'] = atom_numbs info_dict['atom_types'] = np.asarray(atom_types_list) - info_dict['cells'] = np.asarray([self.cell]).astype('float64') - info_dict['energies'] = np.asarray([energy]).astype('float64') - info_dict['forces'] = np.asarray([forces_list]).astype('float64') + info_dict['cells'] = np.asarray([self.cell]).astype('float32') + info_dict['energies'] = np.asarray([energy]).astype('float32') + info_dict['forces'] = np.asarray([forces_list]).astype('float32') return info_dict def handle_single_xyz_frame(self, lines): @@ -210,8 +210,8 @@ def handle_single_xyz_frame(self, lines): info_dict['atom_names'] = atom_names info_dict['atom_numbs'] = atom_numbs info_dict['atom_types'] = np.asarray(atom_types_list) - info_dict['coords'] = np.asarray([coords_list]).astype('float64') - info_dict['energies'] = np.array([energy]).astype('float64') + info_dict['coords'] = np.asarray([coords_list]).astype('float32') + info_dict['energies'] = np.array([energy]).astype('float32') info_dict['orig']=[0,0,0] return info_dict From 773233e7fe7cbce30b0778f0f261a916eb8243e2 Mon Sep 17 00:00:00 2001 From: Yuan Fengbo Date: Sun, 25 Apr 2021 17:48:32 +0800 Subject: [PATCH 07/30] add unittest to cp2k restart --- dpdata/cp2k/output.py | 10 +++---- dpdata/system.py | 17 ++++++----- tests/cp2k/restart_aimd/deepmd/box.raw | 5 ++++ tests/cp2k/restart_aimd/deepmd/coord.raw | 5 ++++ tests/cp2k/restart_aimd/deepmd/energy.raw | 5 ++++ tests/cp2k/restart_aimd/deepmd/force.raw | 5 ++++ tests/cp2k/restart_aimd/deepmd/type.raw | 5 ++++ tests/cp2k/restart_aimd/deepmd/type_map.raw | 2 ++ tests/test_cp2k_aimd_output.py | 31 +++++++++++++++++++-- 9 files changed, 69 insertions(+), 16 deletions(-) create mode 100644 tests/cp2k/restart_aimd/deepmd/box.raw create mode 100644 tests/cp2k/restart_aimd/deepmd/coord.raw create mode 100644 tests/cp2k/restart_aimd/deepmd/energy.raw create mode 100644 tests/cp2k/restart_aimd/deepmd/force.raw create mode 100644 tests/cp2k/restart_aimd/deepmd/type.raw create mode 100644 tests/cp2k/restart_aimd/deepmd/type_map.raw diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index af6cd2d40..ef6f1faf2 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -32,23 +32,23 @@ def __init__(self, log_file_name, xyz_file_name, restart=False): if self.restart_flag: self.handle_single_log_frame(next(self.log_block_generator)) - def __del__(self): self.log_file_object.close() self.xyz_file_object.close() + def __iter__(self): return self - def __next__(self): + def __next__(self): info_dict = {} log_info_dict = self.handle_single_log_frame(next(self.log_block_generator)) xyz_info_dict = self.handle_single_xyz_frame(next(self.xyz_block_generator)) eq1 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_numbs'], xyz_info_dict['atom_numbs'])] eq2 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_names'], xyz_info_dict['atom_names'])] eq3 = [v1==v2 for v1,v2 in zip(log_info_dict['atom_types'], xyz_info_dict['atom_types'])] - assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file') - assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file') + assert all(eq1), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + assert all(eq2), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') + assert all(eq3), (log_info_dict,xyz_info_dict,'There may be errors in the file. If it is a restart task; use restart=True') assert log_info_dict['energies']==xyz_info_dict['energies'], (log_info_dict['energies'], xyz_info_dict['energies'],'There may be errors in the file') info_dict.update(log_info_dict) info_dict.update(xyz_info_dict) diff --git a/dpdata/system.py b/dpdata/system.py index 1a37128b4..fc860eb9a 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1026,8 +1026,7 @@ def __init__ (self, - ``gaussian/log``: gaussian logs - ``gaussian/md``: gaussian ab initio molecular dynamics - ``cp2k/output``: cp2k output file - - ``cp2k/aimd_output``: cp2k aimd output dir(contains *pos*.xyz and *.log file) - - ``cp2k/restart_aimd_output``: cp2k restart aimd output dir(contains *pos*.xyz and *.log file) + - ``cp2k/aimd_output``: cp2k aimd output dir(contains *pos*.xyz and *.log file); optional `restart=True` if it is a cp2k restarted task. - ``pwmat/movement``: pwmat md output file - ``pwmat/out.mlmd``: pwmat scf output file @@ -1099,13 +1098,13 @@ def from_cp2k_aimd_output(self, file_dir, restart=False): l = LabeledSystem(data=info_dict) self.append(l) - @register_from_funcs.register_funcs('cp2k/restart_aimd_output') - def from_cp2k_aimd_output(self, file_dir, restart=True): - xyz_file = sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0] - log_file = sorted(glob.glob("{}/*.log".format(file_dir)))[0] - for info_dict in Cp2kSystems(log_file, xyz_file, restart): - l = LabeledSystem(data=info_dict) - self.append(l) + # @register_from_funcs.register_funcs('cp2k/restart_aimd_output') + # def from_cp2k_aimd_output(self, file_dir, restart=True): + # xyz_file = sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0] + # log_file = sorted(glob.glob("{}/*.log".format(file_dir)))[0] + # for info_dict in Cp2kSystems(log_file, xyz_file, restart): + # l = LabeledSystem(data=info_dict) + # self.append(l) @register_from_funcs.register_funcs('fhi_aims/md') def from_fhi_aims_output(self, file_name, md=True, begin=0, step =1): diff --git a/tests/cp2k/restart_aimd/deepmd/box.raw b/tests/cp2k/restart_aimd/deepmd/box.raw new file mode 100644 index 000000000..8d87a96b9 --- /dev/null +++ b/tests/cp2k/restart_aimd/deepmd/box.raw @@ -0,0 +1,5 @@ +9.999999046325683594e+00 0.000000000000000000e+00 0.000000000000000000e+00 6.123233468832451221e-16 9.999999046325683594e+00 0.000000000000000000e+00 6.123233468832451221e-16 6.123233468832451221e-16 9.999999046325683594e+00 +9.999999046325683594e+00 0.000000000000000000e+00 0.000000000000000000e+00 6.123233468832451221e-16 9.999999046325683594e+00 0.000000000000000000e+00 6.123233468832451221e-16 6.123233468832451221e-16 9.999999046325683594e+00 +9.999999046325683594e+00 0.000000000000000000e+00 0.000000000000000000e+00 6.123233468832451221e-16 9.999999046325683594e+00 0.000000000000000000e+00 6.123233468832451221e-16 6.123233468832451221e-16 9.999999046325683594e+00 +9.999999046325683594e+00 0.000000000000000000e+00 0.000000000000000000e+00 6.123233468832451221e-16 9.999999046325683594e+00 0.000000000000000000e+00 6.123233468832451221e-16 6.123233468832451221e-16 9.999999046325683594e+00 +9.999999046325683594e+00 0.000000000000000000e+00 0.000000000000000000e+00 6.123233468832451221e-16 9.999999046325683594e+00 0.000000000000000000e+00 6.123233468832451221e-16 6.123233468832451221e-16 9.999999046325683594e+00 diff --git a/tests/cp2k/restart_aimd/deepmd/coord.raw b/tests/cp2k/restart_aimd/deepmd/coord.raw new file mode 100644 index 000000000..acf1f9fb7 --- /dev/null +++ b/tests/cp2k/restart_aimd/deepmd/coord.raw @@ -0,0 +1,5 @@ +5.385789871215820312e+00 4.074209690093994141e+00 3.581111907958984375e+00 3.919951200485229492e+00 4.790015220642089844e+00 4.328508853912353516e+00 5.600284576416015625e+00 5.607722282409667969e+00 4.449642658233642578e+00 5.347955703735351562e+00 4.148036956787109375e+00 5.384829998016357422e+00 5.022069454193115234e+00 4.678461074829101562e+00 4.457794189453125000e+00 +5.384897708892822266e+00 4.077622413635253906e+00 3.581411361694335938e+00 3.920881032943725586e+00 4.788726329803466797e+00 4.322083950042724609e+00 5.611400604248046875e+00 5.602798461914062500e+00 4.452598094940185547e+00 5.354789733886718750e+00 4.146311759948730469e+00 5.380492687225341797e+00 5.020556926727294922e+00 4.678838729858398438e+00 4.458423137664794922e+00 +5.383529663085937500e+00 4.081733703613281250e+00 3.583059549331665039e+00 3.923432111740112305e+00 4.787903308868408203e+00 4.316868305206298828e+00 5.621405601501464844e+00 5.598749637603759766e+00 4.455227851867675781e+00 5.359941959381103516e+00 4.144812583923339844e+00 5.375207424163818359e+00 5.019182205200195312e+00 4.679026126861572266e+00 4.458944320678710938e+00 +5.381767272949218750e+00 4.086396694183349609e+00 3.585860013961791992e+00 3.927386283874511719e+00 4.787632465362548828e+00 4.312936305999755859e+00 5.630092620849609375e+00 5.595492839813232422e+00 4.457513809204101562e+00 5.363336086273193359e+00 4.143441200256347656e+00 5.369142532348632812e+00 5.017980098724365234e+00 4.679042816162109375e+00 4.459355354309082031e+00 +5.379726409912109375e+00 4.091410636901855469e+00 3.589525222778320312e+00 3.932417392730712891e+00 4.788002014160156250e+00 4.310329914093017578e+00 5.637269973754882812e+00 5.592928409576416016e+00 4.459447860717773438e+00 5.364950180053710938e+00 4.142070293426513672e+00 5.362540245056152344e+00 5.016986846923828125e+00 4.678917884826660156e+00 4.459657192230224609e+00 diff --git a/tests/cp2k/restart_aimd/deepmd/energy.raw b/tests/cp2k/restart_aimd/deepmd/energy.raw new file mode 100644 index 000000000..852484ea9 --- /dev/null +++ b/tests/cp2k/restart_aimd/deepmd/energy.raw @@ -0,0 +1,5 @@ +-2.196387023925781250e+02 +-2.196259307861328125e+02 +-2.196165771484375000e+02 +-2.196100006103515625e+02 +-2.196051788330078125e+02 diff --git a/tests/cp2k/restart_aimd/deepmd/force.raw b/tests/cp2k/restart_aimd/deepmd/force.raw new file mode 100644 index 000000000..2d03f2c87 --- /dev/null +++ b/tests/cp2k/restart_aimd/deepmd/force.raw @@ -0,0 +1,5 @@ +-2.169162631034851074e-01 3.279730081558227539e-01 6.035397052764892578e-01 7.185621261596679688e-01 1.594181656837463379e-01 4.608764052391052246e-01 -3.765185177326202393e-01 3.857482671737670898e-01 -1.248831078410148621e-01 -6.494076848030090332e-01 1.203697919845581055e-01 -4.328375160694122314e-01 5.217282772064208984e-01 -9.955028891563415527e-01 -5.069978833198547363e-01 +-1.989514529705047607e-01 2.921981513500213623e-01 5.636984109878540039e-01 6.776738762855529785e-01 1.945625692605972290e-01 5.051451325416564941e-01 -4.636886715888977051e-01 3.652833104133605957e-01 -1.360401511192321777e-01 -7.025374770164489746e-01 9.427926689386367798e-02 -3.964312076568603516e-01 6.848884224891662598e-01 -9.483894705772399902e-01 -5.365054011344909668e-01 +-1.648406237363815308e-01 2.307343930006027222e-01 4.815881848335266113e-01 5.865107774734497070e-01 2.308490723371505737e-01 5.361675620079040527e-01 -5.500597357749938965e-01 3.308701217174530029e-01 -1.434295028448104858e-01 -7.340555787086486816e-01 5.354630947113037109e-02 -3.259690999984741211e-01 8.598077297210693359e-01 -8.481215834617614746e-01 -5.483376383781433105e-01 +-1.165429651737213135e-01 1.469107717275619507e-01 3.615300059318542480e-01 4.501595497131347656e-01 2.673597633838653564e-01 5.535713434219360352e-01 -6.303640604019165039e-01 2.890907227993011475e-01 -1.467755436897277832e-01 -7.438977956771850586e-01 -1.830625406000763178e-04 -2.249499261379241943e-01 1.038020730018615723e+00 -7.053260803222656250e-01 -5.432190895080566406e-01 +-5.708466097712516785e-02 4.539745301008224487e-02 2.101059257984161377e-01 2.773819267749786377e-01 3.029201626777648926e-01 5.577098131179809570e-01 -6.990006566047668457e-01 2.466197013854980469e-01 -1.458370834589004517e-01 -7.330569624900817871e-01 -6.438967585563659668e-02 -9.865168482065200806e-02 1.209161996841430664e+00 -5.326966047286987305e-01 -5.230426192283630371e-01 diff --git a/tests/cp2k/restart_aimd/deepmd/type.raw b/tests/cp2k/restart_aimd/deepmd/type.raw new file mode 100644 index 000000000..0b21c0d0e --- /dev/null +++ b/tests/cp2k/restart_aimd/deepmd/type.raw @@ -0,0 +1,5 @@ +0 +0 +0 +0 +1 diff --git a/tests/cp2k/restart_aimd/deepmd/type_map.raw b/tests/cp2k/restart_aimd/deepmd/type_map.raw new file mode 100644 index 000000000..35025b8b1 --- /dev/null +++ b/tests/cp2k/restart_aimd/deepmd/type_map.raw @@ -0,0 +1,2 @@ +H +C diff --git a/tests/test_cp2k_aimd_output.py b/tests/test_cp2k_aimd_output.py index 3eb0ce789..a5cc58b70 100644 --- a/tests/test_cp2k_aimd_output.py +++ b/tests/test_cp2k_aimd_output.py @@ -1,11 +1,13 @@ + +#%% import os import numpy as np import unittest from context import dpdata from comp_sys import CompLabeledSys - +#%% class TestCp2kAimdOutput(unittest.TestCase, CompLabeledSys): - def setUp (self) : + def setUp(self): self.system_1 = dpdata.LabeledSystem('cp2k/aimd',fmt='cp2k/aimd_output') self.system_2 = dpdata.LabeledSystem('cp2k/aimd/deepmd', fmt='deepmd/raw') self.places = 6 @@ -13,5 +15,30 @@ def setUp (self) : self.f_places = 6 self.v_places = 4 +class TestCp2kAimdRestartOutput(unittest.TestCase, CompLabeledSys): + def setUp(self): + self.system_1 = dpdata.LabeledSystem('cp2k/restart_aimd',fmt='cp2k/aimd_output', restart=True) + self.system_2 = dpdata.LabeledSystem('cp2k/restart_aimd/deepmd', fmt='deepmd/raw') + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 4 + +class TestCp2kAimdOutputError(unittest.TestCase): + def setUp(self): + pass + + def restart_error(self): + with self.assertRaises(AssertionError): + dpdata.LabeledSystem('cp2k/restart_aimd', fmt='cp2k/aimd_output', restart=False) + if __name__ == '__main__': unittest.main() + + +#%% +# print(1) +# system_1 = dpda.La +# system_1 = dpdata.LabeledSystem('cp2k/restart_aimd',fmt='cp2k/aimd_output', restart=True) + +# %% From 223ec89fc757614ad0ecd9892c78ca85dd53f786 Mon Sep 17 00:00:00 2001 From: ericwang6 Date: Tue, 27 Apr 2021 01:04:36 +0800 Subject: [PATCH 08/30] support read and dump multiframes for .gro file --- dpdata/gromacs/gro.py | 83 +++++++++++++++------ tests/gromacs/case_for_format_atom_name.gro | 35 +++++++++ tests/gromacs/multi_frames.gro | 24 ++++++ 3 files changed, 118 insertions(+), 24 deletions(-) create mode 100644 tests/gromacs/case_for_format_atom_name.gro create mode 100644 tests/gromacs/multi_frames.gro diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py index 6e12fb1e1..35879f873 100644 --- a/dpdata/gromacs/gro.py +++ b/dpdata/gromacs/gro.py @@ -1,11 +1,23 @@ #!/usr/bin/env python3 - +import re import numpy as np +import json +import os nm2ang = 10. +ang2nm = 0.1 +cell_idx_gmx2dp = [0, 4, 8, 1, 2, 3, 5, 6, 7] + +def _format_atom_name(atom_name): + patt = re.compile("[a-zA-Z]*") + match = re.search(patt, atom_name) + fmt_name = match.group().capitalize() + return fmt_name -def _get_line(line): +def _get_line(line, fmt_atom_name=True): atom_name = line[10:15].split()[0] + if fmt_atom_name: + atom_name = _format_atom_name(atom_name) atom_idx = int(line[15:20].split()[0]) posis = [float(line[ii:ii+8]) for ii in range(20,44,8)] posis = np.array(posis) * nm2ang @@ -29,27 +41,50 @@ def _get_cell(line): cell = cell * nm2ang return cell -def file_to_system_data(fname): - names = [] - idxs = [] - posis = [] +def file_to_system_data(fname, format_atom_name=True): + system = {'coords': [], 'cells': []} with open(fname) as fp: - fp.readline() - natoms = int(fp.readline()) - for ii in range(natoms): - n, i, p = _get_line(fp.readline()) - names.append(n) - idxs.append(i) - posis.append(p) - cell = _get_cell(fp.readline()) - posis = np.array(posis) - system = {} - system['orig'] = np.array([0, 0, 0]) - system['atom_names'] = list(set(names)) - system['atom_names'].sort() - system['atom_numbs'] = [names.count(ii) for ii in system['atom_names']] - system['atom_types'] = [system['atom_names'].index(ii) for ii in names] - system['atom_types'] = np.array(system['atom_types'], dtype = int) - system['coords'] = np.array([posis]) - system['cells'] = np.array([cell]) + frame = 0 + while True: + flag = fp.readline() + if not flag: + break + else: + frame += 1 + names = [] + idxs = [] + posis = [] + natoms = int(fp.readline()) + for ii in range(natoms): + n, i, p = _get_line(fp.readline(), fmt_atom_name=format_atom_name) + names.append(n) + idxs.append(i) + posis.append(p) + cell = _get_cell(fp.readline()) + posis = np.array(posis) + if frame == 1: + system['orig'] = np.zeros(3) + system['atom_names'] = list(set(names)) + system['atom_numbs'] = [names.count(ii) for ii in system['atom_names']] + system['atom_types'] = [system['atom_names'].index(ii) for ii in names] + system['atom_types'] = np.array(system['atom_types'], dtype = int) + system['coords'].append(posis) + system['cells'].append(cell) + system['coords'] = np.array(system['coords']) + system['cells'] = np.array(system['cells']) return system + +def from_system_data(system, f_idx=0): + ret = "" + ret += " molecule" + "\n" + n_atoms = sum(system["atom_numbs"]) + ret += " " + str(n_atoms) + "\n" + for i in range(n_atoms): + atom_type = system["atom_types"][i] + atom_name = system["atom_names"][atom_type] + coords = system["coords"][f_idx] * ang2nm + ret += "{:>5d}{:<5s}{:>5s}{:5d}{:8.3f}{:8.3f}{:8.3f}\n".format(1, "MOL", atom_name, i+1, *tuple(coords[i])) + cell = (system["cells"][f_idx].flatten() * ang2nm)[cell_idx_gmx2dp] + ret += " " + " ".join([str(x) for x in cell]) + + return ret \ No newline at end of file diff --git a/tests/gromacs/case_for_format_atom_name.gro b/tests/gromacs/case_for_format_atom_name.gro new file mode 100644 index 000000000..29b248bd4 --- /dev/null +++ b/tests/gromacs/case_for_format_atom_name.gro @@ -0,0 +1,35 @@ +ligand in water t= 0.00000 step= 0 + 32 + 1MOL C1 1 2.763 2.029 0.966 + 1MOL C2 2 2.844 2.141 0.941 + 1MOL C3 3 2.788 2.268 0.958 + 1MOL C4 4 2.653 2.285 0.991 + 1MOL C5 5 2.576 2.171 1.011 + 1MOL C6 6 2.630 2.042 1.007 + 1MOL CL1 7 2.405 2.194 1.045 + 1MOL C7 8 2.588 2.419 0.999 + 1MOL O1 9 2.558 2.474 0.894 + 1MOL N1 10 2.572 2.471 1.125 + 1MOL C8 11 2.504 2.587 1.170 + 1MOL C9 12 2.542 2.648 1.289 + 1MOL C10 13 2.461 2.753 1.336 + 1MOL N2 14 2.359 2.804 1.266 + 1MOL C11 15 2.321 2.742 1.153 + 1MOL C12 16 2.389 2.631 1.103 + 1MOL N3 17 2.217 2.806 1.082 + 1MOL C13 18 2.118 2.742 1.011 + 1MOL O2 19 2.121 2.624 0.980 + 1MOL C14 20 2.003 2.827 0.960 + 1MOL CL2 21 2.875 2.415 0.920 + 1MOL H1 22 2.026 2.932 0.936 + 1MOL H2 23 2.810 1.932 0.951 + 1MOL H3 24 2.945 2.132 0.902 + 1MOL H4 25 2.577 1.954 1.041 + 1MOL H5 26 2.608 2.408 1.196 + 1MOL H6 27 2.624 2.605 1.346 + 1MOL H7 28 2.483 2.804 1.430 + 1MOL H8 29 2.357 2.582 1.012 + 1MOL H9 30 2.203 2.904 1.105 + 1MOL H10 31 1.920 2.816 1.031 + 1MOL H11 32 1.967 2.787 0.864 + 3.24290 3.24290 2.29308 0.00000 0.00000 0.00000 0.00000 1.62145 1.62145 \ No newline at end of file diff --git a/tests/gromacs/multi_frames.gro b/tests/gromacs/multi_frames.gro new file mode 100644 index 000000000..2f16e4d6a --- /dev/null +++ b/tests/gromacs/multi_frames.gro @@ -0,0 +1,24 @@ +frame_1 +9 + 1SOL O 1 0.135 0.183 0.341 + 1SOL H 2 0.177 0.149 0.262 + 1SOL H 3 0.046 0.149 0.339 + 2SOL O 4 0.520 0.447 0.111 + 2SOL H 5 0.567 0.481 0.035 + 2SOL H 6 0.568 0.481 0.186 + 3SOL O 7 0.651 0.539 0.335 + 3SOL H 8 0.653 0.634 0.336 + 3SOL H 9 0.743 0.512 0.336 + 0.7822838765564372 0.7353572647182051 0.9036518515423753 +frame_2 +9 + 1SOL O 1 0.135 0.183 0.341 + 1SOL H 2 0.177 0.149 0.262 + 1SOL H 3 0.046 0.149 0.339 + 2SOL O 4 0.520 0.447 0.111 + 2SOL H 5 0.567 0.481 0.035 + 2SOL H 6 0.568 0.481 0.186 + 3SOL O 7 0.651 0.539 0.335 + 3SOL H 8 0.653 0.634 0.336 + 3SOL H 9 0.743 0.512 0.336 + 0.7822838765564372 0.7353572647182051 0.9036518515423753 From c660136e9afc5070591e7cc6d9d847ef96609b80 Mon Sep 17 00:00:00 2001 From: ericwang6 Date: Tue, 27 Apr 2021 01:05:29 +0800 Subject: [PATCH 09/30] add unittest case for gromacs/gro.py --- tests/test_gromacs_gro.py | 75 ++++++++++++++++++++++++++++++++++++--- 1 file changed, 71 insertions(+), 4 deletions(-) diff --git a/tests/test_gromacs_gro.py b/tests/test_gromacs_gro.py index 1acb4d27f..16070448b 100644 --- a/tests/test_gromacs_gro.py +++ b/tests/test_gromacs_gro.py @@ -5,8 +5,9 @@ class TestGromacsGro(unittest.TestCase): def test_read_file(self): - system = dpdata.System('gromacs/1h.gro') - self.assertEqual(system['atom_names'], ['H', 'O']) + system = dpdata.System('gromacs/1h.gro', type_map=['H', 'O']) + self.assertTrue('H' in system['atom_names']) + self.assertTrue('O' in system['atom_names']) self.assertEqual(system['atom_numbs'], [6, 3]) for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): self.assertEqual(system['atom_types'][cc], ii) @@ -24,8 +25,9 @@ def test_read_file(self): self.assertAlmostEqual(system['coords'][0][8][2], 3.36) def test_read_file_tri(self): - system = dpdata.System('gromacs/1h.tri.gro') - self.assertEqual(system['atom_names'], ['H', 'O']) + system = dpdata.System('gromacs/1h.tri.gro', type_map=['H', 'O']) + self.assertTrue('H' in system['atom_names']) + self.assertTrue('O' in system['atom_names']) self.assertEqual(system['atom_numbs'], [6, 3]) for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): self.assertEqual(system['atom_types'][cc], ii) @@ -44,3 +46,68 @@ def test_read_file_tri(self): self.assertAlmostEqual(system['coords'][0][8][1], 5.12) self.assertAlmostEqual(system['coords'][0][8][2], 3.36) system.to('vasp/poscar', 'POSCAR') + +class TestGromacsGroMultiFrames(unittest.TestCase): + def test_read_file(self): + system = dpdata.System('gromacs/multi_frames.gro', type_map=['H', 'O']) + self.assertTrue('H' in system['atom_names']) + self.assertTrue('O' in system['atom_names']) + self.assertEqual(system['atom_numbs'], [6, 3]) + for cc,ii in enumerate([1, 0, 0, 1, 0, 0, 1, 0, 0]): + self.assertEqual(system['atom_types'][cc], ii) + self.assertEqual(len(system['cells']), 2) + self.assertEqual(len(system['coords']), 2) + for ii in range(3): + for jj in range(3): + if ii != jj: + self.assertAlmostEqual(system['cells'][0][ii][jj], 0) # frame no.1 + self.assertAlmostEqual(system['cells'][1][ii][jj], 0) # frame no.2 + # frame no.1 + self.assertAlmostEqual(system['cells'][0][0][0], 7.822838765564372) + self.assertAlmostEqual(system['cells'][0][1][1], 7.353572647182051) + self.assertAlmostEqual(system['cells'][0][2][2], 9.036518515423753) + self.assertAlmostEqual(system['coords'][0][8][0], 7.43) + self.assertAlmostEqual(system['coords'][0][8][1], 5.12) + self.assertAlmostEqual(system['coords'][0][8][2], 3.36) + # frame no.2 + self.assertAlmostEqual(system['cells'][1][0][0], 7.822838765564372) + self.assertAlmostEqual(system['cells'][1][1][1], 7.353572647182051) + self.assertAlmostEqual(system['cells'][1][2][2], 9.036518515423753) + self.assertAlmostEqual(system['coords'][1][8][0], 7.43) + self.assertAlmostEqual(system['coords'][1][8][1], 5.12) + self.assertAlmostEqual(system['coords'][1][8][2], 3.36) + + +class TestFormatAtomName(unittest.TestCase): + def test_format_atom_name(self): + system = dpdata.System("gromacs/case_for_format_atom_name.gro", fmt='gromacs/gro', type_map=['H','C','N','O','Cl']) + self.assertEqual(system.formula, "H11C14N3O2Cl2") + + def test_no_format_atom_name(self): + system = dpdata.System("gromacs/case_for_format_atom_name.gro", fmt='gromacs/gro', format_atom_name=False) + atoms = ['CL1', 'H6', 'C4', 'C3', 'C6', 'C11', 'H10', 'C2', 'N3', 'C14', + 'H7', 'H8', 'C13', 'H2', 'H1', 'H4', 'O2', 'H9', 'O1', 'N2', 'C9', + 'H3', 'C5', 'H11', 'N1', 'C7', 'C10', 'CL2', 'H5', 'C1', 'C8','C12'] + for at in atoms: + self.assertTrue(at in system['atom_names']) + + +class TestDumpGromacsGro(unittest.TestCase): + def setUp(self): + self.system = dpdata.System('gromacs/multi_frames.gro', type_map=['H', 'O']) + + def test_dump_single_frame(self): + self.system.to_gromacs_gro('gromacs/tmp_1.gro', frame_idx=0) + tmp = dpdata.System('gromacs/tmp_1.gro', type_map=['H', 'O']) + self.assertEqual(tmp.get_nframes(), 1) + + def test_dump_multi_frames(self): + self.system.to_gromacs_gro('gromacs/tmp_2.gro') + tmp = dpdata.System('gromacs/tmp_2.gro', type_map=['H', 'O']) + self.assertEqual(tmp.get_nframes(), 2) + + def tearDown(self): + if os.path.exists('gromacs/tmp_1.gro'): + os.remove('gromacs/tmp_1.gro') + if os.path.exists('gromacs/tmp_2.gro'): + os.remove('gromacs/tmp_2.gro') From 28313fa09a9813b589157acf70894cc44c98a3da Mon Sep 17 00:00:00 2001 From: ericwang6 Date: Tue, 27 Apr 2021 01:06:40 +0800 Subject: [PATCH 10/30] add dump system to .gjf file for gaussian --- dpdata/gaussian/gjf.py | 16 ++++++++ dpdata/system.py | 91 +++++++++++++++++++++++++++++++++++++++++- 2 files changed, 105 insertions(+), 2 deletions(-) create mode 100644 dpdata/gaussian/gjf.py diff --git a/dpdata/gaussian/gjf.py b/dpdata/gaussian/gjf.py new file mode 100644 index 000000000..1e8be587c --- /dev/null +++ b/dpdata/gaussian/gjf.py @@ -0,0 +1,16 @@ +def to_gjf_string(system, frame_idx=0, header="", title="", foot="", charge=0, mult=1): + if not title: + title = system.formula + if not header: + header = "#force B3LYP/6-31G(d)" + ret = header + "\n\n" + title + "\n\n" + str(charge) + " " + str(mult) + "\n" + coord = system.data["coords"][frame_idx].reshape(-1, 3) + for atype, c in zip(system.data["atom_types"], coord): + ret += system.data["atom_names"][atype] + " " + ret += " ".join([str(x) for x in c]) + ret += "\n" + if foot: + ret += "\n" + foot + "\n" + else: + ret += "\n" + return ret \ No newline at end of file diff --git a/dpdata/system.py b/dpdata/system.py index 0af601896..abb6c061d 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -15,6 +15,7 @@ import dpdata.siesta.output import dpdata.siesta.aiMD_output import dpdata.md.pbc +import dpdata.gaussian.gjf import dpdata.gaussian.log import dpdata.amber.md import dpdata.cp2k.output @@ -622,7 +623,7 @@ def from_deepmd_raw(self, folder, type_map = None) : @register_from_funcs.register_funcs("gro") @register_from_funcs.register_funcs("gromacs/gro") - def from_gromacs_gro(self, file_name) : + def from_gromacs_gro(self, file_name, format_atom_name=True) : """ Load gromacs .gro file @@ -631,7 +632,44 @@ def from_gromacs_gro(self, file_name) : file_name : str The input file name """ - self.data = dpdata.gromacs.gro.file_to_system_data(file_name) + self.data = dpdata.gromacs.gro.file_to_system_data(file_name, format_atom_name=format_atom_name) + + @register_to_funcs.register_funcs("gromacs/string") + def to_gromacs_string(self, frame_idx=-1): + """ + Dump the system in gromacs .gro format string + + Parameters + ---------- + frame_idx : int + The index of the frame to dump + """ + assert(frame_idx < len(self.data['coords'])) + if frame_idx == -1: + strs = [] + for idx in range(self.get_nframes()): + gro_str = dpdata.gromacs.gro.from_system_data(self.data, f_idx=idx) + strs.append(gro_str) + return "\n".join(strs) + else: + gro_str = dpdata.gromacs.gro.from_system_data(self.data, f_idx=frame_idx) + return gro_str + + @register_to_funcs.register_funcs("gromacs/gro") + def to_gromacs_gro(self, file_name, frame_idx=-1): + """ + Dump the system in gromacs .gro format + + Parameters + ---------- + file_name : str + The output file name + frame_idx : int + The index of the frame to dump + """ + gro_str=self.to_gromacs_string(frame_idx=frame_idx) + with open(file_name, 'w') as fp: + fp.write(gro_str) @register_to_funcs.register_funcs("deepmd/npy") def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) : @@ -709,7 +747,56 @@ def to_pwmat_atomconfig(self, file_name, frame_idx = 0) : w_str = dpdata.pwmat.atomconfig.from_system_data(self.data, frame_idx) with open(file_name, 'w') as fp: fp.write(w_str) + + @register_to_funcs.register_funcs("gaussian/str") + def to_gaussian_str(self, frame_idx=0, header="", title="", foot="", charge=0, mult=1): + """ + Write input file for gaussian + + Parameters + ---------- + frame_idx: int + The index of the frame to specify molecule geometry + header: str + The gaussian input file headers, include link0 and route section + title: str + The title section of gaussian input file + foot: str + Additional section for 'Opt=ModRedundant' keyword + charge: int + The charge of molecule + mult: int + The multiplicity of molecule + """ + assert frame_idx < self.get_nframes() + ret = dpdata.gaussian.gjf.to_gjf_string(self, frame_idx, header, title, foot, charge, mult) + + return ret + + @register_to_funcs.register_funcs("gaussian/gjf") + def to_gaussian_gjf(self, gjf_file, frame_idx=0, header="", title="", foot="", charge=0, mult=1): + """ + Write input file for gaussian + Parameters + ---------- + gjf_file: str + The path of .gjf file to write + frame_idx: int + The index of the frame to specify molecule geometry + header: str + The gaussian input file headers, include link0 and route section + title: str + The title section of gaussian input file + foot: str + Additional section for 'Opt=ModRedundant' keyword + charge: int + The charge of molecule + mult: int + The multiplicity of molecule + """ + with open(gjf_file, 'w+') as f: + f.write(self.to_gaussian_str(frame_idx, header, title, foot, charge, mult)) def affine_map(self, trans, f_idx = 0) : assert(np.linalg.det(trans) != 0) From 0a2de6857ed01fd1cdf6a2ce6a6ac49e1cf02dea Mon Sep 17 00:00:00 2001 From: ericwang6 Date: Tue, 27 Apr 2021 01:07:25 +0800 Subject: [PATCH 11/30] add unittest case for write .gjf file --- tests/test_gaussian_gjf.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100644 tests/test_gaussian_gjf.py diff --git a/tests/test_gaussian_gjf.py b/tests/test_gaussian_gjf.py new file mode 100644 index 000000000..b2c1737d3 --- /dev/null +++ b/tests/test_gaussian_gjf.py @@ -0,0 +1,16 @@ +import os +import unittest +from context import dpdata + + +class TestDumpGaussianGjf(unittest.TestCase): + def setUp(self): + self.system = dpdata.LabeledSystem('gaussian/methane.gaussianlog', + fmt = 'gaussian/log') + + def test_dump_to_gjf(self): + self.system.to_gaussian_gjf("gaussian/tmp.gjf") + + def tearDown(self): + if os.path.exists('gaussian/tmp.gjf'): + os.remove('gaussian/tmp.gjf') \ No newline at end of file From cca873d35c6e2bed3012a047ae2b4ae89f54fb16 Mon Sep 17 00:00:00 2001 From: ericwang6 Date: Tue, 27 Apr 2021 01:07:51 +0800 Subject: [PATCH 12/30] support multi-frames for .gro file --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 8dd9c8649..1f4b33387 100644 --- a/README.md +++ b/README.md @@ -78,7 +78,7 @@ The `System` or `LabeledSystem` can be constructed from the following file forma | PWmat | movement | True | True | LabeledSystem | 'pwmat/movement' | | PWmat | OUT.MLMD | True | True | LabeledSystem | 'pwmat/out.mlmd' | | Amber | multi | True | True | LabeledSystem | 'amber/md' | -| Gromacs | gro | False | False | System | 'gromacs/gro' | +| Gromacs | gro | True | False | System | 'gromacs/gro' | The Class `dpdata.MultiSystems` can read data from a dir which may contains many files of different systems, or from single xyz file which contains different systems. From 2435d63386adcf2000b513d25f507122ac533900 Mon Sep 17 00:00:00 2001 From: Ericwang6 <63655850+Ericwang6@users.noreply.github.com> Date: Tue, 27 Apr 2021 10:50:20 +0800 Subject: [PATCH 13/30] change ang2nm = 0.1 to ang2nm = 1 / nm2ang --- dpdata/gromacs/gro.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py index 35879f873..90cc4096d 100644 --- a/dpdata/gromacs/gro.py +++ b/dpdata/gromacs/gro.py @@ -5,7 +5,7 @@ import os nm2ang = 10. -ang2nm = 0.1 +ang2nm = 1 / nm2ang cell_idx_gmx2dp = [0, 4, 8, 1, 2, 3, 5, 6, 7] def _format_atom_name(atom_name): @@ -87,4 +87,4 @@ def from_system_data(system, f_idx=0): cell = (system["cells"][f_idx].flatten() * ang2nm)[cell_idx_gmx2dp] ret += " " + " ".join([str(x) for x in cell]) - return ret \ No newline at end of file + return ret From ff46250b0dc6f2cc466696073ed2ef883141965e Mon Sep 17 00:00:00 2001 From: Ericwang6 <63655850+Ericwang6@users.noreply.github.com> Date: Tue, 27 Apr 2021 10:51:59 +0800 Subject: [PATCH 14/30] Update gro.py --- dpdata/gromacs/gro.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py index 90cc4096d..b2473a03b 100644 --- a/dpdata/gromacs/gro.py +++ b/dpdata/gromacs/gro.py @@ -5,7 +5,7 @@ import os nm2ang = 10. -ang2nm = 1 / nm2ang +ang2nm = 1. / nm2ang cell_idx_gmx2dp = [0, 4, 8, 1, 2, 3, 5, 6, 7] def _format_atom_name(atom_name): From 32993e48d1c6e7232a19a1f046145c6325673a4e Mon Sep 17 00:00:00 2001 From: Ericwang6 Date: Tue, 27 Apr 2021 11:26:05 +0800 Subject: [PATCH 15/30] modify ang2nm --- dpdata/gromacs/gro.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/gromacs/gro.py b/dpdata/gromacs/gro.py index 35879f873..081851d3f 100644 --- a/dpdata/gromacs/gro.py +++ b/dpdata/gromacs/gro.py @@ -5,7 +5,7 @@ import os nm2ang = 10. -ang2nm = 0.1 +ang2nm = 1. / nm2ang cell_idx_gmx2dp = [0, 4, 8, 1, 2, 3, 5, 6, 7] def _format_atom_name(atom_name): From c4796fcdf6eb5ff4ae1ac055da544e63c4a44825 Mon Sep 17 00:00:00 2001 From: Ericwang6 Date: Tue, 27 Apr 2021 11:27:23 +0800 Subject: [PATCH 16/30] add doc string --- dpdata/gaussian/gjf.py | 20 ++++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/dpdata/gaussian/gjf.py b/dpdata/gaussian/gjf.py index 1e8be587c..0c3641034 100644 --- a/dpdata/gaussian/gjf.py +++ b/dpdata/gaussian/gjf.py @@ -1,4 +1,24 @@ def to_gjf_string(system, frame_idx=0, header="", title="", foot="", charge=0, mult=1): + ''' + Generate a string that can be written to a Gaussian input file, please refer to https://gaussian.com/input/?tabid=2 for more information on syntax of Gaussian input files. + + Parameters + -------- + system : dpdata.System + The system to write a gaussian input file + frame_idx : int + The index of frame to specify molecule geometry + header : str + The route section (# lines) and link-0 commands (% commands) + title : str + The title section of .gjf files + foot : str + The modifications to coordinates, used when Opt=ModRedundant + charge : int + The charge of the system + mult : int + The multiplicity of the system + ''' if not title: title = system.formula if not header: From b75bb3d4e39c012747799168dfc62f5dac50b7f1 Mon Sep 17 00:00:00 2001 From: Ericwang6 Date: Tue, 27 Apr 2021 11:28:29 +0800 Subject: [PATCH 17/30] merge gromacs/string, gaussian/string to gromacs/gro, gaussian/gjf --- dpdata/system.py | 96 +++++++++++++++++------------------------------- 1 file changed, 34 insertions(+), 62 deletions(-) diff --git a/dpdata/system.py b/dpdata/system.py index abb6c061d..763bc5bd8 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -634,13 +634,15 @@ def from_gromacs_gro(self, file_name, format_atom_name=True) : """ self.data = dpdata.gromacs.gro.file_to_system_data(file_name, format_atom_name=format_atom_name) - @register_to_funcs.register_funcs("gromacs/string") - def to_gromacs_string(self, frame_idx=-1): + @register_to_funcs.register_funcs("gromacs/gro") + def to_gromacs_gro(self, file_name=None, frame_idx=-1): """ - Dump the system in gromacs .gro format string - + Dump the system in gromacs .gro format + Parameters ---------- + file_name : str or None + The output file name. If None, return the file content as a string frame_idx : int The index of the frame to dump """ @@ -650,26 +652,15 @@ def to_gromacs_string(self, frame_idx=-1): for idx in range(self.get_nframes()): gro_str = dpdata.gromacs.gro.from_system_data(self.data, f_idx=idx) strs.append(gro_str) - return "\n".join(strs) + gro_str = "\n".join(strs) else: gro_str = dpdata.gromacs.gro.from_system_data(self.data, f_idx=frame_idx) + + if file_name is None: return gro_str - - @register_to_funcs.register_funcs("gromacs/gro") - def to_gromacs_gro(self, file_name, frame_idx=-1): - """ - Dump the system in gromacs .gro format - - Parameters - ---------- - file_name : str - The output file name - frame_idx : int - The index of the frame to dump - """ - gro_str=self.to_gromacs_string(frame_idx=frame_idx) - with open(file_name, 'w') as fp: - fp.write(gro_str) + else: + with open(file_name, 'w+') as fp: + fp.write(gro_str) @register_to_funcs.register_funcs("deepmd/npy") def to_deepmd_npy(self, folder, set_size = 5000, prec=np.float32) : @@ -748,55 +739,36 @@ def to_pwmat_atomconfig(self, file_name, frame_idx = 0) : with open(file_name, 'w') as fp: fp.write(w_str) - @register_to_funcs.register_funcs("gaussian/str") - def to_gaussian_str(self, frame_idx=0, header="", title="", foot="", charge=0, mult=1): + @register_to_funcs.register_funcs("gaussian/gjf") + def to_gaussian_gjf(self, gjf_file=None, frame_idx=0, header="", title="", foot="", charge=0, mult=1): """ - Write input file for gaussian + Write input file for Gaussian. Please refer to https://gaussian.com/input/?tabid=2 for more information on syntax of Gaussian input files. Parameters ---------- - frame_idx: int - The index of the frame to specify molecule geometry - header: str - The gaussian input file headers, include link0 and route section - title: str - The title section of gaussian input file - foot: str - Additional section for 'Opt=ModRedundant' keyword - charge: int - The charge of molecule - mult: int - The multiplicity of molecule + gjf_file : str or None + The file to write. If None, return the file's content as a string + frame_idx : int + The index of frame to specify molecule geometry + header : str + The route section (# lines) and link-0 commands (% commands) + title : str + The title section of .gjf files + foot : str + The modifications to coordinates, used when Opt=ModRedundant + charge : int + The charge of the system + mult : int + The multiplicity of the system """ assert frame_idx < self.get_nframes() ret = dpdata.gaussian.gjf.to_gjf_string(self, frame_idx, header, title, foot, charge, mult) - return ret - - @register_to_funcs.register_funcs("gaussian/gjf") - def to_gaussian_gjf(self, gjf_file, frame_idx=0, header="", title="", foot="", charge=0, mult=1): - """ - Write input file for gaussian - - Parameters - ---------- - gjf_file: str - The path of .gjf file to write - frame_idx: int - The index of the frame to specify molecule geometry - header: str - The gaussian input file headers, include link0 and route section - title: str - The title section of gaussian input file - foot: str - Additional section for 'Opt=ModRedundant' keyword - charge: int - The charge of molecule - mult: int - The multiplicity of molecule - """ - with open(gjf_file, 'w+') as f: - f.write(self.to_gaussian_str(frame_idx, header, title, foot, charge, mult)) + if gjf_file is None: + return ret + else: + with open(gjf_file, 'w+') as f: + f.write(ret) def affine_map(self, trans, f_idx = 0) : assert(np.linalg.det(trans) != 0) From 2d2d43db4b5069734aef78095424212a5105274e Mon Sep 17 00:00:00 2001 From: Ericwang6 Date: Wed, 28 Apr 2021 00:00:28 +0800 Subject: [PATCH 18/30] add test for write gjf files --- tests/test_gaussian_gjf.py | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/tests/test_gaussian_gjf.py b/tests/test_gaussian_gjf.py index b2c1737d3..08a0fae00 100644 --- a/tests/test_gaussian_gjf.py +++ b/tests/test_gaussian_gjf.py @@ -10,6 +10,27 @@ def setUp(self): def test_dump_to_gjf(self): self.system.to_gaussian_gjf("gaussian/tmp.gjf") + with open("gaussian/tmp.gjf") as f: + header = f.readline().strip() + f.readline() + title = f.readline().strip() + f.readline() + charge, mult = (int(x) for x in f.readline().strip().split()) + atoms = [] + coords = [] + for ii in range(5): + line = f.readline().strip().split() + atoms.append(line[0]) + coords.append([float(x) for x in line[1:]]) + + self.assertEqual(header, "#force B3LYP/6-31G(d)") + self.assertEqual(title, self.system.formula) + self.assertEqual(charge, 0) + self.assertEqual(mult, 1) + self.assertEqual(atoms, ['C', 'H', 'H', 'H', 'H']) + for i in range(self.system['coords'].shape[1]): + for j in range(3): + self.assertAlmostEqual(coords[i][j], self.system['coords'][0][i][j]) def tearDown(self): if os.path.exists('gaussian/tmp.gjf'): From c806a0a04383858a6d94836d023d626af56aa392 Mon Sep 17 00:00:00 2001 From: Ericwang6 Date: Thu, 29 Apr 2021 20:40:11 +0800 Subject: [PATCH 19/30] support read and dump multiframes for .gro file --- dpdata/system.py | 31 ------------------------------- 1 file changed, 31 deletions(-) diff --git a/dpdata/system.py b/dpdata/system.py index 763bc5bd8..5db810396 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -15,7 +15,6 @@ import dpdata.siesta.output import dpdata.siesta.aiMD_output import dpdata.md.pbc -import dpdata.gaussian.gjf import dpdata.gaussian.log import dpdata.amber.md import dpdata.cp2k.output @@ -738,37 +737,7 @@ def to_pwmat_atomconfig(self, file_name, frame_idx = 0) : w_str = dpdata.pwmat.atomconfig.from_system_data(self.data, frame_idx) with open(file_name, 'w') as fp: fp.write(w_str) - - @register_to_funcs.register_funcs("gaussian/gjf") - def to_gaussian_gjf(self, gjf_file=None, frame_idx=0, header="", title="", foot="", charge=0, mult=1): - """ - Write input file for Gaussian. Please refer to https://gaussian.com/input/?tabid=2 for more information on syntax of Gaussian input files. - Parameters - ---------- - gjf_file : str or None - The file to write. If None, return the file's content as a string - frame_idx : int - The index of frame to specify molecule geometry - header : str - The route section (# lines) and link-0 commands (% commands) - title : str - The title section of .gjf files - foot : str - The modifications to coordinates, used when Opt=ModRedundant - charge : int - The charge of the system - mult : int - The multiplicity of the system - """ - assert frame_idx < self.get_nframes() - ret = dpdata.gaussian.gjf.to_gjf_string(self, frame_idx, header, title, foot, charge, mult) - - if gjf_file is None: - return ret - else: - with open(gjf_file, 'w+') as f: - f.write(ret) def affine_map(self, trans, f_idx = 0) : assert(np.linalg.det(trans) != 0) From 471de612efdb38f2e09a16d7ee0e9956b6da1791 Mon Sep 17 00:00:00 2001 From: Ericwang6 Date: Thu, 29 Apr 2021 20:42:55 +0800 Subject: [PATCH 20/30] remove not fully developed support for .gjf file --- dpdata/gaussian/gjf.py | 36 ------------------------------------ tests/test_gaussian_gjf.py | 37 ------------------------------------- 2 files changed, 73 deletions(-) delete mode 100644 dpdata/gaussian/gjf.py delete mode 100644 tests/test_gaussian_gjf.py diff --git a/dpdata/gaussian/gjf.py b/dpdata/gaussian/gjf.py deleted file mode 100644 index 0c3641034..000000000 --- a/dpdata/gaussian/gjf.py +++ /dev/null @@ -1,36 +0,0 @@ -def to_gjf_string(system, frame_idx=0, header="", title="", foot="", charge=0, mult=1): - ''' - Generate a string that can be written to a Gaussian input file, please refer to https://gaussian.com/input/?tabid=2 for more information on syntax of Gaussian input files. - - Parameters - -------- - system : dpdata.System - The system to write a gaussian input file - frame_idx : int - The index of frame to specify molecule geometry - header : str - The route section (# lines) and link-0 commands (% commands) - title : str - The title section of .gjf files - foot : str - The modifications to coordinates, used when Opt=ModRedundant - charge : int - The charge of the system - mult : int - The multiplicity of the system - ''' - if not title: - title = system.formula - if not header: - header = "#force B3LYP/6-31G(d)" - ret = header + "\n\n" + title + "\n\n" + str(charge) + " " + str(mult) + "\n" - coord = system.data["coords"][frame_idx].reshape(-1, 3) - for atype, c in zip(system.data["atom_types"], coord): - ret += system.data["atom_names"][atype] + " " - ret += " ".join([str(x) for x in c]) - ret += "\n" - if foot: - ret += "\n" + foot + "\n" - else: - ret += "\n" - return ret \ No newline at end of file diff --git a/tests/test_gaussian_gjf.py b/tests/test_gaussian_gjf.py deleted file mode 100644 index 08a0fae00..000000000 --- a/tests/test_gaussian_gjf.py +++ /dev/null @@ -1,37 +0,0 @@ -import os -import unittest -from context import dpdata - - -class TestDumpGaussianGjf(unittest.TestCase): - def setUp(self): - self.system = dpdata.LabeledSystem('gaussian/methane.gaussianlog', - fmt = 'gaussian/log') - - def test_dump_to_gjf(self): - self.system.to_gaussian_gjf("gaussian/tmp.gjf") - with open("gaussian/tmp.gjf") as f: - header = f.readline().strip() - f.readline() - title = f.readline().strip() - f.readline() - charge, mult = (int(x) for x in f.readline().strip().split()) - atoms = [] - coords = [] - for ii in range(5): - line = f.readline().strip().split() - atoms.append(line[0]) - coords.append([float(x) for x in line[1:]]) - - self.assertEqual(header, "#force B3LYP/6-31G(d)") - self.assertEqual(title, self.system.formula) - self.assertEqual(charge, 0) - self.assertEqual(mult, 1) - self.assertEqual(atoms, ['C', 'H', 'H', 'H', 'H']) - for i in range(self.system['coords'].shape[1]): - for j in range(3): - self.assertAlmostEqual(coords[i][j], self.system['coords'][0][i][j]) - - def tearDown(self): - if os.path.exists('gaussian/tmp.gjf'): - os.remove('gaussian/tmp.gjf') \ No newline at end of file From 3004d494c78554200409fcf6d1310c592de24f74 Mon Sep 17 00:00:00 2001 From: AnguseZhang <529133328@qq.com> Date: Thu, 6 May 2021 11:53:23 +0800 Subject: [PATCH 21/30] Remove os.mknod in deepmd/dump method os.mknod is not supported for MacOS and Windows. --- dpdata/deepmd/raw.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/dpdata/deepmd/raw.py b/dpdata/deepmd/raw.py index 039b3b787..2258ce13e 100644 --- a/dpdata/deepmd/raw.py +++ b/dpdata/deepmd/raw.py @@ -74,5 +74,7 @@ def dump (folder, data) : except OSError: pass if data.get("nopbc", False): - os.mknod(os.path.join(folder, "nopbc")) + #os.mknod(os.path.join(folder, "nopbc")) + with open(os.path.join(folder, "nopbc"), "w") as fw_nopbc: + fw_nopbc.write("") From 63b760ab43a8d905e0f34e3968fdc09fa6c4ffea Mon Sep 17 00:00:00 2001 From: AnguseZhang <529133328@qq.com> Date: Thu, 6 May 2021 11:57:49 +0800 Subject: [PATCH 22/30] Remove os.mknod in deepmd/comp.py --- dpdata/deepmd/comp.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py index 449da62e6..e36e16082 100644 --- a/dpdata/deepmd/comp.py +++ b/dpdata/deepmd/comp.py @@ -110,5 +110,7 @@ def dump(folder, except OSError: pass if data.get("nopbc", False): - os.mknod(os.path.join(folder, "nopbc")) + #os.mknod(os.path.join(folder, "nopbc")) + with open(os.path.join(folder, "nopbc"), "w") as fw_nopbc: + fw_nopbc.write("") From 823fa60680d676d06e3fe9802b762ec467dc9c78 Mon Sep 17 00:00:00 2001 From: AnguseZhang <529133328@qq.com> Date: Sat, 8 May 2021 00:21:28 +0800 Subject: [PATCH 23/30] Fix TITEL bugs when reading VASP6's OUTCAR --- dpdata/vasp/outcar.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index 0475354e6..b382a99e0 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -5,7 +5,7 @@ def system_info (lines, type_idx_zero = False) : atom_numbs = None nelm = None for ii in lines: - if 'TITEL =' in ii : + if 'TITEL' in ii : # get atom names from POTCAR info, tested only for PAW_PBE ... _ii=ii.split()[3] if '_' in _ii: @@ -13,9 +13,9 @@ def system_info (lines, type_idx_zero = False) : atom_names.append(_ii.split('_')[0]) else: atom_names.append(_ii) - elif 'NELM' in ii : + elif 'NELM' in ii and nelm == None: + # will read only first nelm nelm = int(ii.split()[2][:-1]) - break; elif 'ions per type' in ii : atom_numbs_ = [int(s) for s in ii.split()[4:]] if atom_numbs is None : From 3a91d7a7aa5f8c83f688ce2b1676912aa7eb0b8d Mon Sep 17 00:00:00 2001 From: AnguseZhang <529133328@qq.com> Date: Sat, 8 May 2021 01:35:30 +0800 Subject: [PATCH 24/30] Fix nelm reading. --- dpdata/vasp/outcar.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/vasp/outcar.py b/dpdata/vasp/outcar.py index b382a99e0..a99332603 100644 --- a/dpdata/vasp/outcar.py +++ b/dpdata/vasp/outcar.py @@ -15,7 +15,7 @@ def system_info (lines, type_idx_zero = False) : atom_names.append(_ii) elif 'NELM' in ii and nelm == None: # will read only first nelm - nelm = int(ii.split()[2][:-1]) + nelm = int(ii.split()[2].rstrip(";")) elif 'ions per type' in ii : atom_numbs_ = [int(s) for s in ii.split()[4:]] if atom_numbs is None : From d91af655555af03a70f1c043f41d665249752da3 Mon Sep 17 00:00:00 2001 From: AnguseZhang <529133328@qq.com> Date: Sat, 8 May 2021 18:16:24 +0800 Subject: [PATCH 25/30] Replace os.mknod in nopbc --- dpdata/deepmd/comp.py | 3 +-- dpdata/deepmd/raw.py | 3 +-- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py index e36e16082..f8a367f8e 100644 --- a/dpdata/deepmd/comp.py +++ b/dpdata/deepmd/comp.py @@ -110,7 +110,6 @@ def dump(folder, except OSError: pass if data.get("nopbc", False): - #os.mknod(os.path.join(folder, "nopbc")) with open(os.path.join(folder, "nopbc"), "w") as fw_nopbc: - fw_nopbc.write("") + pass diff --git a/dpdata/deepmd/raw.py b/dpdata/deepmd/raw.py index 2258ce13e..c897f377c 100644 --- a/dpdata/deepmd/raw.py +++ b/dpdata/deepmd/raw.py @@ -74,7 +74,6 @@ def dump (folder, data) : except OSError: pass if data.get("nopbc", False): - #os.mknod(os.path.join(folder, "nopbc")) with open(os.path.join(folder, "nopbc"), "w") as fw_nopbc: - fw_nopbc.write("") + pass From fa6a213a27fe9077d11ac590cc7778f6e5270602 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 10 May 2021 01:56:59 -0400 Subject: [PATCH 26/30] enhance and add several Amber-related functions (#135) * add some useful functions: pick_atom_idx, correction * pick_atom_idx for MultiSystems * fix bugs * move all constants to one file * load amber energy from mdout file if mden file does not exist * add remove_atom_names function; bugfix * add nopbc.setter * use_element_symbols for amber * pick_by_amber_mask * fix bugs * make constants more accurate * fix tests * fix bug * System from amber * Revert "fix tests" This reverts commit 9f65fac8f0b6f361218616fdaa994e1f3d3c502b. * Revert "make constants more accurate" This reverts commit 43947eba61b88b7e61dfa3cbc9769816a03c686c. * Revert "move all constants to one file" This reverts commit 5a85a7868724536abff70b97538b6dd01d8ea0e3. * add tests and fix bugs * add extras_require * split unittests Co-authored-by: Han Wang --- .github/workflows/test.yml | 2 +- dpdata/amber/mask.py | 35 + dpdata/amber/md.py | 75 +- dpdata/system.py | 165 +- setup.py | 4 + .../corr/dataset/C6H11HW192O6OW96P1/nopbc | 0 .../C6H11HW192O6OW96P1/set.000/box.npy | Bin 0 -> 164 bytes .../C6H11HW192O6OW96P1/set.000/coord.npy | Bin 0 -> 3872 bytes .../C6H11HW192O6OW96P1/set.000/energy.npy | Bin 0 -> 132 bytes .../C6H11HW192O6OW96P1/set.000/force.npy | Bin 0 -> 3872 bytes .../corr/dataset/C6H11HW192O6OW96P1/type.raw | 312 + .../dataset/C6H11HW192O6OW96P1/type_map.raw | 6 + .../dp_amber_mask/C6EP0H11HW192O6OW96P1/nopbc | 0 .../C6EP0H11HW192O6OW96P1/set.000/box.npy | Bin 0 -> 164 bytes .../C6EP0H11HW192O6OW96P1/set.000/coord.npy | Bin 0 -> 3872 bytes .../C6EP0H11HW192O6OW96P1/set.000/energy.npy | Bin 0 -> 132 bytes .../C6EP0H11HW192O6OW96P1/set.000/force.npy | Bin 0 -> 3872 bytes .../C6EP0H11HW192O6OW96P1/type.raw | 312 + .../C6EP0H11HW192O6OW96P1/type_map.raw | 7 + tests/amber/corr/dp_corr/set.000/box.npy | Bin 0 -> 164 bytes tests/amber/corr/dp_corr/set.000/coord.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_corr/set.000/energy.npy | Bin 0 -> 132 bytes tests/amber/corr/dp_corr/set.000/force.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_corr/type.raw | 6064 ++++++++ tests/amber/corr/dp_corr/type_map.raw | 7 + tests/amber/corr/dp_hl/set.000/box.npy | Bin 0 -> 164 bytes tests/amber/corr/dp_hl/set.000/coord.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_hl/set.000/energy.npy | Bin 0 -> 132 bytes tests/amber/corr/dp_hl/set.000/force.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_hl/type.raw | 6064 ++++++++ tests/amber/corr/dp_hl/type_map.raw | 7 + tests/amber/corr/dp_ll/set.000/box.npy | Bin 0 -> 164 bytes tests/amber/corr/dp_ll/set.000/coord.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_ll/set.000/energy.npy | Bin 0 -> 132 bytes tests/amber/corr/dp_ll/set.000/force.npy | Bin 0 -> 72896 bytes tests/amber/corr/dp_ll/type.raw | 6064 ++++++++ tests/amber/corr/dp_ll/type_map.raw | 7 + tests/amber/corr/high_level.mdfrc | Bin 0 -> 73252 bytes tests/amber/corr/high_level.mdout | 500 + tests/amber/corr/low_level.mdfrc | Bin 0 -> 73252 bytes tests/amber/corr/low_level.mdout | 508 + tests/amber/corr/qmmm.parm7 | 12895 ++++++++++++++++ tests/amber/corr/rc.nc | Bin 0 -> 97988 bytes tests/comp_sys.py | 15 +- tests/test_amber_md.py | 17 +- tests/test_corr.py | 32 + tests/test_multisystems.py | 11 +- tests/test_pick_atom_idx.py | 41 + tests/test_remove_atom_names.py | 16 + 49 files changed, 33133 insertions(+), 33 deletions(-) create mode 100644 dpdata/amber/mask.py create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/nopbc create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/box.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/coord.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/energy.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/set.000/force.npy create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/type.raw create mode 100644 tests/amber/corr/dataset/C6H11HW192O6OW96P1/type_map.raw create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/nopbc create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/box.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/coord.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/energy.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/set.000/force.npy create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/type.raw create mode 100644 tests/amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1/type_map.raw create mode 100644 tests/amber/corr/dp_corr/set.000/box.npy create mode 100644 tests/amber/corr/dp_corr/set.000/coord.npy create mode 100644 tests/amber/corr/dp_corr/set.000/energy.npy create mode 100644 tests/amber/corr/dp_corr/set.000/force.npy create mode 100644 tests/amber/corr/dp_corr/type.raw create mode 100644 tests/amber/corr/dp_corr/type_map.raw create mode 100644 tests/amber/corr/dp_hl/set.000/box.npy create mode 100644 tests/amber/corr/dp_hl/set.000/coord.npy create mode 100644 tests/amber/corr/dp_hl/set.000/energy.npy create mode 100644 tests/amber/corr/dp_hl/set.000/force.npy create mode 100644 tests/amber/corr/dp_hl/type.raw create mode 100644 tests/amber/corr/dp_hl/type_map.raw create mode 100644 tests/amber/corr/dp_ll/set.000/box.npy create mode 100644 tests/amber/corr/dp_ll/set.000/coord.npy create mode 100644 tests/amber/corr/dp_ll/set.000/energy.npy create mode 100644 tests/amber/corr/dp_ll/set.000/force.npy create mode 100644 tests/amber/corr/dp_ll/type.raw create mode 100644 tests/amber/corr/dp_ll/type_map.raw create mode 100644 tests/amber/corr/high_level.mdfrc create mode 100644 tests/amber/corr/high_level.mdout create mode 100644 tests/amber/corr/low_level.mdfrc create mode 100644 tests/amber/corr/low_level.mdout create mode 100644 tests/amber/corr/qmmm.parm7 create mode 100644 tests/amber/corr/rc.nc create mode 100644 tests/test_corr.py create mode 100644 tests/test_pick_atom_idx.py create mode 100644 tests/test_remove_atom_names.py diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 3f805dd1a..45c97af79 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -18,7 +18,7 @@ jobs: with: python-version: ${{ matrix.python-version }} - name: Install dependencies - run: pip install . coverage codecov + run: pip install .[amber] coverage codecov - name: Test run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - run: codecov diff --git a/dpdata/amber/mask.py b/dpdata/amber/mask.py new file mode 100644 index 000000000..99a7d3d3e --- /dev/null +++ b/dpdata/amber/mask.py @@ -0,0 +1,35 @@ +"""Amber mask""" +try: + import parmed +except ImportError: + pass + +def pick_by_amber_mask(param, maskstr, coords=None): + """Pick atoms by amber masks + + Parameters + ---------- + param: str or parmed.Structure + filename of Amber param file or parmed.Structure + maskstr: str + Amber masks + coords: np.ndarray (optional) + frame coordinates, shape: N*3 + """ + parm = load_param_file(param) + if coords is not None: + parm.initialize_topology(xyz=coords) + sele = [] + if len(maskstr) > 0: + newmaskstr = maskstr.replace("@0", "!@*") + sele = [parm.atoms[i].idx for i in parmed.amber.mask.AmberMask( + parm, newmaskstr).Selected()] + return sele + +def load_param_file(param_file): + if isinstance(param_file, str): + return parmed.load_file(param_file) + elif isinstance(param_file, parmed.Structure): + return param_file + else: + raise RuntimeError("Unsupported structure") diff --git a/dpdata/amber/md.py b/dpdata/amber/md.py index a87e83621..eb9d21b9f 100644 --- a/dpdata/amber/md.py +++ b/dpdata/amber/md.py @@ -1,28 +1,47 @@ import re +import os from scipy.io import netcdf import numpy as np +from dpdata.amber.mask import pick_by_amber_mask kcalmol2eV= 0.04336410390059322 +symbols = ['X', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og'] energy_convert = kcalmol2eV force_convert = energy_convert -def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): +def read_amber_traj(parm7_file, nc_file, mdfrc_file=None, mden_file = None, mdout_file = None, + use_element_symbols=None, labeled=True, + ): """The amber trajectory includes: * nc, NetCDF format, stores coordinates * mdfrc, NetCDF format, stores forces - * mden, text format, stores energies + * mden (optional), text format, stores energies + * mdout (optional), text format, may store energies if there is no mden_file * parm7, text format, stores types + + Parameters + ---------- + parm7_file, nc_file, mdfrc_file, mden_file, mdout_file: + filenames + use_element_symbols: None or list or str + If use_element_symbols is a list of atom indexes, these atoms will use element symbols + instead of amber types. For example, a ligand will use C, H, O, N, and so on + instead of h1, hc, o, os, and so on. + IF use_element_symbols is str, it will be considered as Amber mask. """ - flag=False + flag_atom_type = False + flag_atom_numb = False amber_types = [] + atomic_number = [] with open(parm7_file) as f: for line in f: if line.startswith("%FLAG"): - flag = line.startswith("%FLAG AMBER_ATOM_TYPE") - elif flag: + flag_atom_type = line.startswith("%FLAG AMBER_ATOM_TYPE") + flag_atom_numb = (use_element_symbols is not None) and line.startswith("%FLAG ATOMIC_NUMBER") + elif flag_atom_type or flag_atom_numb: if line.startswith("%FORMAT"): fmt = re.findall(r'\d+', line) fmt0 = int(fmt[0]) @@ -33,7 +52,16 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): end_index = (ii + 1) * fmt1 if end_index >= len(line): continue - amber_types.append(line[start_index:end_index].strip()) + content = line[start_index:end_index].strip() + if flag_atom_type: + amber_types.append(content) + elif flag_atom_numb: + atomic_number.append(int(content)) + if use_element_symbols is not None: + if isinstance(use_element_symbols, str): + use_element_symbols = pick_by_amber_mask(parm7_file, use_element_symbols) + for ii in use_element_symbols: + amber_types[ii] = symbols[atomic_number[ii]] with netcdf.netcdf_file(nc_file, 'r') as f: coords = np.array(f.variables["coordinates"][:]) @@ -49,17 +77,27 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): else: raise RuntimeError("Unsupported cells") - with netcdf.netcdf_file(mdfrc_file, 'r') as f: - forces = np.array(f.variables["forces"][:]) + if labeled: + with netcdf.netcdf_file(mdfrc_file, 'r') as f: + forces = np.array(f.variables["forces"][:]) - # energy - energies = [] - with open(mden_file) as f: - for line in f: - if line.startswith("L6"): - s = line.split() - if s[2] != "E_pot": - energies.append(float(s[2])) + # load energy from mden_file or mdout_file + energies = [] + if mden_file is not None and os.path.isfile(mden_file): + with open(mden_file) as f: + for line in f: + if line.startswith("L6"): + s = line.split() + if s[2] != "E_pot": + energies.append(float(s[2])) + elif mdout_file is not None and os.path.isfile(mdout_file): + with open(mdout_file) as f: + for line in f: + if "EPtot" in line: + s = line.split() + energies.append(float(s[-1])) + else: + raise RuntimeError("Please provide one of mden_file and mdout_file") atom_names, atom_types, atom_numbs = np.unique(amber_types, return_inverse=True, return_counts=True) @@ -67,8 +105,9 @@ def read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file): data['atom_names'] = list(atom_names) data['atom_numbs'] = list(atom_numbs) data['atom_types'] = atom_types - data['forces'] = forces * force_convert - data['energies'] = np.array(energies) * energy_convert + if labeled: + data['forces'] = forces * force_convert + data['energies'] = np.array(energies) * energy_convert data['coords'] = coords data['cells'] = cells data['orig'] = np.array([0, 0, 0]) diff --git a/dpdata/system.py b/dpdata/system.py index 2d6fed31c..298f4e8fd 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -28,6 +28,7 @@ from monty.serialization import loadfn,dumpfn from dpdata.periodic_table import Element from dpdata.xyz.quip_gap_xyz import QuipGapxyzSystems +from dpdata.amber.mask import pick_by_amber_mask, load_param_file class Register: @@ -927,6 +928,10 @@ def nopbc(self): return True return False + @nopbc.setter + def nopbc(self, value): + self.data['nopbc'] = value + def shuffle(self): """Shuffle frames randomly.""" idx = np.random.permutation(self.get_nframes()) @@ -973,6 +978,93 @@ def predict(self, dp): labeled_sys.append(this_sys) return labeled_sys + def pick_atom_idx(self, idx, nopbc=None): + """Pick atom index + + Parameters + ---------- + idx: int or list or slice + atom index + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc + + Returns + ------- + new_sys: System + new system + """ + new_sys = self.copy() + new_sys.data['coords'] = self.data['coords'][:, idx, :] + new_sys.data['atom_types'] = self.data['atom_types'][idx] + # recalculate atom_numbs according to atom_types + atom_numbs = np.bincount(new_sys.data['atom_types'], minlength=len(self.get_atom_names())) + new_sys.data['atom_numbs'] = list(atom_numbs) + if nopbc is True or nopbc is False: + new_sys.nopbc = nopbc + return new_sys + + def remove_atom_names(self, atom_names): + """Remove atom names and all such atoms. + For example, you may not remove EP atoms in TIP4P/Ew water, which + is not a real atom. + """ + if isinstance(atom_names, str): + atom_names = [atom_names] + removed_atom_idx = [] + for an in atom_names: + # get atom name idx + idx = self.data['atom_names'].index(an) + atom_idx = self.data['atom_types'] == idx + removed_atom_idx.append(atom_idx) + picked_atom_idx = ~np.any(removed_atom_idx, axis=0) + new_sys = self.pick_atom_idx(picked_atom_idx) + # let's remove atom_names + # firstly, rearrange atom_names and put these atom_names in the end + new_atom_names = list([xx for xx in new_sys.data['atom_names'] if xx not in atom_names]) + new_sys.sort_atom_names(type_map=new_atom_names + atom_names) + # remove atom_names and atom_numbs + new_sys.data['atom_names'] = new_atom_names + new_sys.data['atom_numbs'] = new_sys.data['atom_numbs'][:len(new_atom_names)] + return new_sys + + def pick_by_amber_mask(self, param, maskstr, pass_coords=False, nopbc=None): + """Pick atoms by amber mask + + Parameters + ---------- + param: str or parmed.Structure + filename of Amber param file or parmed.Structure + maskstr: str + Amber masks + pass_coords: Boolen (default: False) + If pass_coords is true, the function will pass coordinates and + return a MultiSystem. Otherwise, the result is + coordinate-independent, and the function will return System or + LabeledSystem. + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc + """ + parm = load_param_file(param) + if pass_coords: + ms = MultiSystems() + for sub_s in self: + # TODO: this can computed in pararrel + idx = pick_by_amber_mask(parm, maskstr, sub_s['coords'][0]) + ms.append(sub_s.pick_atom_idx(idx, nopbc=nopbc)) + return ms + else: + idx = pick_by_amber_mask(parm, maskstr) + return self.pick_atom_idx(idx, nopbc=nopbc) + + @register_from_funcs.register_funcs('amber/md') + def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, use_element_symbols=None): + # assume the prefix is the same if the spefic name is not given + if parm7_file is None: + parm7_file = file_name + ".parm7" + if nc_file is None: + nc_file = file_name + ".nc" + self.data = dpdata.amber.md.read_amber_traj(parm7_file=parm7_file, nc_file=nc_file, use_element_symbols=use_element_symbols, labeled=False) + def get_cell_perturb_matrix(cell_pert_fraction): if cell_pert_fraction<0: raise RuntimeError('cell_pert_fraction can not be negative') @@ -1305,7 +1397,7 @@ def from_gaussian_md(self, file_name): self.from_gaussian_log(file_name, md=True) @register_from_funcs.register_funcs('amber/md') - def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None): + def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_file=None, mden_file=None, mdout_file=None, use_element_symbols=None): # assume the prefix is the same if the spefic name is not given if parm7_file is None: parm7_file = file_name + ".parm7" @@ -1315,7 +1407,9 @@ def from_amber_md(self, file_name=None, parm7_file=None, nc_file=None, mdfrc_fil mdfrc_file = file_name + ".mdfrc" if mden_file is None: mden_file = file_name + ".mden" - self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file) + if mdout_file is None: + mdout_file = file_name + ".mdout" + self.data = dpdata.amber.md.read_amber_traj(parm7_file, nc_file, mdfrc_file, mden_file, mdout_file, use_element_symbols) @register_from_funcs.register_funcs('cp2k/output') def from_cp2k_output(self, file_name) : @@ -1475,6 +1569,53 @@ def to_pymatgen_ComputedStructureEntry(self): entries.append(entry) return entries + def correction(self, hl_sys): + """Get energy and force correction between self and a high-level LabeledSystem. + The self's coordinates will be kept, but energy and forces will be replaced by + the correction between these two systems. + + Note: The function will not check whether coordinates and elements of two systems + are the same. The user should make sure by itself. + + Parameters + ---------- + hl_sys: LabeledSystem + high-level LabeledSystem + Returns + ---------- + corrected_sys: LabeledSystem + Corrected LabeledSystem + """ + if not isinstance(hl_sys, LabeledSystem): + raise RuntimeError("high_sys should be LabeledSystem") + corrected_sys = self.copy() + corrected_sys.data['energies'] = hl_sys.data['energies'] - self.data['energies'] + corrected_sys.data['forces'] = hl_sys.data['forces'] - self.data['forces'] + if 'virials' in self.data and 'virials' in hl_sys.data: + corrected_sys.data['virials'] = hl_sys.data['virials'] - self.data['virials'] + return corrected_sys + + def pick_atom_idx(self, idx, nopbc=None): + """Pick atom index + + Parameters + ---------- + idx: int or list or slice + atom index + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc + + Returns + ------- + new_sys: LabeledSystem + new system + """ + new_sys = System.pick_atom_idx(self, idx, nopbc=nopbc) + # forces + new_sys.data['forces'] = self.data['forces'][:, idx, :] + return new_sys + + class MultiSystems: '''A set containing several systems.''' @@ -1650,6 +1791,26 @@ def predict(self, dp): for ss in self: new_multisystems.append(ss.predict(dp)) return new_multisystems + + def pick_atom_idx(self, idx, nopbc=None): + """Pick atom index + + Parameters + ---------- + idx: int or list or slice + atom index + nopbc: Boolen (default: None) + If nopbc is True or False, set nopbc + + Returns + ------- + new_sys: MultiSystems + new system + """ + new_sys = MultiSystems() + for ss in self: + new_sys.append(ss.pick_atom_idx(idx, nopbc=nopbc)) + return new_sys def check_System(data): diff --git a/setup.py b/setup.py index 8819cda49..4f831fd4a 100644 --- a/setup.py +++ b/setup.py @@ -46,5 +46,9 @@ ], keywords='lammps vasp deepmd-kit', install_requires=install_requires, + extras_require={ + 'ase': ['ase'], + 'amber': ['parmed'], + } ) diff --git a/tests/amber/corr/dataset/C6H11HW192O6OW96P1/nopbc 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Hostname: e3c-032 + + [-O]verwriting output + +File Assignments: +| MDIN: high_level.mdin +| MDOUT: high_level.mdout +|INPCRD: init.rst7 +| PARM: qmmm.parm7 +|RESTRT: high_level.rst7 +| REFC: refc +| MDVEL: mdvel +| MDFRC: high_level.mdfrc +| MDEN: high_level.mden +| MDCRD: high_level.nc +|MDINFO: high_level.mdinfo +| MTMD: mtmd +|INPDIP: inpdip +|RSTDIP: rstdip +|INPTRA: rc.nc + +| REMLOG: rem.log +| REMTYPE: rem.type +| REMSTRIP: +| SAVEENE: saveene +|CLUSTERINF: cluster.info +| RESERVOIR: reserv/frame +| REMDDIM: + + + Here is the input file: + +title +&cntrl +! IO ======================================= + irest = 0 ! 0 = start, 1 = restart + ntx = 1 ! 1 = start, 5 = restart + ntxo = 1 ! read/write rst as formatted file + iwrap = 1 ! wrap crds to unit cell + ioutfm = 1 ! write mdcrd as netcdf + imin = 6 + ntmin = 0 + ntpr = 1 + ntwr = 0 + ntwx = 0 + ntwf = 1 + ntwe = 1 +! DYNAMICS ================================= + nstlim = 100000 ! number of time steps + dt = 0.001 ! ps/step + ntb = 1 ! 1=NVT periodic, 2=NPT periodic, 0=no box +! TEMPERATURE ============================== + temp0 = 298 ! target temp + gamma_ln = 5.0 ! Langevin collision freq + ntt = 3 ! thermostat (3=Langevin) +! PRESSURE ================================ + ntp = 0 ! 0=no scaling, 1=isotropic, 2=anisotropic +! SHAKE ==================================== + ntc = 2 ! 1=no shake, 2=HX constrained, 3=all constrained +noshakemask = ":1" ! do not shake these + ntf = 1 ! 1=cpt all bond E, 2=ignore HX bond E, 3=ignore all bond E +! MISC ===================================== + cut = 9.0 + ifqnt = 1 + ig = -1 + nmropt = 0 +/ +&wt +type='DUMPFREQ', istep1=50 +&end +&wt + type='END', +&end +DISANG=TEMPLATE.disang +DUMPAVE=TEMPLATE.dumpave + +&ewald + dsum_tol = 1.e-6 +/ + +&qmmm + qm_theory = 'DFTB' + qmmask = ':1' + qmcharge = -2 + spin = 1 + qmshake = 0 + qm_ewald = 1 + qmmm_switch = 1 + scfconv = 1.e-10 + verbosity = 0 + tight_p_conv = 1 + diag_routine = 0 + pseudo_diag = 1 + dftb_maxiter = 100 +/ + +&ml + iml=0 + mlmask=":1" + rcut = 6.0 + ! intermask=":1<:5.0 &! (@%EP|:1)" + intrafile="" + interfile="" +/ + + +-------------------------------------------------------------------------------- + 1. RESOURCE USE: +-------------------------------------------------------------------------------- + +| Flags: MPI + getting new box info from bottom of inpcrd +| INFO: Old style inpcrd file read + +| peek_ewald_inpcrd: Box info found +|Largest sphere to fit in unit cell has radius = 17.469 +| New format PARM file being parsed. +| Version = 1.000 Date = 12/18/19 Time = 12:31:47 + NATOM = 6064 NTYPES = 9 NBONH = 4541 MBONA = 1523 + NTHETH = 27 MTHETA = 18 NPHIH = 43 MPHIA = 33 + NHPARM = 0 NPARM = 0 NNB = 10689 NRES = 1511 + NBONA = 1523 NTHETA = 18 NPHIA = 33 NUMBND = 10 + NUMANG = 14 NPTRA = 16 NATYP = 9 NPHB = 1 + IFBOX = 1 NMXRS = 24 IFCAP = 0 NEXTRA = 1510 + NCOPY = 0 + + +| Memory Use Allocated +| Real 1297647 +| Hollerith 19705 +| Integer 187514 +| Max Pairs 3228473 +| nblistReal 72768 +| nblist Int 230220 +| Total 25026 kbytes + +| Note: 1-4 EEL scale factors are being read from the topology file. + +| Note: 1-4 VDW scale factors are being read from the topology file. +| Duplicated 0 dihedrals +| Duplicated 0 dihedrals +LOADING THE QUANTUM ATOMS AS GROUPS + Mask :1; matches 24 atoms + + BOX TYPE: RECTILINEAR +Note: ig = -1. Setting random seed to 852845 based on wallclock time in microseconds + and disabling the synchronization of random numbers between tasks + to improve performance. + +-------------------------------------------------------------------------------- + 2. CONTROL DATA FOR THE RUN +-------------------------------------------------------------------------------- + +MOL + +General flags: + imin = 6, nmropt = 0 + +Nature and format of input: + ntx = 1, irest = 0, ntrx = 1 + +Nature and format of output: + ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 100000 + iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 1 + ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 + ntwf = 1 + +Potential function: + ntf = 1, ntb = 1, igb = 0, nsnb = 25 + ipol = 0, gbsa = 0, iesp = 0 + dielc = 1.00000, cut = 9.00000, intdiel = 1.00000 + +Frozen or restrained atoms: + ibelly = 0, ntr = 0 + +Energy minimization: + maxcyc = 1, ncyc = 10, ntmin = 0 + dx0 = 0.01000, drms = 0.00010 + +SHAKE: + ntc = 2, jfastw = 0 + tol = 0.00001 + +Extra-points options: + frameon = 1, chngmask= 1 + +Ewald parameters: + verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 + vdwmeth = 1, eedmeth = 1, netfrc = 0 + Box X = 34.938 Box Y = 37.118 Box Z = 35.431 + Alpha = 90.000 Beta = 90.000 Gamma = 90.000 + NFFT1 = 36 NFFT2 = 40 NFFT3 = 36 + Cutoff= 9.000 Tol =0.100E-05 + Ewald Coefficient = 0.34883 + Interpolation order = 4 + +QMMM options: + ifqnt = True nquant = 24 + qmgb = 0 qmcharge = -2 adjust_q = 2 + spin = 1 qmcut = 9.0000 qmshake = 0 + qmmm_int = 1 + lnk_atomic_no = 1 lnk_dis = 1.0900 lnk_method = 1 + qm_theory = DFTB verbosity = 0 + qmqmdx = Analytical + tight_p_conv = True (converge density to SCFCRT) + scfconv = 0.100E-09 itrmax = 1000 + printcharges = False printdipole = False peptide_corr = False + qmmmrij_incore = False + qmqm_erep_incore = False + pseudo_diag = False + diag_routine = 0 + qm_ewald = 1 qm_pme = True + kmaxqx = 8 kmaxqy = 8 kmaxqz = 8 ksqmaxq = 100 + qmmm_switch = True r_switch_lo = 7.0000 r_switch_hi = 9.0000 + +| MPI Timing options: +| profile_mpi = 0 + +Noshake mask :1; matches 24 atoms + Removing shake constraints from H5' Q01 1 -- C4' Q01 1 + Removing shake constraints from C4' Q01 1 -- H4' Q01 1 + Removing shake constraints from C1' Q01 1 -- H1' Q01 1 + Removing shake constraints from C1' Q01 1 -- H9 Q01 1 + Removing shake constraints from C3' Q01 1 -- H3' Q01 1 + Removing shake constraints from C2' Q01 1 -- H2' Q01 1 + Removing shake constraints from C Q01 1 -- H Q01 1 + Removing shake constraints from C Q01 1 -- H6 Q01 1 + Removing shake constraints from C5 Q01 1 -- H7 Q01 1 + Removing shake constraints from C5 Q01 1 -- H8 Q01 1 + Removing shake constraints from C5 Q01 1 -- H10 Q01 1 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 4541 0 +| EXTRA_PTS, trim_bonds: num bonds BEFORE trim = 1523 0 +| EXTRA_PTS, trim_bonds: num bonds AFTER trim = 13 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 27 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 27 0 +| EXTRA_PTS, trim_theta: num angle BEFORE trim = 18 0 +| EXTRA_PTS, trim_theta: num angle AFTER trim = 18 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 43 0 +| EXTRA_PTS, trim_phi: num diheds BEFORE trim = 33 0 +| EXTRA_PTS, trim_phi: num diheds AFTER trim = 33 0 + +-------------------------------------------------------------------------------- + 3. ATOMIC COORDINATES AND VELOCITIES +-------------------------------------------------------------------------------- + +MOL + begin time read from input coords = 3.000 ps + + Number of triangulated 3-point waters found: 1510 +| Atom division among processors: +| 0 6064 + +|QMMM: Running QMMM calculation in parallel mode on 1 threads. +|QMMM: All atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 6064 ( 6064) + +|QMMM: Quantum atom + link atom division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 24 ( 24) + + Sum of charges from parm topology file = -1.99999834 + Assuming uniform neutralizing plasma +| Running AMBER/MPI version on 1 nodes + +QMMM: ADJUSTING CHARGES +QMMM: ---------------------------------------------------------------------- +QMMM: adjust_q = 2 +QMMM: Uniformly adjusting the charge of MM atoms to conserve total charge. +QMMM: qm_charge = -2 +QMMM: QM atom RESP charge sum (inc MM link) = -2.000 +QMMM: Adjusting each MM atom resp charge by = -0.000 +QMMM: Sum of MM + QM region is now = -2.000 +QMMM: ---------------------------------------------------------------------- + POST-PROCESSING OF TRAJECTORY ENERGIES +TRAJENE: Original NFFTs: 36 40 36 +Warning: In netcdf file, expected angstrom for attribute units, got Angstrom +Warning: NetCDF trajectory has no time values. +TRAJENE: Frames in trajectory= 1 +TRAJENE: Atoms in trajectory= 6064 +MOL +minimizing coord set # 1 +| # of SOLUTE degrees of freedom (RNDFP): 13662. +| # of SOLVENT degrees of freedom (RNDFS): 0. +| QMSHAKE_NOSHAKEMASK_OVERLAP = 11 +| NDFMIN = 13662. NUM_NOSHAKE = 11 CORRECTED RNDFP = 13662. +| TOTAL # of degrees of freedom (RNDF) = 13662. + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 + --------------------------------------------------- +| Local SIZE OF NONBOND LIST = 2219590 +| TOTAL SIZE OF NONBOND LIST = 2219590 + +|QMMM: KVector division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 1898 ( 1898) + +QMMM: Link Atom Information +QMMM: ------------------------------------------------------------------------ +QMMM: nlink = 0 +QMMM: ------------------------------------------------------------------------ + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H 1.4199 0.2505 -1.5901 + QMMM: 2 2 C 0.6390 -0.3668 -1.0207 + QMMM: 3 3 H -0.2670 0.1992 -1.1336 + QMMM: 4 4 O 0.3743 -1.6698 -1.6440 + QMMM: 5 5 C 0.3718 -2.7743 -0.6516 + QMMM: 6 6 H -0.6029 -3.2804 -0.6260 + QMMM: 7 7 H 1.2299 -3.4106 -0.9196 + QMMM: 8 8 C 1.0149 -0.6528 0.4172 + QMMM: 9 9 H 2.1218 -0.5109 0.5648 + QMMM: 10 10 C 0.5383 -2.1396 0.6797 + QMMM: 11 11 H 1.3413 -2.6517 1.2362 + QMMM: 12 12 O -0.6515 -2.1888 1.5198 + QMMM: 13 13 O 0.4686 0.3614 1.2942 + QMMM: 14 14 P -0.9068 1.2758 1.1578 + QMMM: 15 15 O -2.1218 0.9157 0.2421 + QMMM: 16 16 O -1.3218 1.6870 2.5626 + QMMM: 17 17 O -0.1949 2.6463 0.4452 + QMMM: 18 18 C 0.8226 2.5014 -0.5374 + QMMM: 19 19 H 1.4020 1.5955 -0.2371 + QMMM: 20 20 H 1.4801 3.4106 -0.4695 + QMMM: 21 21 C 0.1626 2.3554 -1.9216 + QMMM: 22 22 H 0.6786 1.6795 -2.5626 + QMMM: 23 23 H -0.8304 1.8861 -1.7125 + QMMM: 24 24 H 0.1156 3.3118 -2.4058 + +-------------------------------------------------------------------------------- + 3.1 QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +| QMMM: DFTB Calculation - Additional citation for AMBER DFTB QMMM Run: +| QMMM: Seabra, G.M., Walker, R.C. et al., J. PHYS. CHEM. A., 111, 5655, (2007) + +| QMMM: Please cite also the appropriate references for the DFTB parameters +| QMMM: that you are using (see the manual and www.dftb.org). + + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 39 + DFTB: Number of atom types = 4 + + Parameter files: + TYP (AT) TYP (AT) SK integral FILE +| 1 1 (H ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-H.skf +| 2 1 (H ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-C.skf +| 3 1 (H ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-O.skf +| 4 1 (H ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/H-P.skf +| 5 2 (C ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-H.skf +| 6 2 (C ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-C.skf +| 7 2 (C ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-O.skf +| 8 2 (C ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/C-P.skf +| 9 3 (O ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-H.skf +| 10 3 (O ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-C.skf +| 11 3 (O ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-O.skf +| 12 3 (O ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/O-P.skf +| 13 4 (P ) 1 (H ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-H.skf +| 14 4 (P ) 2 (C ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-C.skf +| 15 4 (P ) 3 (O ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-O.skf +| 16 4 (P ) 4 (P ) /home1/jz748/anaconda3/envs/cpu/dat/slko/mio-1-1/P-P.skf + +| QMMM: Estimated QM Dynamic Memory Usage (per thread) +| QMMM: --------------------------------------------------- +| QMMM: QM Atom Type Info : 880 bytes +| QMMM: QM RESP Charge Storage : 192 bytes +| QMMM: QM Atom Number List : 96 bytes +| QMMM: Link Atom Pairs : 0 bytes +| QMMM: QM Atomic Number List : 96 bytes +| QMMM: QM-MM Pair List : 24164 bytes +| QMMM: QM Atom Mask : 12128 bytes +| QMMM: QM Coordinate Arrays : 194624 bytes +| QMMM: Scaled MM Charge Array : 48512 bytes +| QMMM: SCF Mulliken Charge Storage : 192 bytes +| QMMM: QM Ewald Arrays : 2293168 bytes +| QMMM: QM Force Arrays : 146112 bytes +| QMMM: Density Matrix : 16128 bytes +| QMMM: Density Matrix Copies : 16632 bytes +| QMMM: Fock2 Density Matrix Workspace : 3072 bytes +| QMMM: Fock Matrix : 16128 bytes +| QMMM: Eigen Vector Storage : 0 bytes +| QMMM: QM-QM Elec Repulsion Integrals : 0 bytes +| QMMM: QM 2-Elec Repulsion Integrals : 74280 bytes +| QMMM: 1-Electron Matrix : 16128 bytes +| QMMM: _REAL_ parameter storage : 3456 bytes +| QMMM: integer parameter storage : 792 bytes +| QMMM: QM-MM RIJ Eqns storage : 0 bytes +| QMMM: _REAL_ Scratch arrays : 210176 bytes +| QMMM: Integer Scratch arrays : 72960 bytes +| QMMM: --------------------------------------------------- +| QMMM: Total Dynamic Memory Usage: 3.004 Mb + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + + NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 + Etot = -19804.0879 EKtot = 0.0000 EPtot = -19804.0879 + BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 + 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9714 + EELEC = -19794.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 + DFTBESCF= -3112.4374 + Ewald error estimate: 0.1960E-01 + ------------------------------------------------------------------------------ + +minimization completed, EELEC= 2.3239227148978123-310 RMS= 0.232392-309 +minimization completed, ENE= 0.0000000000000000E+00 RMS= 0.232392-309 +TRAJENE: Trajectory file ended +TRAJENE: Trajene complete. + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| Read coords time 0.01 ( 0.93% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.21 (93.99% of List ) +| Other 0.01 ( 6.01% of List ) +| List time 0.23 (55.71% of Nonbo) +| Short_ene time 0.16 (99.41% of Direc) +| Other 0.00 ( 0.59% of Direc) +| Direct Ewald time 0.16 (86.87% of Ewald) +| Adjust Ewald time 0.00 ( 0.20% of Ewald) +| Self Ewald time 0.00 ( 0.01% of Ewald) +| Fill Bspline coeffs 0.00 ( 5.23% of Recip) +| Fill charge grid 0.00 (12.87% of Recip) +| Scalar sum 0.01 (28.83% of Recip) +| Grad sum 0.00 (16.21% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 0.01 (100.0% of FFT t) +| FFT time 0.01 (36.54% of Recip) +| Other 0.00 ( 0.32% of Recip) +| Recip Ewald time 0.02 (12.68% of Ewald) +| Virial junk 0.00 ( 0.02% of Ewald) +| Other 0.00 ( 0.21% of Ewald) +| Ewald time 0.18 (44.29% of Nonbo) +| Nonbond force 0.41 (68.36% of Force) +| QMMM ewald setup 0.00 ( 0.03% of QMMM ) +| Other 0.08 (100.0% of QMMM ) +| QMMM setup 0.08 (39.75% of QMMM ) +| QMMM Ewald KTable 0.07 (35.17% of QMMM ) +| QMMM list build 0.00 ( 0.22% of QMMM ) +| QMMM prep coords 0.00 ( 0.19% of QMMM ) +| QMMM full matrix dia 0.01 (35.42% of QMMM ) +| Other 0.02 (64.58% of QMMM ) +| QMMM scf 0.03 (95.33% of QMMM ) +| QMMM ewald energy 0.00 ( 3.10% of QMMM ) +| Other 0.00 ( 1.57% of QMMM ) +| QMMM energy 0.03 (17.24% of QMMM ) +| QMMM DFTB Repul Grad 0.00 ( 0.40% of QMMM ) +| QMMM DFTB Hzero Grad 0.00 (97.90% of QMMM ) +| QMMM DFTB Gamma Grad 0.00 ( 1.55% of QMMM ) +| Other 0.00 ( 0.15% of QMMM ) +| QMMM QM-QM force 0.00 ( 1.06% of QMMM ) +| QMMM QM-MM force 0.00 ( 0.20% of QMMM ) +| QMMM Ewald force 0.01 ( 6.09% of QMMM ) +| QMMM Collate Forces 0.00 ( 0.02% of QMMM ) +| Other 0.00 ( 0.06% of QMMM ) +| QMMM 0.19 (31.62% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.02% of Force) +| Force time 0.60 (100.0% of Runmd) +| Runmd Time 0.60 (77.96% of Total) +| Other 0.16 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among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 24 ( 24) + + Sum of charges from parm topology file = -1.99999834 + Assuming uniform neutralizing plasma +| Running AMBER/MPI version on 1 nodes + +QMMM: ADJUSTING CHARGES +QMMM: ---------------------------------------------------------------------- +QMMM: adjust_q = 2 +QMMM: Uniformly adjusting the charge of MM atoms to conserve total charge. +QMMM: qm_charge = -2 +QMMM: QM atom RESP charge sum (inc MM link) = -2.000 +QMMM: Adjusting each MM atom resp charge by = -0.000 +QMMM: Sum of MM + QM region is now = -2.000 +QMMM: ---------------------------------------------------------------------- + POST-PROCESSING OF TRAJECTORY ENERGIES +TRAJENE: Original NFFTs: 36 40 36 +Warning: In netcdf file, expected angstrom for attribute units, got Angstrom +Warning: NetCDF trajectory has no time values. +TRAJENE: Frames in trajectory= 1 +TRAJENE: Atoms in trajectory= 6064 +MOL +minimizing coord set # 1 +| # of SOLUTE degrees of freedom (RNDFP): 13662. +| # of SOLVENT degrees of freedom (RNDFS): 0. +| QMSHAKE_NOSHAKEMASK_OVERLAP = 11 +| NDFMIN = 13662. NUM_NOSHAKE = 11 CORRECTED RNDFP = 13662. +| TOTAL # of degrees of freedom (RNDF) = 13662. + --------------------------------------------------- + APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION + using 5000.0 points per unit in tabled values + TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff +| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 +| CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 + --------------------------------------------------- +| Local SIZE OF NONBOND LIST = 2219590 +| TOTAL SIZE OF NONBOND LIST = 2219590 + +|QMMM: KVector division among threads: +|QMMM: Start End Count +|QMMM: Thread( 0): 1-> 1898 ( 1898) + +QMMM: Link Atom Information +QMMM: ------------------------------------------------------------------------ +QMMM: nlink = 0 +QMMM: ------------------------------------------------------------------------ + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 H 1.4199 0.2505 -1.5901 + QMMM: 2 2 C 0.6390 -0.3668 -1.0207 + QMMM: 3 3 H -0.2670 0.1992 -1.1336 + QMMM: 4 4 O 0.3743 -1.6698 -1.6440 + QMMM: 5 5 C 0.3718 -2.7743 -0.6516 + QMMM: 6 6 H -0.6029 -3.2804 -0.6260 + QMMM: 7 7 H 1.2299 -3.4106 -0.9196 + QMMM: 8 8 C 1.0149 -0.6528 0.4172 + QMMM: 9 9 H 2.1218 -0.5109 0.5648 + QMMM: 10 10 C 0.5383 -2.1396 0.6797 + QMMM: 11 11 H 1.3413 -2.6517 1.2362 + QMMM: 12 12 O -0.6515 -2.1888 1.5198 + QMMM: 13 13 O 0.4686 0.3614 1.2942 + QMMM: 14 14 P -0.9068 1.2758 1.1578 + QMMM: 15 15 O -2.1218 0.9157 0.2421 + QMMM: 16 16 O -1.3218 1.6870 2.5626 + QMMM: 17 17 O -0.1949 2.6463 0.4452 + QMMM: 18 18 C 0.8226 2.5014 -0.5374 + QMMM: 19 19 H 1.4020 1.5955 -0.2371 + QMMM: 20 20 H 1.4801 3.4106 -0.4695 + QMMM: 21 21 C 0.1626 2.3554 -1.9216 + QMMM: 22 22 H 0.6786 1.6795 -2.5626 + QMMM: 23 23 H -0.8304 1.8861 -1.7125 + QMMM: 24 24 H 0.1156 3.3118 -2.4058 + +-------------------------------------------------------------------------------- + 3.1 QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 39 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: MNDO/D + +| QMMM: *** Parameter sets in use *** +| QMMM: H : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: C : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: O : M.J.S.DEWAR et al. JACS, 99, 4899, (1977) +| QMMM: P : W. Thiel, A. Voityuk, J. Phys. Chem., 100, 616, (1996) + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 68 +| QMMM: diag iterations used for timing = 15 +| QMMM: +| QMMM: Internal diag routine = 0.012010 seconds +| QMMM: Dspev diag routine = 0.010497 seconds +| QMMM: Dspevd diag routine = 0.007767 seconds +| QMMM: Dspevx diag routine = 0.048568 seconds +| QMMM: Dsyev diag routine = 0.008293 seconds +| QMMM: Dsyevd diag routine = 0.006404 seconds +| QMMM: Dsyevr diag routine = 0.009661 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.004731 seconds +| QMMM: +| QMMM: Using dsyevd routine (diag_routine=6). + +| QMMM: Estimated QM Dynamic Memory Usage (per thread) +| QMMM: --------------------------------------------------- +| QMMM: QM Atom Type Info : 880 bytes +| QMMM: QM RESP Charge Storage : 192 bytes +| QMMM: QM Atom Number List : 96 bytes +| QMMM: Link Atom Pairs : 0 bytes +| QMMM: QM Atomic Number List : 96 bytes +| QMMM: QM-MM Pair List : 24164 bytes +| QMMM: QM Atom Mask : 12128 bytes +| QMMM: QM Coordinate Arrays : 194624 bytes +| QMMM: Scaled MM Charge Array : 48512 bytes +| QMMM: SCF Mulliken Charge Storage : 192 bytes +| QMMM: QM Ewald Arrays : 2293168 bytes +| QMMM: QM Force Arrays : 146112 bytes +| QMMM: Density Matrix : 18768 bytes +| QMMM: Density Matrix Copies : 19312 bytes +| QMMM: Fock2 Density Matrix Workspace : 3072 bytes +| QMMM: Fock Matrix : 18768 bytes +| QMMM: Eigen Vector Storage : 36992 bytes +| QMMM: QM-QM Elec Repulsion Integrals : 48576 bytes +| QMMM: QM 2-Elec Repulsion Integrals : 110960 bytes +| QMMM: 1-Electron Matrix : 18768 bytes +| QMMM: _REAL_ parameter storage : 67968 bytes +| QMMM: integer parameter storage : 832 bytes +| QMMM: QM-MM RIJ Eqns storage : 1903000 bytes +| QMMM: _REAL_ Scratch arrays : 375968 bytes +| QMMM: Integer Scratch arrays : 83380 bytes +| QMMM: --------------------------------------------------- +| QMMM: Total Dynamic Memory Usage: 5.175 Mb + +-------------------------------------------------------------------------------- + 4. RESULTS +-------------------------------------------------------------------------------- + + + NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 + Etot = -17371.9591 EKtot = 0.0000 EPtot = -17371.9591 + BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 + 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 3102.9714 + EELEC = -19794.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 + MNDODESCF= -680.3086 + Ewald error estimate: 0.1966E-01 + ------------------------------------------------------------------------------ + +minimization completed, EELEC= 2.3418699647680231-310 RMS= 0.234187-309 +minimization completed, ENE= 0.0000000000000000E+00 RMS= 0.234187-309 +TRAJENE: Trajectory file ended +TRAJENE: Trajene complete. + +-------------------------------------------------------------------------------- + 5. TIMINGS +-------------------------------------------------------------------------------- + +| Read coords time 0.01 ( 0.80% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.26 (95.02% of List ) +| Other 0.01 ( 4.98% of List ) +| List time 0.27 (60.08% of Nonbo) +| Short_ene time 0.16 (99.39% of Direc) +| Other 0.00 ( 0.61% of Direc) +| Direct Ewald time 0.16 (86.34% of Ewald) +| Adjust Ewald time 0.00 ( 0.20% of Ewald) +| Self Ewald time 0.00 ( 0.02% of Ewald) +| Fill Bspline coeffs 0.00 ( 5.14% of Recip) +| Fill charge grid 0.00 (12.26% of Recip) +| Scalar sum 0.01 (31.14% of Recip) +| Grad sum 0.00 (16.33% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 0.01 (100.0% of FFT t) +| FFT time 0.01 (34.82% of Recip) +| Other 0.00 ( 0.30% of Recip) +| Recip Ewald time 0.02 (13.18% of Ewald) +| Force Adjust 0.00 ( 0.01% of Ewald) +| Virial junk 0.00 ( 0.02% of Ewald) +| Other 0.00 ( 0.23% of Ewald) +| Ewald time 0.18 (39.92% of Nonbo) +| Nonbond force 0.46 (58.72% of Force) +| QMMM ewald setup 0.00 ( 0.03% of QMMM ) +| Other 0.11 (100.0% of QMMM ) +| QMMM setup 0.11 (35.34% of QMMM ) +| QMMM Ewald KTable 0.07 (21.72% of QMMM ) +| QMMM list build 0.00 ( 0.13% of QMMM ) +| QMMM prep coords 0.00 ( 0.11% of QMMM ) +| QMMM RIJ Eqns Calc 0.00 ( 0.73% of QMMM ) +| QMMM hcore QM-QM 0.00 (32.21% of QMMM ) +| QMMM hcore QM-MM 0.00 (67.79% of QMMM ) +| QMMM hcore calc 0.00 ( 5.26% of QMMM ) +| QMMM Ewald Contrib 0.03 (60.40% of QMMM ) +| Other 0.02 (39.60% of QMMM ) +| QMMM fock build 0.06 (64.38% of QMMM ) +| QMMM fock dist 0.00 ( 0.33% of QMMM ) +| QMMM elec-energy cal 0.00 ( 0.33% of QMMM ) +| QMMM full matrix dia 0.02 (27.31% of QMMM ) +| QMMM pseudo matrix d 0.00 ( 4.19% of QMMM ) +| QMMM density build 0.00 ( 3.43% of QMMM ) +| QMMM density dist 0.00 ( 0.03% of QMMM ) +| QMMM scf 0.09 (93.94% of QMMM ) +| QMMM ewald energy 0.00 ( 0.80% of QMMM ) +| QMMM energy 0.09 (29.01% of QMMM ) +| QMMM QM-QM force 0.01 ( 3.15% of QMMM ) +| QMMM QM-MM force 0.02 ( 6.36% of QMMM ) +| QMMM Ewald force 0.01 ( 3.45% of QMMM ) +| QMMM Collate Forces 0.00 ( 0.02% of QMMM ) +| QMMM 0.32 (41.26% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.01% of Force) +| Force time 0.78 (100.0% of Runmd) +| Runmd Time 0.78 (82.37% of Total) +| Other 0.16 (16.82% of Total) +| Total time 0.94 (100.0% of ALL ) + +| Highest rstack allocated: 282014 +| Highest istack allocated: 6064 +| Job began at 02:04:39.513 on 04/26/2021 +| Setup done at 02:04:39.636 on 04/26/2021 +| Run done at 02:04:40.456 on 04/26/2021 +| wallclock() was called 1473 times + +|3D-RISM memory allocation summary +|Type Maximum Current +|Integer 0.00000 GB 0.00000 GB +|Real 0.00000 GB 0.00000 GB +|Logical 0.00000 GB 0.00000 GB +|Character 0.00000 GB 0.00000 GB +|--------------------------------------- +|Total 0.00000 GB 0.00000 GB diff --git a/tests/amber/corr/qmmm.parm7 b/tests/amber/corr/qmmm.parm7 new file mode 100644 index 000000000..495ab75a4 --- /dev/null +++ b/tests/amber/corr/qmmm.parm7 @@ -0,0 +1,12895 @@ +%VERSION VERSION_STAMP = V0001.000 DATE = 12/18/19 12:31:47 +%FLAG TITLE +%FORMAT(20a4) +MOL +%FLAG POINTERS +%FORMAT(10I8) + 6064 9 4541 1523 27 18 43 33 0 0 + 10689 1511 1523 18 33 10 14 16 9 1 + 0 0 0 0 0 0 0 1 24 0 + 1510 +%FLAG ATOM_NAME +%FORMAT(20a4) +H5' C4' H4' O4' C1' H1' H9 C3' H3' C2' H2' O2' O3' P O O1 O5 C H H6 +C5 H7 H8 H10 O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW +O H1 H2 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HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP +OW HW HW EP +%FLAG TREE_CHAIN_CLASSIFICATION +%FORMAT(20a4) +BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA +BLA BLA BLA BLA M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M 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S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M 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S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M S E E M S E E M S E E +M S E E M S E E M 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'virials[%d][%d][%d] failed' % (ff,ii,jj)) - + + +class MultiSystems: + def test_systems_name(self): + self.assertEqual(set(self.systems.systems), set(self.system_names)) + + def test_systems_size(self): + for name, size in self.system_sizes.items(): + self.assertEqual(self.systems[name].get_nframes(), size) + + def test_atom_names(self): + self.assertEqual(self.atom_names, self.systems.atom_names) + + class IsPBC: def test_is_pbc(self): self.assertFalse(self.system_1.nopbc) diff --git a/tests/test_amber_md.py b/tests/test_amber_md.py index d61b5c679..758c6d002 100644 --- a/tests/test_amber_md.py +++ b/tests/test_amber_md.py @@ -19,5 +19,20 @@ def tearDown(self) : if os.path.exists('tmp.deepmd.npy'): shutil.rmtree('tmp.deepmd.npy') +class TestAmberMDTarget(unittest.TestCase, CompLabeledSys, IsPBC): + def setUp(self): + ll="amber/corr/low_level" + ncfile="amber/corr/rc.nc" + parmfile="amber/corr/qmmm.parm7" + target = ":1" + self.system_1 = dpdata.LabeledSystem( + ll, nc_file=ncfile, parm7_file=parmfile, fmt='amber/md', use_element_symbols=target) + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_ll", fmt="deepmd/npy") + + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + if __name__ == '__main__': - unittest.main() + unittest.main() \ No newline at end of file diff --git a/tests/test_corr.py b/tests/test_corr.py new file mode 100644 index 000000000..e1fe00e69 --- /dev/null +++ b/tests/test_corr.py @@ -0,0 +1,32 @@ +import unittest +from context import dpdata +from comp_sys import CompLabeledSys +from comp_sys import IsPBC + +class TestCorr(unittest.TestCase, CompLabeledSys, IsPBC): + """Make a test to get a correction of two systems. + + Reference + --------- + https://doi.org/10.26434/chemrxiv.14120447 + """ + def setUp(self): + ll="amber/corr/low_level" + hl="amber/corr/high_level" + ncfile="amber/corr/rc.nc" + parmfile="amber/corr/qmmm.parm7" + ep = r'@%EP' + target = ":1" + cutoff = 6. + interactwith = "(%s)<:%f&!%s" % (target, cutoff, ep) + s_ll = dpdata.LabeledSystem("amber/corr/dp_ll", fmt="deepmd/npy") + s_hl = dpdata.LabeledSystem("amber/corr/dp_hl", fmt="deepmd/npy") + self.system_1 = s_ll.correction(s_hl) + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_corr" ,fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + +if __name__ == '__main__': + unittest.main() \ No newline at end of file diff --git a/tests/test_multisystems.py b/tests/test_multisystems.py index 8bf285dcc..df8d318b6 100644 --- a/tests/test_multisystems.py +++ b/tests/test_multisystems.py @@ -4,19 +4,10 @@ from context import dpdata from comp_sys import CompSys from comp_sys import CompLabeledSys +from comp_sys import MultiSystems from comp_sys import IsNoPBC from itertools import permutations -class MultiSystems: - def test_systems_name(self): - self.assertEqual(set(self.systems.systems), set(self.system_names)) - - def test_systems_size(self): - for name, size in self.system_sizes.items(): - self.assertEqual(self.systems[name].get_nframes(), size) - - def test_atom_names(self): - self.assertEqual(self.atom_names, self.systems.atom_names) class TestMultiSystems(unittest.TestCase, CompLabeledSys, MultiSystems, IsNoPBC): def setUp(self): diff --git a/tests/test_pick_atom_idx.py b/tests/test_pick_atom_idx.py new file mode 100644 index 000000000..7e13cca97 --- /dev/null +++ b/tests/test_pick_atom_idx.py @@ -0,0 +1,41 @@ +import numpy as np +import unittest +from context import dpdata +from comp_sys import CompSys, IsNoPBC +try: + import parmed + exist_module=True +except: + exist_module=False + +class TestPickAtomIdx(unittest.TestCase, CompSys, IsNoPBC): + + def setUp(self): + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + self.system_1 = dpdata.LabeledSystem('gaussian/methane_reordered.gaussianlog', fmt='gaussian/log').pick_atom_idx(slice(4)) + self.system_2 = dpdata.LabeledSystem('gaussian/methane_sub.gaussianlog', fmt='gaussian/log') + +@unittest.skipIf(not exist_module,"skip") +class TestPickByAmberMask(unittest.TestCase, CompSys, IsNoPBC): + + def setUp(self): + parmfile="amber/corr/qmmm.parm7" + ep = r'@%EP' + target = ":1" + cutoff = 6. + interactwith = "(%s)<:%f&!%s" % (target, cutoff, ep) + self.places = 6 + self.e_places = 6 + self.f_places = 6 + self.v_places = 6 + self.system_1 = dpdata.LabeledSystem("amber/corr/dp_corr", fmt="deepmd/npy").pick_by_amber_mask( + parmfile, interactwith, pass_coords=True, nopbc=True)['C6EP0H11HW192O6OW96P1'] + self.system_2 = dpdata.LabeledSystem("amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1", fmt="deepmd/npy") + + +if __name__ == '__main__': + unittest.main() + diff --git a/tests/test_remove_atom_names.py b/tests/test_remove_atom_names.py new file mode 100644 index 000000000..043511fbd --- /dev/null +++ b/tests/test_remove_atom_names.py @@ -0,0 +1,16 @@ +import unittest +from context import dpdata +from comp_sys import CompLabeledSys +from comp_sys import IsNoPBC + +class TestRemove(unittest.TestCase, CompLabeledSys, IsNoPBC): + def setUp(self): + self.system_1 = dpdata.LabeledSystem("amber/corr/dp_amber_mask/C6EP0H11HW192O6OW96P1", fmt="deepmd/npy").remove_atom_names('EP') + self.system_2 = dpdata.LabeledSystem("amber/corr/dataset/C6H11HW192O6OW96P1", fmt="deepmd/npy") + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + +if __name__ == '__main__': + unittest.main() \ No newline at end of file From 4a91f0974bccf6f05a2d13bbad6f6054688302c2 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Tue, 11 May 2021 03:33:53 -0400 Subject: [PATCH 27/30] support parse large forces in Gaussian fix #148 --- dpdata/gaussian/log.py | 2 +- tests/gaussian/largeforce.gaussianlog | 20857 ++++++++++++++++++++++++ tests/test_gaussian_log.py | 9 + 3 files changed, 20867 insertions(+), 1 deletion(-) create mode 100644 tests/gaussian/largeforce.gaussianlog diff --git a/dpdata/gaussian/log.py b/dpdata/gaussian/log.py index ff28e09e3..9c20977db 100644 --- a/dpdata/gaussian/log.py +++ b/dpdata/gaussian/log.py @@ -43,7 +43,7 @@ def to_system_data(file_name, md=False): flag = 0 else: s = line.split() - forces.append([float(x) for x in s[2:5]]) + forces.append([float(line[23:38]), float(line[38:53]), float(line[53:68])]) elif flag == 10: # atom_symbols and coords if line.startswith(" -------"): diff --git a/tests/gaussian/largeforce.gaussianlog b/tests/gaussian/largeforce.gaussianlog new file mode 100644 index 000000000..d9351b058 --- /dev/null +++ b/tests/gaussian/largeforce.gaussianlog @@ -0,0 +1,20857 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/App/g16.b01/g16/l1.exe "/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/Gau-23732.inp" -scrdir="/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/" + Entering Link 1 = /home/App/g16.b01/g16/l1.exe PID= 23733. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 4-May-2021 + ****************************************** + %chk=83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk + %nproc=2 + Will use up to 2 processors via shared memory. + -------------------------------------------- + #pm6d3 geom=printinputorient scf(maxcyc=512) + -------------------------------------------- + 1/38=1,172=1/1; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=2,25=1,41=3900000,124=31/1,2,3; + 4/35=1/1; + 5/5=2,7=512,35=1,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/5=1,9=1/99; + Leave Link 1 at Tue May 4 23:05:04 2021, MaxMem= 0 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l101.exe) + ----- + DPGEN + ----- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C 13.1706 3.01189 5.15517 + C 12.1136 3.0273 4.22454 + C 11.3361 0.8687 6.25557 + C 9.68892 -3.3058 12.333 + C 10.9218 -2.3965 12.2848 + C 9.58198 -1.9103 10.48 + C 14.114 -0.7611 2.49876 + C 13.8768 0.25117 1.34225 + C 11.8534 -0.4935 2.15993 + C 9.64847 -1.7819 6.03896 + C 9.72969 -2.8678 4.96417 + C 11.8346 -2.363 5.77447 + C 16.5682 -0.0266 6.57782 + C 15.55 -0.294 5.52538 + C 17.6256 -0.2623 4.56216 + C 14.2847 6.28352 8.52646 + C 13.2725 5.89274 7.46009 + C 13.2794 4.31501 9.13597 + C 17.462 3.61043 5.24534 + C 16.2509 4.28143 5.80315 + C 18.1151 5.60261 6.24353 + C 8.5876 2.99169 10.8043 + C 8.38701 1.67361 10.0028 + C 8.01741 1.26163 12.2601 + C 11.6372 4.71952 12.4723 + C 12.3823 4.31935 13.7299 + C 11.6792 2.45129 12.7497 + C 16.5201 0.98596 10.517 + C 17.9558 0.5377 10.6617 + C 17.867 2.54657 9.62098 + C 13.3164 0.85258 8.4645 + C 13.6755 -0.6698 8.48476 + C 12.9745 0.01809 10.4885 + O 11.4171 1.27852 6.72062 + O 10.7228 -1.4418 11.157 + O 9.10458 -3.1808 10.9814 + O 12.4647 0.13143 0.96259 + O 12.8136 -1.4637 2.66744 + O 11.177 -3.1071 4.71208 + O 10.922 -1.6508 6.58252 + O 16.2038 -0.2387 4.2433 + O 17.7924 0.28735 5.83378 + O 12.9427 4.5029 7.77742 + O 14.2824 5.26973 9.54566 + O 16.7326 5.36721 6.67858 + O 18.6542 4.3673 5.71481 + O 7.90323 0.65448 10.9595 + O 8.16849 2.70673 12.1674 + O 11.8283 3.03498 14.0524 + O 11.1479 3.50574 11.9023 + O 18.787 1.62454 10.1999 + O 16.4737 2.20983 9.75965 + O 13.9061 -0.9101 9.89221 + O 12.739 1.20821 9.72889 + O 8.61548 3.79905 6.42657 + H 14.2585 2.88438 4.99016 + H 12.831 2.53269 5.99389 + H 11.8264 2.23742 3.38546 + H 11.2826 3.50593 4.71391 + H 9.05343 -2.9457 13.1756 + H 9.8154 -4.381 12.4923 + H 11.9192 -2.9427 12.14 + H 11.1569 -1.8015 13.2076 + H 9.82813 -2.1389 9.39287 + H 8.81331 -1.1001 10.4681 + H 14.4228 -0.226 3.39066 + H 14.8342 -1.5998 2.45639 + H 14.4402 0.04229 0.39173 + H 13.9868 1.32571 1.63799 + H 10.9649 -0.9654 1.73054 + H 11.4537 0.3006 2.83737 + H 8.80766 -2.0239 6.83175 + H 9.36638 -0.7722 5.77307 + H 9.27699 -2.6643 4.01132 + H 9.3661 -3.852 5.27825 + H 12.4689 -1.6575 5.18696 + H 12.4277 -2.9451 6.51559 + H 16.7299 -0.8742 7.27785 + H 16.3389 0.86096 7.18233 + H 14.7264 0.43886 5.40664 + H 15.1463 -1.3653 5.57071 + H 18.1241 0.43008 3.76596 + H 18.0108 -1.2924 4.37098 + H 13.9532 7.20382 9.03934 + H 15.3563 6.39122 8.23216 + H 13.553 5.79085 6.38027 + H 12.3224 6.49729 7.51849 + H 13.8207 3.3596 9.20544 + H 12.5181 4.45373 9.90246 + H 17.3606 3.548 4.13228 + H 17.6644 2.56261 5.56518 + H 15.6485 3.63105 6.46619 + H 15.6048 4.75324 4.98569 + H 18.6863 5.88726 7.15401 + H 18.2164 6.42071 5.52829 + H 8.0135 3.84232 10.3314 + H 9.67127 3.28342 10.7809 + H 9.26289 1.36657 9.38232 + H 7.59592 1.61073 9.18337 + H 8.89719 0.83212 12.8556 + H 7.11417 1.08472 12.943 + H 12.2538 5.20057 11.6805 + H 10.7463 5.38229 12.6936 + H 12.1707 4.90012 14.6843 + H 13.4605 4.30384 13.6366 + H 10.9777 1.6331 12.8232 + H 12.5855 2.06161 12.3489 + H 16.0673 1.17338 11.5057 + H 15.9037 0.1526 10.0384 + H 18.2242 -0.3868 10.1041 + H 18.2968 0.2057 11.6346 + H 18.0612 2.66764 8.49299 + H 18.0218 3.5596 10.1526 + H 12.5744 1.00365 7.67796 + H 14.0936 1.60043 8.15254 + H 14.6194 -1.0039 8.03616 + H 12.8785 -1.3001 8.06617 + H 13.4209 0.29807 11.4482 + H 12.006 -0.4992 10.7908 + H 10.5108 1.83729 9.20021 + S 2.25875 6.06581 6.15355 + S 4.14063 6.17315 5.97153 + S 4.95999 4.25573 6.26858 + S 6.86805 4.05188 6.87505 + S 8.7219 3.2999 6.45078 + S 8.75562 2.3685 7.58734 + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 126 NQM= 126 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 12 12 12 16 16 16 16 16 16 16 + AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 16 16 16 16 16 16 16 16 16 16 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 16 16 16 16 1 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 121 122 123 124 125 126 + IAtWgt= 32 32 32 32 32 32 + AtmWgt= 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 + NucSpn= 0 0 0 0 0 0 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 + Leave Link 101 at Tue May 4 23:05:04 2021, MaxMem= 100000000 cpu: 0.3 elap: 0.1 + (Enter /home/App/g16.b01/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 13.170600 3.011890 5.155170 + 2 6 0 12.113600 3.027300 4.224540 + 3 6 0 11.336100 0.868697 6.255570 + 4 6 0 9.688920 -3.305800 12.333000 + 5 6 0 10.921800 -2.396500 12.284800 + 6 6 0 9.581980 -1.910300 10.480000 + 7 6 0 14.114000 -0.761100 2.498760 + 8 6 0 13.876800 0.251166 1.342250 + 9 6 0 11.853400 -0.493500 2.159930 + 10 6 0 9.648470 -1.781900 6.038960 + 11 6 0 9.729690 -2.867800 4.964170 + 12 6 0 11.834600 -2.363000 5.774470 + 13 6 0 16.568200 -0.026600 6.577820 + 14 6 0 15.550000 -0.294000 5.525380 + 15 6 0 17.625600 -0.262300 4.562160 + 16 6 0 14.284700 6.283520 8.526460 + 17 6 0 13.272500 5.892740 7.460090 + 18 6 0 13.279400 4.315010 9.135970 + 19 6 0 17.462000 3.610430 5.245340 + 20 6 0 16.250900 4.281430 5.803150 + 21 6 0 18.115100 5.602610 6.243530 + 22 6 0 8.587600 2.991690 10.804300 + 23 6 0 8.387010 1.673610 10.002800 + 24 6 0 8.017410 1.261630 12.260100 + 25 6 0 11.637200 4.719520 12.472300 + 26 6 0 12.382300 4.319350 13.729900 + 27 6 0 11.679200 2.451290 12.749700 + 28 6 0 16.520100 0.985962 10.517000 + 29 6 0 17.955800 0.537701 10.661700 + 30 6 0 17.867000 2.546570 9.620980 + 31 6 0 13.316400 0.852580 8.464500 + 32 6 0 13.675500 -0.669800 8.484760 + 33 6 0 12.974500 0.018091 10.488500 + 34 8 0 11.417100 1.278520 6.720620 + 35 8 0 10.722800 -1.441800 11.157000 + 36 8 0 9.104580 -3.180800 10.981400 + 37 8 0 12.464700 0.131432 0.962589 + 38 8 0 12.813600 -1.463700 2.667440 + 39 8 0 11.177000 -3.107100 4.712080 + 40 8 0 10.922000 -1.650800 6.582520 + 41 8 0 16.203800 -0.238700 4.243300 + 42 8 0 17.792400 0.287349 5.833780 + 43 8 0 12.942700 4.502900 7.777420 + 44 8 0 14.282400 5.269730 9.545660 + 45 8 0 16.732600 5.367210 6.678580 + 46 8 0 18.654200 4.367300 5.714810 + 47 8 0 7.903230 0.654479 10.959500 + 48 8 0 8.168490 2.706730 12.167400 + 49 8 0 11.828300 3.034980 14.052400 + 50 8 0 11.147900 3.505740 11.902300 + 51 8 0 18.787000 1.624540 10.199900 + 52 8 0 16.473700 2.209830 9.759650 + 53 8 0 13.906100 -0.910100 9.892210 + 54 8 0 12.739000 1.208210 9.728890 + 55 8 0 8.615480 3.799050 6.426570 + 56 1 0 14.258500 2.884380 4.990160 + 57 1 0 12.831000 2.532690 5.993890 + 58 1 0 11.826400 2.237420 3.385460 + 59 1 0 11.282600 3.505930 4.713910 + 60 1 0 9.053430 -2.945700 13.175600 + 61 1 0 9.815400 -4.381000 12.492300 + 62 1 0 11.919200 -2.942700 12.140000 + 63 1 0 11.156900 -1.801500 13.207600 + 64 1 0 9.828130 -2.138900 9.392870 + 65 1 0 8.813310 -1.100100 10.468100 + 66 1 0 14.422800 -0.226000 3.390660 + 67 1 0 14.834200 -1.599800 2.456390 + 68 1 0 14.440200 0.042287 0.391728 + 69 1 0 13.986800 1.325710 1.637990 + 70 1 0 10.964900 -0.965400 1.730540 + 71 1 0 11.453700 0.300600 2.837370 + 72 1 0 8.807660 -2.023900 6.831750 + 73 1 0 9.366380 -0.772200 5.773070 + 74 1 0 9.276990 -2.664300 4.011320 + 75 1 0 9.366100 -3.852000 5.278250 + 76 1 0 12.468900 -1.657500 5.186960 + 77 1 0 12.427700 -2.945100 6.515590 + 78 1 0 16.729900 -0.874200 7.277850 + 79 1 0 16.338900 0.860955 7.182330 + 80 1 0 14.726400 0.438859 5.406640 + 81 1 0 15.146300 -1.365300 5.570710 + 82 1 0 18.124100 0.430080 3.765960 + 83 1 0 18.010800 -1.292400 4.370980 + 84 1 0 13.953200 7.203820 9.039340 + 85 1 0 15.356300 6.391220 8.232160 + 86 1 0 13.553000 5.790850 6.380270 + 87 1 0 12.322400 6.497290 7.518490 + 88 1 0 13.820700 3.359600 9.205440 + 89 1 0 12.518100 4.453730 9.902460 + 90 1 0 17.360600 3.548000 4.132280 + 91 1 0 17.664400 2.562610 5.565180 + 92 1 0 15.648500 3.631050 6.466190 + 93 1 0 15.604800 4.753240 4.985690 + 94 1 0 18.686300 5.887260 7.154010 + 95 1 0 18.216400 6.420710 5.528290 + 96 1 0 8.013500 3.842320 10.331400 + 97 1 0 9.671270 3.283420 10.780900 + 98 1 0 9.262890 1.366570 9.382320 + 99 1 0 7.595920 1.610730 9.183370 + 100 1 0 8.897190 0.832119 12.855600 + 101 1 0 7.114170 1.084720 12.943000 + 102 1 0 12.253800 5.200570 11.680500 + 103 1 0 10.746300 5.382290 12.693600 + 104 1 0 12.170700 4.900120 14.684300 + 105 1 0 13.460500 4.303840 13.636600 + 106 1 0 10.977700 1.633100 12.823200 + 107 1 0 12.585500 2.061610 12.348900 + 108 1 0 16.067300 1.173380 11.505700 + 109 1 0 15.903700 0.152602 10.038400 + 110 1 0 18.224200 -0.386800 10.104100 + 111 1 0 18.296800 0.205700 11.634600 + 112 1 0 18.061200 2.667640 8.492990 + 113 1 0 18.021800 3.559600 10.152600 + 114 1 0 12.574400 1.003650 7.677960 + 115 1 0 14.093600 1.600430 8.152540 + 116 1 0 14.619400 -1.003900 8.036160 + 117 1 0 12.878500 -1.300100 8.066170 + 118 1 0 13.420900 0.298069 11.448200 + 119 1 0 12.006000 -0.499200 10.790800 + 120 1 0 10.510800 1.837290 9.200210 + 121 16 0 2.258750 6.065810 6.153550 + 122 16 0 4.140630 6.173150 5.971530 + 123 16 0 4.959990 4.255730 6.268580 + 124 16 0 6.868050 4.051880 6.875050 + 125 16 0 8.721900 3.299900 6.450780 + 126 16 0 8.755620 2.368500 7.587340 + --------------------------------------------------------------------- + Stoichiometry C33H65O22S6(2) + Framework group C1[X(C33H65O22S6)] + Deg. of freedom 372 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366977 -2.417388 -1.564198 + 2 6 0 0.421220 -3.451300 -1.422329 + 3 6 0 -0.097740 -1.585324 0.952113 + 4 6 0 -1.444945 4.145309 5.687054 + 5 6 0 -0.419866 4.255485 4.552939 + 6 6 0 -1.652786 2.339170 4.242363 + 7 6 0 3.292966 -5.087356 1.803859 + 8 6 0 2.968763 -6.227496 0.797164 + 9 6 0 1.066966 -5.648980 1.965822 + 10 6 0 -1.193052 -2.064333 3.866134 + 11 6 0 -0.794938 -3.160867 4.856118 + 12 6 0 1.080141 -2.120696 3.993461 + 13 6 0 5.153201 -0.753964 0.822761 + 14 6 0 4.313365 -1.914461 1.227464 + 15 6 0 6.422408 -2.656233 0.738971 + 16 6 0 1.480050 1.159157 -4.805482 + 17 6 0 0.672054 -0.018716 -4.281880 + 18 6 0 0.835544 1.594877 -2.648650 + 19 6 0 5.423816 -1.863785 -2.984788 + 20 6 0 4.055738 -1.411976 -3.375156 + 21 6 0 5.567869 -0.736971 -5.009941 + 22 6 0 -3.633383 2.723558 -0.345986 + 23 6 0 -3.489552 1.861739 0.941085 + 24 6 0 -3.981383 4.053569 1.537507 + 25 6 0 -1.162792 4.755177 -2.545164 + 26 6 0 -0.475237 6.068922 -2.231779 + 27 6 0 -0.694572 4.958994 -0.317427 + 28 6 0 4.530793 3.190929 0.051292 + 29 6 0 6.006842 3.468183 0.217189 + 30 6 0 5.617126 2.492011 -1.788241 + 31 6 0 1.627524 0.814775 0.698717 + 32 6 0 2.280205 0.820856 2.120327 + 33 6 0 1.269280 2.763344 1.690978 + 34 8 0 -0.144731 -1.100873 0.559830 + 35 8 0 -0.698024 3.145900 3.596678 + 36 8 0 -1.911803 2.745494 5.606656 + 37 8 0 1.651551 -6.754979 1.170284 + 38 8 0 2.149301 -5.077799 2.755216 + 39 8 0 0.688227 -3.269821 4.793904 + 40 8 0 -0.028770 -1.387873 3.517750 + 41 8 0 5.061318 -3.119458 0.976882 + 42 8 0 6.354750 -1.356419 0.236118 + 43 8 0 0.598273 0.215881 -2.839437 + 44 8 0 1.583996 2.137980 -3.757796 + 45 8 0 4.225498 -0.455403 -4.485779 + 46 8 0 6.390679 -1.248342 -3.934000 + 47 8 0 -3.848168 2.728455 2.084826 + 48 8 0 -4.114215 4.025643 0.087918 + 49 8 0 -0.789240 6.289018 -0.848490 + 50 8 0 -1.343294 4.097132 -1.291381 + 51 8 0 6.643864 3.131640 -1.034335 + 52 8 0 4.312552 2.474431 -1.178580 + 53 8 0 2.419853 2.235727 2.385801 + 54 8 0 0.873587 2.023907 0.531016 + 55 8 0 -3.353056 -1.598171 -1.376135 + 56 1 0 2.469040 -2.473191 -1.660930 + 57 1 0 1.052182 -1.634881 -0.983681 + 58 1 0 0.378533 -4.341670 -0.637556 + 59 1 0 -0.531232 -3.034682 -1.702322 + 60 1 0 -2.216483 4.929295 5.503781 + 61 1 0 -1.121700 4.280586 6.723703 + 62 1 0 0.675742 4.196332 4.884981 + 63 1 0 -0.396951 5.217137 3.973665 + 64 1 0 -1.264076 1.276259 4.359937 + 65 1 0 -2.563279 2.275088 3.598690 + 66 1 0 3.402658 -4.150813 1.267175 + 67 1 0 4.167028 -5.083194 2.482017 + 68 1 0 3.649981 -7.121135 0.840685 + 69 1 0 2.833177 -5.885996 -0.260759 + 70 1 0 0.335503 -6.183586 2.578729 + 71 1 0 0.454238 -4.990192 1.302616 + 72 1 0 -2.039715 -1.371345 4.309948 + 73 1 0 -1.644861 -2.323864 2.918359 + 74 1 0 -1.186875 -4.148042 4.694428 + 75 1 0 -0.982471 -2.919353 5.907781 + 76 1 0 1.613296 -2.615392 3.147141 + 77 1 0 1.704750 -1.342206 4.487105 + 78 1 0 5.414078 -0.069867 1.658566 + 79 1 0 4.694870 -0.146906 0.030815 + 80 1 0 3.374884 -2.093032 0.664556 + 81 1 0 4.129581 -1.947181 2.357891 + 82 1 0 6.845513 -3.372868 -0.079102 + 83 1 0 7.022134 -2.841082 1.662114 + 84 1 0 0.924182 1.665660 -5.614405 + 85 1 0 2.531431 0.981055 -5.136264 + 86 1 0 1.068234 -1.066547 -4.294711 + 87 1 0 -0.380911 -0.038596 -4.684931 + 88 1 0 1.547884 1.687789 -1.815236 + 89 1 0 -0.007214 2.282749 -2.594606 + 90 1 0 5.442818 -2.982829 -2.963346 + 91 1 0 5.800423 -1.560147 -1.981214 + 92 1 0 3.535519 -0.837044 -2.585012 + 93 1 0 3.408724 -2.275543 -3.754518 + 94 1 0 5.981777 0.236758 -5.351703 + 95 1 0 5.570814 -1.409979 -5.869109 + 96 1 0 -4.318556 2.222693 -1.091955 + 97 1 0 -2.632683 2.822186 -0.844850 + 98 1 0 -2.515225 1.325201 1.037264 + 99 1 0 -4.170866 0.963236 1.113559 + 100 1 0 -3.093918 4.722083 1.817876 + 101 1 0 -4.891538 4.633051 1.923915 + 102 1 0 -0.582674 4.048023 -3.179158 + 103 1 0 -2.185092 4.905312 -3.008092 + 104 1 0 -0.888099 7.015307 -2.708063 + 105 1 0 0.588181 6.087167 -2.432453 + 106 1 0 -1.222052 4.931990 0.624897 + 107 1 0 0.305141 4.641201 -0.134527 + 108 1 0 3.958110 4.133237 0.009197 + 109 1 0 4.141621 2.623391 0.962303 + 110 1 0 6.506248 2.910559 1.040175 + 111 1 0 6.313641 4.459415 0.527629 + 112 1 0 5.889126 1.394868 -2.005098 + 113 1 0 5.515192 3.070556 -2.782075 + 114 1 0 0.948190 -0.038761 0.653843 + 115 1 0 2.265475 0.610197 -0.202285 + 116 1 0 3.310000 0.461305 2.238892 + 117 1 0 1.668624 0.301122 2.871026 + 118 1 0 1.557753 3.772936 1.380831 + 119 1 0 0.399584 2.946287 2.403108 + 120 1 0 -1.375114 1.289067 0.322518 + 121 16 0 -9.979642 -2.450785 -2.367174 + 122 16 0 -8.148622 -2.433482 -2.850074 + 123 16 0 -6.994311 -2.117935 -1.116844 + 124 16 0 -5.150207 -1.324576 -1.257971 + 125 16 0 -3.151761 -1.579884 -0.906872 + 126 16 0 -3.040276 -0.477901 0.059366 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0313286 0.0209685 0.0191354 + Leave Link 202 at Tue May 4 23:05:04 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l301.exe) + Standard basis: VSTO-6G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 + EC= 5683.371555473 ECS= 32.013707159 EG= 1.394212152 + EHC= 85.293078298 EAt= -436.580545565 AtH= 17.106830160 + EPDDG= 0.000000000 ECC= 5802.072553082 EAtT= 453.687375725 + There are 345 symmetry adapted cartesian basis functions of A symmetry. + There are 339 symmetry adapted basis functions of A symmetry. + 339 basis functions, 2070 primitive gaussians, 345 cartesian basis functions + 183 alpha electrons 182 beta electrons + nuclear repulsion energy 6255.7599288065 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 + Integral buffers will be 131072 words long. + Regular integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D3 Dispersion energy= -0.0676929131 Hartrees. + Nuclear repulsion after empirical dispersion term = 6255.6922358934 Hartrees. + Leave Link 301 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l302.exe) + Do NDO integrals. + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 339 RedAO= F EigKep= 0.00D+00 NBF= 339 + NBsUse= 339 1.00D-04 EigRej= 0.00D+00 NBFU= 339 + Leave Link 302 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l401.exe) + Nonelectrostatic core Hamiltonian diagonalized for initial guess. + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Leave Link 401 at Tue May 4 23:05:05 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.1 + (Enter /home/App/g16.b01/g16/l502.exe) + Keep J ints in memory in canonical form, NReq=2242629. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 2000 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 885 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Overlap will be assumed to be unity. + NGot= 100000000 LenX= 99303152 LenY= 99183686 + Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= 154.151479906404 + DIIS: error= 2.57D-01 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 2.57D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + GapD= 2.000 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.61D-02 MaxDP=1.00D+00 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + E= 321.191822287871 Delta-E= 167.040342381467 Rises=F Damp=T + DIIS: error= 2.63D-01 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 2.63D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-Com: 0.517D+00 0.483D+00 + Coeff-En: 0.750D+00 0.250D+00 + Coeff: 0.750D+00 0.250D+00 + RMSDP=2.39D-02 MaxDP=8.76D-01 DE= 1.67D+02 OVMax= 0.00D+00 + + Cycle 3 Pass 1 IDiag 1: + E= 509.315523330374 Delta-E= 188.123701042503 Rises=F Damp=F + DIIS: error= 3.37D-01 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 154.151479906404 IErMin= 1 ErrMin= 2.57D-01 + ErrMax= 3.37D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D+01 BMatP= 3.94D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 4 forward-backward iterations + Coeff-En: 0.733D+00 0.132D+00 0.135D+00 + Coeff: 0.733D+00 0.132D+00 0.135D+00 + RMSDP=2.65D-02 MaxDP=1.00D+00 DE= 1.88D+02 OVMax= 0.00D+00 + + Cycle 4 Pass 1 IDiag 1: + E= 292.528863253760 Delta-E= -216.786660076614 Rises=F Damp=F + DIIS: error= 2.47D-01 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 154.151479906404 IErMin= 4 ErrMin= 2.47D-01 + ErrMax= 2.47D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D+01 BMatP= 3.94D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 2 forward-backward iterations + Coeff-En: 0.671D+00 0.000D+00 0.114D+00 0.215D+00 + Coeff: 0.671D+00 0.000D+00 0.114D+00 0.215D+00 + RMSDP=2.15D-02 MaxDP=1.00D+00 DE=-2.17D+02 OVMax= 0.00D+00 + + Cycle 5 Pass 1 IDiag 1: + E= 120.852549580980 Delta-E= -171.676313672780 Rises=F Damp=F + DIIS: error= 9.45D-02 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 9.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+01 BMatP= 3.94D+01 + IDIUse=3 WtCom= 5.46D-02 WtEn= 9.45D-01 + EnCoef did 3 forward-backward iterations + Coeff-Com: 0.272D+00 0.880D-01 0.372D-01 0.116D+00 0.487D+00 + Coeff-En: 0.323D+00 0.000D+00 0.000D+00 0.142D+00 0.536D+00 + Coeff: 0.320D+00 0.480D-02 0.203D-02 0.140D+00 0.533D+00 + RMSDP=2.86D-02 MaxDP=9.83D-01 DE=-1.72D+02 OVMax= 0.00D+00 + + Cycle 6 Pass 1 IDiag 1: + E= 441.338620221711 Delta-E= 320.486070640731 Rises=F Damp=F + DIIS: error= 4.17D-01 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 4.17D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.818D+00 0.182D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.818D+00 0.182D+00 + RMSDP=2.31D-02 MaxDP=9.22D-01 DE= 3.20D+02 OVMax= 0.00D+00 + + Cycle 7 Pass 1 IDiag 1: + E= 195.375871133710 Delta-E= -245.962749088001 Rises=F Damp=F + DIIS: error= 5.73D-01 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 5.73D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 7 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.730D+00 0.101D+00 + Coeff-En: 0.170D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.730D+00 0.101D+00 + Coeff: 0.170D+00 + RMSDP=1.95D-02 MaxDP=8.20D-01 DE=-2.46D+02 OVMax= 0.00D+00 + + Cycle 8 Pass 1 IDiag 1: + E= 179.814462672834 Delta-E= -15.561408460876 Rises=F Damp=F + DIIS: error= 1.71D-01 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 1.71D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 100 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.464D-02 0.616D+00 0.000D+00 + Coeff-En: 0.181D+00 0.199D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.464D-02 0.616D+00 0.000D+00 + Coeff: 0.181D+00 0.199D+00 + RMSDP=1.89D-02 MaxDP=9.93D-01 DE=-1.56D+01 OVMax= 0.00D+00 + + Cycle 9 Pass 1 IDiag 1: + E= 171.577958842905 Delta-E= -8.236503829929 Rises=F Damp=F + DIIS: error= 4.46D-01 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 5 EnMin= 120.852549580980 IErMin= 5 ErrMin= 9.45D-02 + ErrMax= 4.46D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D+01 BMatP= 1.38D+01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 100 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.323D-02 0.576D+00 0.000D+00 + Coeff-En: 0.150D+00 0.191D+00 0.801D-01 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.323D-02 0.576D+00 0.000D+00 + Coeff: 0.150D+00 0.191D+00 0.801D-01 + RMSDP=1.40D-02 MaxDP=8.48D-01 DE=-8.24D+00 OVMax= 0.00D+00 + + Cycle 10 Pass 1 IDiag 1: + E= 95.9561155079018 Delta-E= -75.621843335003 Rises=F Damp=F + DIIS: error= 9.40D-02 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 9.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D+00 BMatP= 1.38D+01 + IDIUse=3 WtCom= 6.05D-02 WtEn= 9.40D-01 + EnCoef did 1 forward-backward iterations + Coeff-Com: 0.365D-01 0.399D-01 0.106D-01 0.139D-01 0.248D+00 0.840D-02 + Coeff-Com: 0.145D-01 0.603D-01 0.185D-01 0.549D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.214D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.251D-01 0.760D+00 + Coeff: 0.221D-02 0.242D-02 0.639D-03 0.843D-03 0.216D+00 0.508D-03 + Coeff: 0.875D-03 0.365D-02 0.247D-01 0.748D+00 + RMSDP=1.74D-02 MaxDP=1.00D+00 DE=-7.56D+01 OVMax= 0.00D+00 + + Cycle 11 Pass 1 IDiag 1: + E= 276.271640354108 Delta-E= 180.315524846206 Rises=F Damp=F + DIIS: error= 3.31D-01 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 3.31D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D+01 BMatP= 3.18D+00 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + EnCoef did 12 forward-backward iterations + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.808D+00 0.603D-01 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.132D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.808D+00 0.603D-01 + RMSDP=1.33D-02 MaxDP=1.00D+00 DE= 1.80D+02 OVMax= 0.00D+00 + + Cycle 12 Pass 1 IDiag 1: + E= 101.035423766750 Delta-E= -175.236216587358 Rises=F Damp=F + DIIS: error= 1.48D-01 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=10 EnMin= 95.9561155079018 IErMin=10 ErrMin= 9.40D-02 + ErrMax= 1.48D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D+00 BMatP= 3.18D+00 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.597D+00 0.000D+00 0.403D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.597D+00 0.000D+00 0.403D+00 + RMSDP=8.82D-03 MaxDP=6.65D-01 DE=-1.75D+02 OVMax= 0.00D+00 + + Cycle 13 Pass 1 IDiag 1: + E= 90.3189584249312 Delta-E= -10.716465341819 Rises=F Damp=F + DIIS: error= 5.80D-02 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= 90.3189584249312 IErMin=13 ErrMin= 5.80D-02 + ErrMax= 5.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-01 BMatP= 3.18D+00 + IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 + Coeff-Com: 0.322D-02 0.695D-02-0.183D-03 0.659D-02 0.311D-01 0.317D-02 + Coeff-Com: 0.754D-02 0.156D-01-0.517D-03 0.243D+00-0.309D-02 0.109D+00 + Coeff-Com: 0.578D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.757D-01 0.000D+00 0.000D+00 + Coeff-En: 0.924D+00 + Coeff: 0.135D-02 0.292D-02-0.770D-04 0.277D-02 0.130D-01 0.133D-02 + Coeff: 0.317D-02 0.654D-02-0.217D-03 0.146D+00-0.130D-02 0.458D-01 + Coeff: 0.779D+00 + RMSDP=7.54D-03 MaxDP=9.42D-01 DE=-1.07D+01 OVMax= 0.00D+00 + + Cycle 14 Pass 1 IDiag 1: + E= 91.5963211511762 Delta-E= 1.277362726245 Rises=F Damp=F + DIIS: error= 9.90D-02 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=13 EnMin= 90.3189584249312 IErMin=13 ErrMin= 5.80D-02 + ErrMax= 9.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D+00 BMatP= 7.46D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.651D+00 0.349D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff: 0.651D+00 0.349D+00 + RMSDP=5.07D-03 MaxDP=7.45D-01 DE= 1.28D+00 OVMax= 0.00D+00 + + Cycle 15 Pass 1 IDiag 1: + E= 89.3764532065352 Delta-E= -2.219867944641 Rises=F Damp=F + DIIS: error= 2.55D-02 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= 89.3764532065352 IErMin=15 ErrMin= 2.55D-02 + ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-01 BMatP= 7.46D-01 + IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 + Coeff-Com: -0.258D-02 0.204D-02 0.269D-04 0.200D-02 0.447D-02 0.292D-03 + Coeff-Com: 0.102D-03 0.211D-02 0.109D-02 0.165D-01-0.372D-03 0.335D-01 + Coeff-Com: 0.168D+00-0.107D-01 0.783D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.192D-02 0.152D-02 0.200D-04 0.149D-02 0.333D-02 0.218D-03 + Coeff: 0.762D-04 0.157D-02 0.808D-03 0.123D-01-0.277D-03 0.250D-01 + Coeff: 0.125D+00-0.798D-02 0.839D+00 + RMSDP=1.68D-03 MaxDP=3.13D-01 DE=-2.22D+00 OVMax= 0.00D+00 + + Cycle 16 Pass 1 IDiag 1: + E= 89.2297503267027 Delta-E= -0.146702879832 Rises=F Damp=F + DIIS: error= 1.24D-02 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= 89.2297503267027 IErMin=16 ErrMin= 1.24D-02 + ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.06D-01 + IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 + Coeff-Com: -0.273D-02-0.441D-02 0.484D-03 0.692D-03-0.294D-02 0.933D-03 + Coeff-Com: -0.596D-03 0.851D-03 0.145D-02 0.705D-02 0.680D-03 0.573D-02 + Coeff-Com: 0.250D-01-0.523D-02-0.244D-01 0.997D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.239D-02-0.386D-02 0.423D-03 0.606D-03-0.257D-02 0.817D-03 + Coeff: -0.522D-03 0.745D-03 0.127D-02 0.618D-02 0.596D-03 0.501D-02 + Coeff: 0.219D-01-0.458D-02-0.213D-01 0.998D+00 + RMSDP=9.26D-04 MaxDP=1.38D-01 DE=-1.47D-01 OVMax= 0.00D+00 + + Cycle 17 Pass 1 IDiag 3: + E= 89.1864243718801 Delta-E= -0.043325954823 Rises=F Damp=F + DIIS: error= 1.19D-02 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= 89.1864243718801 IErMin=17 ErrMin= 1.19D-02 + ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-02 BMatP= 2.03D-02 + IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01 + Coeff-Com: -0.568D-03-0.133D-02 0.669D-03 0.392D-03-0.817D-03 0.240D-03 + Coeff-Com: -0.108D-02 0.140D-02 0.306D-03 0.502D-02 0.378D-03 0.448D-02 + Coeff-Com: 0.221D-01-0.271D-02-0.101D+00-0.194D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.501D-03-0.117D-02 0.590D-03 0.345D-03-0.720D-03 0.212D-03 + Coeff: -0.953D-03 0.124D-02 0.269D-03 0.442D-02 0.333D-03 0.395D-02 + Coeff: 0.195D-01-0.239D-02-0.889D-01-0.171D+00 0.123D+01 + Gap= 0.148 Goal= None Shift= 0.000 + Gap= 0.160 Goal= None Shift= 0.000 + RMSDP=8.63D-04 MaxDP=8.58D-02 DE=-4.33D-02 OVMax= 2.00D-01 + + Cycle 18 Pass 1 IDiag 3: + E= 89.1614690948745 Delta-E= -0.024955277006 Rises=F Damp=F + DIIS: error= 4.66D-03 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= 89.1614690948745 IErMin=18 ErrMin= 4.66D-03 + ErrMax= 4.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-03 BMatP= 1.06D-02 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.66D-02 + Coeff-Com: -0.101D-02-0.109D-02 0.405D-03 0.356D-03 0.586D-04 0.254D-03 + Coeff-Com: -0.680D-03 0.581D-03 0.331D-03-0.169D-02 0.199D-03 0.295D-02 + Coeff-Com: 0.880D-02-0.412D-02-0.855D-02 0.110D+00-0.489D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.966D-03-0.104D-02 0.386D-03 0.339D-03 0.559D-04 0.242D-03 + Coeff: -0.648D-03 0.554D-03 0.316D-03-0.161D-02 0.190D-03 0.281D-02 + Coeff: 0.839D-02-0.392D-02-0.815D-02 0.104D+00-0.466D+00 0.136D+01 + Gap= 0.185 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-04 MaxDP=3.40D-02 DE=-2.50D-02 OVMax= 8.40D-02 + + Cycle 19 Pass 1 IDiag 3: + E= 89.1543234323026 Delta-E= -0.007145662572 Rises=F Damp=F + DIIS: error= 1.99D-03 at cycle 19 NSaved= 19. + NSaved=19 IEnMin=19 EnMin= 89.1543234323026 IErMin=19 ErrMin= 1.99D-03 + ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 4.09D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02 + Coeff-Com: -0.315D-03-0.359D-03 0.204D-03 0.165D-03-0.404D-03 0.819D-04 + Coeff-Com: -0.439D-03 0.445D-03 0.113D-04-0.543D-03 0.130D-03 0.103D-02 + Coeff-Com: 0.252D-02-0.314D-02-0.559D-02 0.101D-01 0.113D+00-0.606D+00 + Coeff-Com: 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.309D-03-0.351D-03 0.200D-03 0.162D-03-0.396D-03 0.803D-04 + Coeff: -0.430D-03 0.436D-03 0.111D-04-0.532D-03 0.128D-03 0.101D-02 + Coeff: 0.247D-02-0.308D-02-0.548D-02 0.993D-02 0.111D+00-0.594D+00 + Coeff: 0.148D+01 + Gap= 0.191 Goal= None Shift= 0.000 + Gap= 0.170 Goal= None Shift= 0.000 + RMSDP=2.63D-04 MaxDP=2.18D-02 DE=-7.15D-03 OVMax= 3.43D-02 + + Cycle 20 Pass 1 IDiag 3: + E= 89.1510785552282 Delta-E= -0.003244877074 Rises=F Damp=F + DIIS: error= 1.93D-03 at cycle 20 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1510785552282 IErMin=20 ErrMin= 1.93D-03 + ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-04 BMatP= 1.46D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.913D-04-0.320D-03 0.134D-03 0.103D-03-0.434D-04 0.332D-04 + Coeff-Com: -0.219D-03 0.156D-03 0.857D-04-0.295D-03 0.610D-04 0.547D-03 + Coeff-Com: -0.903D-03-0.696D-03-0.174D-02-0.125D-01 0.377D-01-0.985D-01 + Coeff-Com: -0.281D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.895D-04-0.314D-03 0.131D-03 0.101D-03-0.426D-04 0.325D-04 + Coeff: -0.215D-03 0.153D-03 0.841D-04-0.289D-03 0.598D-04 0.536D-03 + Coeff: -0.885D-03-0.683D-03-0.171D-02-0.123D-01 0.370D-01-0.966D-01 + Coeff: -0.275D+00 0.135D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=2.62D-04 MaxDP=2.78D-02 DE=-3.24D-03 OVMax= 4.30D-02 + + Cycle 21 Pass 1 IDiag 3: + E= 89.1485127163778 Delta-E= -0.002565838850 Rises=F Damp=F + DIIS: error= 2.22D-03 at cycle 21 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1485127163778 IErMin=19 ErrMin= 1.93D-03 + ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 6.44D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.154D-03-0.273D-03 0.102D-03-0.615D-05 0.316D-04-0.206D-03 + Coeff-Com: 0.157D-03 0.589D-04-0.214D-03 0.474D-04 0.496D-03-0.894D-03 + Coeff-Com: -0.691D-03-0.140D-02 0.183D-02 0.205D-01-0.551D-01-0.179D+00 + Coeff-Com: 0.719D+00 0.496D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.151D-03-0.267D-03 0.996D-04-0.603D-05 0.310D-04-0.202D-03 + Coeff: 0.154D-03 0.577D-04-0.210D-03 0.465D-04 0.486D-03-0.876D-03 + Coeff: -0.677D-03-0.137D-02 0.180D-02 0.201D-01-0.540D-01-0.176D+00 + Coeff: 0.705D+00 0.506D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=1.34D-02 DE=-2.57D-03 OVMax= 1.94D-02 + + Cycle 22 Pass 1 IDiag 3: + E= 89.1473792272564 Delta-E= -0.001133489121 Rises=F Damp=F + DIIS: error= 2.43D-03 at cycle 22 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1473792272564 IErMin=18 ErrMin= 1.93D-03 + ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-04 BMatP= 5.44D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.141D-03-0.265D-03 0.960D-04-0.195D-04-0.183D-03 0.151D-03 + Coeff-Com: 0.522D-04-0.146D-03 0.446D-04 0.471D-03-0.707D-03-0.711D-03 + Coeff-Com: -0.392D-03 0.290D-02 0.963D-02-0.481D-01-0.139D+00 0.703D+00 + Coeff-Com: 0.274D-02 0.471D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.138D-03-0.260D-03 0.941D-04-0.191D-04-0.179D-03 0.148D-03 + Coeff: 0.512D-04-0.143D-03 0.438D-04 0.462D-03-0.694D-03-0.697D-03 + Coeff: -0.385D-03 0.284D-02 0.944D-02-0.471D-01-0.136D+00 0.689D+00 + Coeff: 0.269D-02 0.481D+00 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=5.23D-05 MaxDP=6.42D-03 DE=-1.13D-03 OVMax= 9.04D-03 + + Cycle 23 Pass 1 IDiag 3: + E= 89.1468497877440 Delta-E= -0.000529439512 Rises=F Damp=F + DIIS: error= 2.53D-03 at cycle 23 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1468497877440 IErMin=17 ErrMin= 1.93D-03 + ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.141D-03 0.449D-04-0.205D-04-0.208D-03 0.203D-03 0.369D-04 + Coeff-Com: -0.927D-04 0.447D-04 0.432D-03-0.671D-03-0.873D-03 0.726D-03 + Coeff-Com: -0.171D-02 0.140D-01-0.534D-01-0.130D+00 0.687D+00 0.745D-02 + Coeff-Com: 0.422D+00 0.547D-01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.138D-03 0.440D-04-0.201D-04-0.204D-03 0.200D-03 0.362D-04 + Coeff: -0.909D-04 0.438D-04 0.424D-03-0.658D-03-0.856D-03 0.712D-03 + Coeff: -0.168D-02 0.137D-01-0.524D-01-0.127D+00 0.674D+00 0.731D-02 + Coeff: 0.414D+00 0.730D-01 + Gap= 0.198 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.24D-05 MaxDP=1.21D-03 DE=-5.29D-04 OVMax= 1.62D-03 + + Cycle 24 Pass 1 IDiag 3: + E= 89.1467548725059 Delta-E= -0.000094915238 Rises=F Damp=F + DIIS: error= 2.55D-03 at cycle 24 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1467548725059 IErMin=16 ErrMin= 1.93D-03 + ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.142D-03-0.790D-04-0.170D-03 0.147D-03 0.657D-04-0.211D-03 + Coeff-Com: 0.374D-04 0.476D-03-0.936D-03-0.471D-03-0.241D-02 0.447D-02 + Coeff-Com: 0.126D-01-0.527D-01-0.123D+00 0.680D+00 0.539D-01 0.354D+00 + Coeff-Com: -0.985D+00 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.139D-03-0.774D-04-0.166D-03 0.144D-03 0.644D-04-0.207D-03 + Coeff: 0.367D-04 0.467D-03-0.918D-03-0.461D-03-0.236D-02 0.438D-02 + Coeff: 0.124D-01-0.517D-01-0.121D+00 0.667D+00 0.529D-01 0.347D+00 + Coeff: -0.966D+00 0.106D+01 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=5.52D-06 MaxDP=6.25D-04 DE=-9.49D-05 OVMax= 7.78D-04 + + Cycle 25 Pass 1 IDiag 3: + E= 89.1467260197123 Delta-E= -0.000028852794 Rises=F Damp=F + DIIS: error= 2.54D-03 at cycle 25 NSaved= 20. + NSaved=20 IEnMin=20 EnMin= 89.1467260197123 IErMin=15 ErrMin= 1.93D-03 + ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Coeff-Com: -0.154D-03-0.146D-03-0.183D-03 0.187D-03 0.690D-04-0.266D-03 + Coeff-Com: 0.374D-03-0.790D-03-0.582D-03-0.371D-02 0.101D-01 0.206D-02 + Coeff-Com: -0.239D-01-0.157D+00 0.706D+00-0.146D-02 0.346D+00-0.120D+01 + Coeff-Com: 0.517D+01-0.385D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.151D-03-0.143D-03-0.179D-03 0.183D-03 0.677D-04-0.261D-03 + Coeff: 0.367D-03-0.774D-03-0.571D-03-0.364D-02 0.990D-02 0.202D-02 + Coeff: -0.235D-01-0.154D+00 0.693D+00-0.143D-02 0.339D+00-0.118D+01 + Coeff: 0.507D+01-0.376D+01 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.176 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=1.11D-03 DE=-2.89D-05 OVMax= 1.73D-03 + + Cycle 26 Pass 1 IDiag 3: + E= 89.1467917305517 Delta-E= 0.000065710839 Rises=F Damp=F + DIIS: error= 2.51D-03 at cycle 26 NSaved= 20. + NSaved=20 IEnMin=19 EnMin= 89.1467260197123 IErMin=14 ErrMin= 1.93D-03 + ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Large coefficients: NSaved= 20 BigCof= 10.20 CofMax= 10.00 Det=-2.23D-07 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 10.06 CofMax= 10.00 Det=-2.24D-07 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 10.07 CofMax= 10.00 Det=-2.24D-07 + Inversion failed. Reducing to 17 matrices. + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.273D-03-0.945D-04 0.288D-03-0.152D-02 0.196D-03-0.322D-02 + Coeff-Com: 0.124D-01 0.269D-02-0.564D-01-0.142D+00 0.891D+00-0.109D+00 + Coeff-Com: 0.192D+00-0.177D+01 0.136D+01-0.937D+01 0.999D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.273D-03-0.945D-04 0.288D-03-0.152D-02 0.196D-03-0.322D-02 + Coeff: 0.124D-01 0.269D-02-0.564D-01-0.142D+00 0.891D+00-0.109D+00 + Coeff: 0.192D+00-0.177D+01 0.136D+01-0.937D+01 0.999D+01 + Gap= 0.195 Goal= None Shift= 0.000 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=1.26D-04 MaxDP=1.52D-02 DE= 6.57D-05 OVMax= 2.31D-02 + + Cycle 27 Pass 1 IDiag 3: + E= 89.1478672678450 Delta-E= 0.001075537293 Rises=F Damp=F + DIIS: error= 2.24D-03 at cycle 27 NSaved= 18. + NSaved=18 IEnMin=16 EnMin= 89.1467260197123 IErMin=11 ErrMin= 1.93D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-04 BMatP= 5.42D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.303D-03-0.447D-03-0.315D-04-0.382D-02 0.118D-02-0.127D-03 + Coeff-Com: 0.807D-02 0.516D-02-0.516D-01 0.582D-01 0.212D+00 0.469D-01 + Coeff-Com: 0.842D-01-0.286D+00-0.294D+01-0.997D+00 0.882D+00 0.399D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.303D-03-0.447D-03-0.315D-04-0.382D-02 0.118D-02-0.127D-03 + Coeff: 0.807D-02 0.516D-02-0.516D-01 0.582D-01 0.212D+00 0.469D-01 + Coeff: 0.842D-01-0.286D+00-0.294D+01-0.997D+00 0.882D+00 0.399D+01 + Gap= 0.193 Goal= None Shift= 0.000 + Gap= 0.177 Goal= None Shift= 0.000 + RMSDP=3.90D-04 MaxDP=4.42D-02 DE= 1.08D-03 OVMax= 7.39D-02 + + Cycle 28 Pass 1 IDiag 3: + E= 89.1502988018965 Delta-E= 0.002431534052 Rises=F Damp=F + DIIS: error= 1.36D-03 at cycle 28 NSaved= 19. + NSaved=19 IEnMin=16 EnMin= 89.1467260197123 IErMin=19 ErrMin= 1.36D-03 + ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 4.49D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.256D-05-0.131D-03 0.664D-04-0.256D-02 0.558D-03 0.271D-02 + Coeff-Com: 0.634D-02-0.344D-01 0.806D-01-0.113D+00 0.128D+00-0.749D-01 + Coeff-Com: 0.222D-01-0.439D+00 0.496D+01 0.411D+00-0.416D+01-0.168D+01 + Coeff-Com: 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.256D-05-0.131D-03 0.664D-04-0.256D-02 0.558D-03 0.271D-02 + Coeff: 0.634D-02-0.344D-01 0.806D-01-0.113D+00 0.128D+00-0.749D-01 + Coeff: 0.222D-01-0.439D+00 0.496D+01 0.411D+00-0.416D+01-0.168D+01 + Coeff: 0.190D+01 + Gap= 0.195 Goal= None Shift= 0.000 + Gap= 0.178 Goal= None Shift= 0.000 + RMSDP=1.92D-04 MaxDP=2.04D-02 DE= 2.43D-03 OVMax= 3.65D-02 + + Cycle 29 Pass 1 IDiag 3: + E= 89.1506812046910 Delta-E= 0.000382402794 Rises=F Damp=F + DIIS: error= 7.57D-04 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=16 EnMin= 89.1467260197123 IErMin=20 ErrMin= 7.57D-04 + ErrMax= 7.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 2.12D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.57D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.440D-04-0.249D-04 0.113D-04-0.601D-03-0.168D-03 0.293D-02 + Coeff-Com: -0.954D-02 0.923D-02-0.750D-03-0.245D-01 0.379D-01-0.117D+00 + Coeff-Com: 0.122D-01 0.521D-01-0.917D+00-0.374D+00 0.142D+01-0.169D+00 + Coeff-Com: -0.695D+00 0.177D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.440D-04-0.249D-04 0.113D-04-0.601D-03-0.168D-03 0.293D-02 + Coeff: -0.954D-02 0.923D-02-0.750D-03-0.245D-01 0.379D-01-0.117D+00 + Coeff: 0.122D-01 0.521D-01-0.917D+00-0.374D+00 0.142D+01-0.169D+00 + Coeff: -0.695D+00 0.177D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=1.52D-02 DE= 3.82D-04 OVMax= 3.07D-02 + + Cycle 30 Pass 1 IDiag 3: + E= 89.1506480882481 Delta-E= -0.000033116443 Rises=F Damp=F + DIIS: error= 4.26D-04 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=15 EnMin= 89.1467260197123 IErMin=20 ErrMin= 4.26D-04 + ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-05 BMatP= 9.26D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03 + Coeff-Com: -0.125D-04 0.131D-04 0.810D-04-0.830D-04 0.143D-02-0.509D-02 + Coeff-Com: 0.481D-04 0.144D-01-0.229D-01 0.633D-01-0.152D+00-0.190D-01 + Coeff-Com: 0.598D-01-0.443D+00 0.126D+01-0.945D+00 0.271D+00-0.826D-01 + Coeff-Com: -0.496D+00 0.149D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.125D-04 0.131D-04 0.806D-04-0.827D-04 0.143D-02-0.507D-02 + Coeff: 0.479D-04 0.144D-01-0.228D-01 0.630D-01-0.151D+00-0.189D-01 + Coeff: 0.595D-01-0.442D+00 0.126D+01-0.941D+00 0.269D+00-0.822D-01 + Coeff: -0.494D+00 0.149D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.178 Goal= None Shift= 0.000 + RMSDP=8.39D-05 MaxDP=6.47D-03 DE=-3.31D-05 OVMax= 1.24D-02 + + Cycle 31 Pass 1 IDiag 3: + E= 89.1505004888440 Delta-E= -0.000147599404 Rises=F Damp=F + DIIS: error= 3.29D-04 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=14 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.29D-04 + ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-05 BMatP= 4.21D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.108D-04 0.136D-03-0.277D-04 0.534D-03-0.332D-02 0.433D-02 + Coeff-Com: -0.256D-02 0.748D-02 0.137D-01-0.855D-01-0.678D-01 0.961D-01 + Coeff-Com: -0.106D+00 0.744D-01-0.378D-01 0.119D+00 0.178D-01-0.138D+00 + Coeff-Com: -0.245D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.107D-04 0.136D-03-0.276D-04 0.532D-03-0.331D-02 0.431D-02 + Coeff: -0.255D-02 0.745D-02 0.136D-01-0.853D-01-0.676D-01 0.958D-01 + Coeff: -0.106D+00 0.742D-01-0.377D-01 0.118D+00 0.178D-01-0.138D+00 + Coeff: -0.244D+00 0.135D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=6.84D-05 MaxDP=5.63D-03 DE=-1.48D-04 OVMax= 9.73D-03 + + Cycle 32 Pass 1 IDiag 3: + E= 89.1503830634038 Delta-E= -0.000117425440 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=13 EnMin= 89.1467260197123 IErMin=19 ErrMin= 3.29D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 2.33D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.248D-04 0.530D-04 0.195D-03-0.816D-03 0.524D-03-0.151D-03 + Coeff-Com: 0.293D-02 0.238D-01-0.749D-01-0.675D-01 0.811D-01 0.148D-01 + Coeff-Com: 0.906D-01-0.111D+00 0.412D-01 0.127D-01-0.739D-02-0.181D+00 + Coeff-Com: -0.103D-01 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.247D-04 0.528D-04 0.194D-03-0.813D-03 0.522D-03-0.151D-03 + Coeff: 0.292D-02 0.237D-01-0.746D-01-0.673D-01 0.808D-01 0.148D-01 + Coeff: 0.903D-01-0.110D+00 0.411D-01 0.127D-01-0.736D-02-0.180D+00 + Coeff: -0.103D-01 0.118D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=5.54D-05 MaxDP=4.63D-03 DE=-1.17D-04 OVMax= 8.53D-03 + + Cycle 33 Pass 1 IDiag 3: + E= 89.1502856289762 Delta-E= -0.000097434428 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1467260197123 IErMin=18 ErrMin= 3.29D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 1.87D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.112D-03 0.357D-03-0.103D-02 0.632D-03 0.763D-04 0.268D-02 + Coeff-Com: 0.226D-01-0.762D-01-0.670D-01 0.767D-01 0.693D-01 0.467D-01 + Coeff-Com: -0.101D+00 0.216D-01 0.737D-02 0.320D-02-0.121D+00 0.610D-01 + Coeff-Com: 0.204D+00 0.850D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.112D-03 0.356D-03-0.103D-02 0.630D-03 0.760D-04 0.267D-02 + Coeff: 0.225D-01-0.759D-01-0.668D-01 0.765D-01 0.691D-01 0.465D-01 + Coeff: -0.101D+00 0.215D-01 0.735D-02 0.319D-02-0.121D+00 0.608D-01 + Coeff: 0.204D+00 0.850D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.51D-05 MaxDP=2.86D-03 DE=-9.74D-05 OVMax= 5.69D-03 + + Cycle 34 Pass 1 IDiag 3: + E= 89.1502227712899 Delta-E= -0.000062857686 Rises=F Damp=F + DIIS: error= 3.48D-04 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=11 EnMin= 89.1467260197123 IErMin=17 ErrMin= 3.29D-04 + ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.78D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.465D-03-0.793D-03-0.269D-03 0.127D-02 0.977D-03 0.225D-01 + Coeff-Com: -0.565D-01-0.609D-01 0.465D-01 0.123D+00-0.312D-02-0.878D-01 + Coeff-Com: 0.925D-02-0.957D-03 0.106D-01-0.683D-01 0.154D-01 0.140D+00 + Coeff-Com: 0.693D-02 0.902D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.464D-03-0.791D-03-0.269D-03 0.127D-02 0.974D-03 0.224D-01 + Coeff: -0.563D-01-0.607D-01 0.463D-01 0.122D+00-0.311D-02-0.875D-01 + Coeff: 0.922D-02-0.954D-03 0.106D-01-0.681D-01 0.154D-01 0.140D+00 + Coeff: 0.691D-02 0.902D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.15D-05 MaxDP=2.61D-03 DE=-6.29D-05 OVMax= 5.08D-03 + + Cycle 35 Pass 1 IDiag 3: + E= 89.1501671025662 Delta-E= -0.000055668724 Rises=F Damp=F + DIIS: error= 3.50D-04 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=10 EnMin= 89.1467260197123 IErMin=16 ErrMin= 3.29D-04 + ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.67D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.776D-03 0.634D-03 0.112D-02 0.464D-03 0.214D-01-0.514D-01 + Coeff-Com: -0.595D-01 0.303D-01 0.157D+00-0.159D-01-0.969D-01 0.990D-02 + Coeff-Com: -0.148D-02 0.673D-02-0.635D-01 0.212D-01 0.204D+00-0.979D-01 + Coeff-Com: 0.336D+00 0.599D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.773D-03 0.632D-03 0.111D-02 0.462D-03 0.214D-01-0.512D-01 + Coeff: -0.593D-01 0.302D-01 0.156D+00-0.159D-01-0.966D-01 0.986D-02 + Coeff: -0.147D-02 0.671D-02-0.632D-01 0.211D-01 0.204D+00-0.976D-01 + Coeff: 0.335D+00 0.600D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.61D-05 MaxDP=1.27D-03 DE=-5.57D-05 OVMax= 2.61D-03 + + Cycle 36 Pass 1 IDiag 3: + E= 89.1501381536609 Delta-E= -0.000028948905 Rises=F Damp=F + DIIS: error= 3.49D-04 at cycle 36 NSaved= 20. + NSaved=20 IEnMin= 9 EnMin= 89.1467260197123 IErMin=15 ErrMin= 3.29D-04 + ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.65D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: -0.309D-03 0.139D-02-0.139D-02 0.193D-01-0.287D-01-0.311D-01 + Coeff-Com: -0.785D-02 0.192D+00-0.603D-01-0.883D-01 0.294D-02-0.387D-02 + Coeff-Com: 0.409D-02-0.272D-01-0.409D-02 0.168D+00-0.127D+00 0.176D+00 + Coeff-Com: -0.127D+00 0.943D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.308D-03 0.138D-02-0.138D-02 0.192D-01-0.286D-01-0.310D-01 + Coeff: -0.782D-02 0.191D+00-0.601D-01-0.881D-01 0.293D-02-0.386D-02 + Coeff: 0.408D-02-0.271D-01-0.408D-02 0.167D+00-0.127D+00 0.176D+00 + Coeff: -0.126D+00 0.943D+00 + Gap= 0.197 Goal= None Shift= 0.000 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=1.90D-03 DE=-2.89D-05 OVMax= 3.72D-03 + + Cycle 37 Pass 1 IDiag 3: + E= 89.1500972120439 Delta-E= -0.000040941617 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 37 NSaved= 20. + NSaved=20 IEnMin= 8 EnMin= 89.1467260197123 IErMin=14 ErrMin= 3.29D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 1.57D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Coeff-Com: 0.336D-03-0.185D-02 0.234D-01-0.276D-01-0.303D-01-0.210D-01 + Coeff-Com: 0.166D+00-0.484D-01-0.623D-01-0.815D-02 0.262D-02 0.493D-02 + Coeff-Com: -0.759D-02-0.355D-01 0.659D-01-0.256D-01-0.222D-02 0.909D-01 + Coeff-Com: 0.297D+01-0.205D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.335D-03-0.184D-02 0.234D-01-0.275D-01-0.302D-01-0.210D-01 + Coeff: 0.165D+00-0.482D-01-0.621D-01-0.812D-02 0.261D-02 0.491D-02 + Coeff: -0.757D-02-0.354D-01 0.657D-01-0.255D-01-0.221D-02 0.906D-01 + Coeff: 0.296D+01-0.204D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.64D-05 MaxDP=2.87D-03 DE=-4.09D-05 OVMax= 5.80D-03 + + Cycle 38 Pass 1 IDiag 3: + E= 89.1501609042507 Delta-E= 0.000063692207 Rises=F Damp=F + DIIS: error= 3.44D-04 at cycle 38 NSaved= 20. + NSaved=20 IEnMin= 7 EnMin= 89.1467260197123 IErMin=13 ErrMin= 3.29D-04 + ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-05 BMatP= 1.57D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.236D-02 0.248D-01-0.284D-01-0.330D-01-0.257D-01 0.140D+00 + Coeff-Com: 0.427D-01-0.138D+00 0.167D-01-0.140D-01 0.179D-01-0.846D-02 + Coeff-Com: -0.249D-01 0.576D-01-0.602D-02 0.874D-01 0.127D-01 0.123D+01 + Coeff-Com: -0.202D+01 0.167D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.236D-02 0.248D-01-0.284D-01-0.330D-01-0.257D-01 0.140D+00 + Coeff: 0.427D-01-0.138D+00 0.167D-01-0.140D-01 0.179D-01-0.846D-02 + Coeff: -0.249D-01 0.576D-01-0.602D-02 0.874D-01 0.127D-01 0.123D+01 + Coeff: -0.202D+01 0.167D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.81D-05 MaxDP=2.11D-03 DE= 6.37D-05 OVMax= 4.53D-03 + + Cycle 39 Pass 1 IDiag 3: + E= 89.1502092379587 Delta-E= 0.000048333708 Rises=F Damp=F + DIIS: error= 3.38D-04 at cycle 39 NSaved= 20. + NSaved=20 IEnMin= 6 EnMin= 89.1467260197123 IErMin=12 ErrMin= 3.29D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.55D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.194D-01-0.323D-01-0.343D-01-0.140D-02 0.186D+00 0.115D-01 + Coeff-Com: -0.142D+00-0.847D-02-0.746D-02 0.442D-03-0.408D-02-0.940D-03 + Coeff-Com: 0.570D-01 0.120D-01 0.580D-01 0.514D-01-0.652D-01-0.287D+00 + Coeff-Com: -0.157D+01 0.276D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.194D-01-0.323D-01-0.343D-01-0.140D-02 0.186D+00 0.115D-01 + Coeff: -0.142D+00-0.847D-02-0.746D-02 0.442D-03-0.408D-02-0.940D-03 + Coeff: 0.570D-01 0.120D-01 0.580D-01 0.514D-01-0.652D-01-0.287D+00 + Coeff: -0.157D+01 0.276D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=3.61D-05 MaxDP=2.53D-03 DE= 4.83D-05 OVMax= 5.61D-03 + + Cycle 40 Pass 1 IDiag 3: + E= 89.1502679527384 Delta-E= 0.000058714780 Rises=F Damp=F + DIIS: error= 3.26D-04 at cycle 40 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.26D-04 + ErrMax= 3.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.50D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.105D-01-0.337D-01 0.393D-04 0.911D-01 0.149D+00-0.205D+00 + Coeff-Com: -0.307D-02 0.108D-01-0.809D-02-0.121D-01-0.162D-02 0.102D+00 + Coeff-Com: -0.178D-01 0.105D+00 0.703D-02 0.789D+00-0.436D+00-0.106D+01 + Coeff-Com: -0.928D+00 0.246D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D-01-0.337D-01 0.393D-04 0.911D-01 0.149D+00-0.205D+00 + Coeff: -0.307D-02 0.108D-01-0.809D-02-0.121D-01-0.162D-02 0.102D+00 + Coeff: -0.178D-01 0.105D+00 0.703D-02 0.789D+00-0.436D+00-0.106D+01 + Coeff: -0.928D+00 0.246D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=5.16D-05 MaxDP=3.48D-03 DE= 5.87D-05 OVMax= 7.91D-03 + + Cycle 41 Pass 1 IDiag 3: + E= 89.1503479506719 Delta-E= 0.000079997933 Rises=F Damp=F + DIIS: error= 3.07D-04 at cycle 41 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 3.07D-04 + ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.656D-02-0.361D-01-0.687D-02 0.659D-01 0.214D+00-0.249D+00 + Coeff-Com: 0.774D-02 0.314D-02-0.153D-01 0.325D-02 0.925D-01-0.120D-01 + Coeff-Com: 0.919D-01 0.945D-02 0.748D+00-0.301D+00-0.692D+00-0.695D+00 + Coeff-Com: 0.457D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.656D-02-0.361D-01-0.687D-02 0.659D-01 0.214D+00-0.249D+00 + Coeff: 0.774D-02 0.314D-02-0.153D-01 0.325D-02 0.925D-01-0.120D-01 + Coeff: 0.919D-01 0.945D-02 0.748D+00-0.301D+00-0.692D+00-0.695D+00 + Coeff: 0.457D+00 0.132D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=2.72D-05 MaxDP=1.75D-03 DE= 8.00D-05 OVMax= 3.98D-03 + + Cycle 42 Pass 1 IDiag 3: + E= 89.1503845676789 Delta-E= 0.000036617007 Rises=F Damp=F + DIIS: error= 2.99D-04 at cycle 42 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.99D-04 + ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.38D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.378D-03-0.339D-01 0.351D-02 0.445D-01 0.339D+00-0.368D+00 + Coeff-Com: -0.150D-02 0.955D-02-0.113D-01 0.645D-01 0.828D-03 0.961D-01 + Coeff-Com: -0.279D-01 0.691D+00-0.961D+00-0.198D+00-0.723D-01-0.159D+00 + Coeff-Com: -0.210D+00 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.378D-03-0.339D-01 0.351D-02 0.445D-01 0.339D+00-0.368D+00 + Coeff: -0.150D-02 0.955D-02-0.113D-01 0.645D-01 0.828D-03 0.961D-01 + Coeff: -0.279D-01 0.691D+00-0.961D+00-0.198D+00-0.723D-01-0.159D+00 + Coeff: -0.210D+00 0.179D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=8.19D-05 MaxDP=5.43D-03 DE= 3.66D-05 OVMax= 1.26D-02 + + Cycle 43 Pass 1 IDiag 3: + E= 89.1504998049413 Delta-E= 0.000115237262 Rises=F Damp=F + DIIS: error= 2.69D-04 at cycle 43 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.69D-04 + ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.114D-02-0.340D-01 0.483D-02 0.235D-01 0.350D+00-0.365D+00 + Coeff-Com: 0.499D-02 0.666D-02 0.483D-01 0.324D-02 0.989D-01-0.333D-01 + Coeff-Com: 0.707D+00-0.711D+00-0.346D+00 0.686D-02-0.143D+00-0.350D+00 + Coeff-Com: 0.140D+01 0.326D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.114D-02-0.340D-01 0.483D-02 0.235D-01 0.350D+00-0.365D+00 + Coeff: 0.499D-02 0.666D-02 0.483D-01 0.324D-02 0.989D-01-0.333D-01 + Coeff: 0.707D+00-0.711D+00-0.346D+00 0.686D-02-0.143D+00-0.350D+00 + Coeff: 0.140D+01 0.326D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=7.12D-04 DE= 1.15D-04 OVMax= 1.55D-03 + + Cycle 44 Pass 1 IDiag 3: + E= 89.1504867943077 Delta-E= -0.000013010634 Rises=F Damp=F + DIIS: error= 2.79D-04 at cycle 44 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.69D-04 + ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 + Coeff-Com: 0.169D-01-0.223D-02-0.149D-01 0.117D+00 0.191D+00-0.338D+00 + Coeff-Com: 0.256D-01 0.526D-03 0.631D-01 0.123D-01-0.170D-01-0.716D-01 + Coeff-Com: 0.480D+00-0.102D+01 0.945D-01-0.521D-02 0.377D+00-0.173D+00 + Coeff-Com: -0.183D+00 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.168D-01-0.222D-02-0.148D-01 0.116D+00 0.191D+00-0.337D+00 + Coeff: 0.255D-01 0.524D-03 0.629D-01 0.123D-01-0.169D-01-0.714D-01 + Coeff: 0.479D+00-0.102D+01 0.942D-01-0.519D-02 0.376D+00-0.172D+00 + Coeff: -0.183D+00 0.145D+01 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=7.38D-05 MaxDP=4.94D-03 DE=-1.30D-05 OVMax= 1.14D-02 + + Cycle 45 Pass 1 IDiag 3: + E= 89.1505790282863 Delta-E= 0.000092233979 Rises=F Damp=F + DIIS: error= 2.54D-04 at cycle 45 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=20 ErrMin= 2.54D-04 + ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 1.18D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.162D-01-0.507D-02-0.109D-01 0.888D-01 0.224D+00-0.343D+00 + Coeff-Com: 0.263D-01-0.103D-03 0.542D-01 0.172D-01-0.780D-02-0.699D-01 + Coeff-Com: 0.554D+00-0.777D+00-0.919D-01 0.674D-01 0.290D+00-0.357D+00 + Coeff-Com: 0.114D+01 0.188D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.162D-01-0.507D-02-0.109D-01 0.888D-01 0.224D+00-0.343D+00 + Coeff: 0.263D-01-0.103D-03 0.542D-01 0.172D-01-0.780D-02-0.699D-01 + Coeff: 0.554D+00-0.777D+00-0.919D-01 0.674D-01 0.290D+00-0.357D+00 + Coeff: 0.114D+01 0.188D+00 + Gap= 0.196 Goal= None Shift= 0.000 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.12D-05 MaxDP=8.51D-04 DE= 9.22D-05 OVMax= 1.67D-03 + + Cycle 46 Pass 1 IDiag 1: + E= 89.1505638913468 Delta-E= -0.000015136940 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 46 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.54D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.20D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Coeff-Com: 0.968D-02-0.117D-01-0.372D-02 0.104D+00 0.199D+00-0.328D+00 + Coeff-Com: 0.316D-01-0.520D-02 0.452D-01-0.572D-02 0.914D-02-0.348D-01 + Coeff-Com: 0.362D+00-0.697D+00 0.108D-01 0.338D-01 0.429D+00-0.142D+00 + Coeff-Com: -0.102D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.966D-02-0.117D-01-0.371D-02 0.104D+00 0.198D+00-0.327D+00 + Coeff: 0.315D-01-0.519D-02 0.451D-01-0.571D-02 0.911D-02-0.347D-01 + Coeff: 0.361D+00-0.695D+00 0.108D-01 0.337D-01 0.428D+00-0.142D+00 + Coeff: -0.102D+00 0.110D+01 + RMSDP=1.30D-05 MaxDP=1.74D-03 DE=-1.51D-05 OVMax= 1.67D-03 + + Cycle 47 Pass 1 IDiag 3: + E= 89.1505682868965 Delta-E= 0.000004395550 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 47 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.63D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 1.14D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.990D-02-0.967D-02-0.459D-02 0.989D-01 0.177D+00-0.299D+00 + Coeff-Com: 0.274D-01-0.463D-02 0.460D-01 0.323D-02 0.140D-01-0.314D-01 + Coeff-Com: 0.370D+00-0.583D+00-0.962D-01 0.351D-01 0.398D+00-0.128D+00 + Coeff-Com: 0.605D+00 0.372D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.990D-02-0.967D-02-0.459D-02 0.989D-01 0.177D+00-0.299D+00 + Coeff: 0.274D-01-0.463D-02 0.460D-01 0.323D-02 0.140D-01-0.314D-01 + Coeff: 0.370D+00-0.583D+00-0.962D-01 0.351D-01 0.398D+00-0.128D+00 + Coeff: 0.605D+00 0.372D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=5.16D-06 MaxDP=4.04D-04 DE= 4.40D-06 OVMax= 6.85D-04 + + Cycle 48 Pass 1 IDiag 3: + E= 89.1505605709872 Delta-E= -0.000007715909 Rises=F Damp=F + DIIS: error= 2.72D-04 at cycle 48 NSaved= 20. + NSaved=20 IEnMin= 5 EnMin= 89.1467260197123 IErMin=19 ErrMin= 2.63D-04 + ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 + Large coefficients: NSaved= 20 BigCof= 12.52 CofMax= 10.00 Det=-6.08D-09 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 12.52 CofMax= 10.00 Det=-6.08D-09 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 12.26 CofMax= 10.00 Det=-6.23D-09 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 12.19 CofMax= 10.00 Det=-6.43D-09 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 12.18 CofMax= 10.00 Det=-6.43D-09 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 12.17 CofMax= 10.00 Det=-6.57D-09 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 12.17 CofMax= 10.00 Det=-6.57D-09 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 12.14 CofMax= 10.00 Det=-6.71D-09 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 12.22 CofMax= 10.00 Det=-6.72D-09 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.75 CofMax= 10.00 Det=-7.20D-09 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.60 CofMax= 10.00 Det=-7.24D-09 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.39 CofMax= 10.00 Det=-7.34D-09 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.35 CofMax= 10.00 Det=-7.35D-09 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.35 CofMax= 10.00 Det=-7.36D-09 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 10.93 CofMax= 10.00 Det=-7.46D-09 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.91 CofMax= 10.00 Det=-7.50D-09 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 10.81 CofMax= 10.00 Det=-7.55D-09 + Coeff-Com: 0.108D+02-0.981D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.108D+02-0.978D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=3.29D-03 DE=-7.72D-06 OVMax= 4.04D-03 + + Cycle 49 Pass 1 IDiag 3: + E= 89.1506018850105 Delta-E= 0.000041314023 Rises=F Damp=F + DIIS: error= 2.45D-04 at cycle 49 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 3 ErrMin= 2.45D-04 + ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.15D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.568D+01-0.552D+01 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.568D+01-0.552D+01 0.840D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=1.14D-03 DE= 4.13D-05 OVMax= 2.02D-03 + + Cycle 50 Pass 1 IDiag 3: + E= 89.1505971373017 Delta-E= -0.000004747709 Rises=F Damp=F + DIIS: error= 2.39D-04 at cycle 50 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 4 ErrMin= 2.39D-04 + ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 + Coeff-Com: 0.523D+01-0.512D+01 0.434D+00 0.458D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.522D+01-0.511D+01 0.433D+00 0.459D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=7.03D-04 DE=-4.75D-06 OVMax= 1.19D-03 + + Cycle 51 Pass 1 IDiag 3: + E= 89.1505930023250 Delta-E= -0.000004134977 Rises=F Damp=F + DIIS: error= 2.35D-04 at cycle 51 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 5 ErrMin= 2.35D-04 + ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Coeff-Com: 0.436D+01-0.445D+01 0.417D+00 0.184D+01-0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.435D+01-0.444D+01 0.416D+00 0.183D+01-0.116D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=4.35D-06 MaxDP=4.91D-04 DE=-4.13D-06 OVMax= 6.72D-04 + + Cycle 52 Pass 1 IDiag 3: + E= 89.1505981205528 Delta-E= 0.000005118228 Rises=F Damp=F + DIIS: error= 2.36D-04 at cycle 52 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 5 ErrMin= 2.35D-04 + ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.239D+01-0.291D+01 0.376D+00 0.252D+00-0.617D+01 0.707D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.239D+01-0.291D+01 0.376D+00 0.252D+00-0.617D+01 0.707D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.26D-05 MaxDP=2.00D-03 DE= 5.12D-06 OVMax= 2.82D-03 + + Cycle 53 Pass 1 IDiag 3: + E= 89.1506259601147 Delta-E= 0.000027839562 Rises=F Damp=F + DIIS: error= 2.33D-04 at cycle 53 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.129D+01 0.142D+01-0.524D+00-0.534D+00-0.142D+01 0.770D+00 + Coeff-Com: 0.258D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.129D+01 0.142D+01-0.524D+00-0.534D+00-0.142D+01 0.770D+00 + Coeff: 0.258D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.66D-05 MaxDP=2.65D-03 DE= 2.78D-05 OVMax= 5.32D-03 + + Cycle 54 Pass 1 IDiag 3: + E= 89.1506236245723 Delta-E= -0.000002335542 Rises=F Damp=F + DIIS: error= 2.42D-04 at cycle 54 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-06 BMatP= 9.78D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.616D+00-0.545D+00-0.246D+00-0.798D+00-0.112D+01 0.162D+01 + Coeff-Com: 0.619D+00 0.855D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.615D+00-0.543D+00-0.246D+00-0.796D+00-0.112D+01 0.162D+01 + Coeff: 0.617D+00 0.855D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=1.13D-03 DE=-2.34D-06 OVMax= 2.27D-03 + + Cycle 55 Pass 1 IDiag 3: + E= 89.1506073834325 Delta-E= -0.000016241140 Rises=F Damp=F + DIIS: error= 2.47D-04 at cycle 55 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 9.12D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.947D+00-0.981D+00-0.150D-01-0.517D+00-0.927D+00 0.120D+01 + Coeff-Com: 0.399D+00 0.132D+00 0.757D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.944D+00-0.978D+00-0.149D-01-0.516D+00-0.925D+00 0.120D+01 + Coeff: 0.398D+00 0.132D+00 0.757D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=9.98D-06 MaxDP=7.64D-04 DE=-1.62D-05 OVMax= 1.33D-03 + + Cycle 56 Pass 1 IDiag 3: + E= 89.1505955280272 Delta-E= -0.000011855405 Rises=F Damp=F + DIIS: error= 2.51D-04 at cycle 56 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 9.01D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.103D+01-0.106D+01-0.178D-01-0.571D+00-0.973D+00 0.131D+01 + Coeff-Com: 0.359D+00 0.163D+00 0.108D+01-0.324D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.103D+01-0.106D+01-0.178D-01-0.569D+00-0.971D+00 0.130D+01 + Coeff: 0.358D+00 0.162D+00 0.108D+01-0.321D+00 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=3.15D-06 MaxDP=2.29D-04 DE=-1.19D-05 OVMax= 4.52D-04 + + Cycle 57 Pass 1 IDiag 3: + E= 89.1505994879417 Delta-E= 0.000003959914 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 57 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 9.01D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.104D+01-0.109D+01-0.143D-01-0.277D+00-0.381D+00 0.390D+00 + Coeff-Com: 0.353D+00 0.221D+00 0.679D+00-0.139D+01 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.104D+01-0.109D+01-0.143D-01-0.277D+00-0.381D+00 0.390D+00 + Coeff: 0.353D+00 0.221D+00 0.679D+00-0.139D+01 0.147D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=3.48D-04 DE= 3.96D-06 OVMax= 4.22D-04 + + Cycle 58 Pass 1 IDiag 3: + E= 89.1505997511531 Delta-E= 0.000000263211 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 58 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-06 BMatP= 8.96D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.738D+00-0.730D+00-0.376D-01-0.290D+00-0.762D+00 0.818D+00 + Coeff-Com: 0.429D+00 0.100D+00 0.690D+00-0.144D+01-0.133D+01 0.282D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.738D+00-0.730D+00-0.376D-01-0.290D+00-0.762D+00 0.818D+00 + Coeff: 0.429D+00 0.100D+00 0.690D+00-0.144D+01-0.133D+01 0.282D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.25D-04 DE= 2.63D-07 OVMax= 1.56D-04 + + Cycle 59 Pass 1 IDiag 3: + E= 89.1505983082534 Delta-E= -0.000001442900 Rises=F Damp=F + DIIS: error= 2.50D-04 at cycle 59 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 8.95D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.999D+00-0.926D+00-0.831D-01-0.247D+00-0.958D+00 0.854D+00 + Coeff-Com: 0.573D+00 0.264D+00 0.526D+00-0.948D+00-0.226D+01-0.101D+00 + Coeff-Com: 0.330D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.996D+00-0.924D+00-0.829D-01-0.246D+00-0.956D+00 0.852D+00 + Coeff: 0.572D+00 0.263D+00 0.524D+00-0.946D+00-0.225D+01-0.101D+00 + Coeff: 0.330D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=2.68D-04 DE=-1.44D-06 OVMax= 3.27D-04 + + Cycle 60 Pass 1 IDiag 3: + E= 89.1505982000062 Delta-E= -0.000000108247 Rises=F Damp=F + DIIS: error= 2.49D-04 at cycle 60 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-06 BMatP= 8.91D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Coeff-Com: 0.785D+00-0.861D+00 0.905D-01-0.389D+00-0.106D+01 0.101D+01 + Coeff-Com: 0.473D+00 0.455D+00 0.840D+00-0.148D+01 0.284D+01-0.339D+01 + Coeff-Com: -0.443D+01 0.612D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.783D+00-0.859D+00 0.903D-01-0.388D+00-0.106D+01 0.101D+01 + Coeff: 0.472D+00 0.454D+00 0.838D+00-0.148D+01 0.284D+01-0.339D+01 + Coeff: -0.442D+01 0.610D+01 + Gap= 0.166 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=9.99D-04 DE=-1.08D-07 OVMax= 1.65D-03 + + Cycle 61 Pass 1 IDiag 3: + E= 89.1506095554496 Delta-E= 0.000011355443 Rises=F Damp=F + DIIS: error= 2.46D-04 at cycle 61 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-06 BMatP= 8.83D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.453D+00 0.518D+00-0.314D+00-0.863D-01-0.114D+01 0.713D+00 + Coeff-Com: 0.985D+00 0.167D+00 0.103D+01-0.167D+01 0.480D+00-0.230D+00 + Coeff-Com: 0.411D+01-0.787D+01 0.477D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.453D+00 0.518D+00-0.314D+00-0.863D-01-0.114D+01 0.713D+00 + Coeff: 0.985D+00 0.167D+00 0.103D+01-0.167D+01 0.480D+00-0.230D+00 + Coeff: 0.411D+01-0.787D+01 0.477D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=3.37D-03 DE= 1.14D-05 OVMax= 6.74D-03 + + Cycle 62 Pass 1 IDiag 3: + E= 89.1506614766931 Delta-E= 0.000051921244 Rises=F Damp=F + DIIS: error= 2.34D-04 at cycle 62 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= 89.1505605709872 IErMin= 7 ErrMin= 2.33D-04 + ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-06 BMatP= 8.45D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.392D+00 0.273D+00-0.761D-01-0.110D+00-0.786D+00 0.807D+00 + Coeff-Com: 0.163D+00 0.509D+00 0.859D+00-0.114D+01 0.237D+00-0.121D+01 + Coeff-Com: 0.461D+01-0.500D+01 0.155D+00 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.392D+00 0.273D+00-0.761D-01-0.110D+00-0.786D+00 0.807D+00 + Coeff: 0.163D+00 0.509D+00 0.859D+00-0.114D+01 0.237D+00-0.121D+01 + Coeff: 0.461D+01-0.500D+01 0.155D+00 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.167 Goal= None Shift= 0.000 + RMSDP=6.59D-05 MaxDP=4.54D-03 DE= 5.19D-05 OVMax= 9.11D-03 + + Cycle 63 Pass 1 IDiag 3: + E= 89.1507285956950 Delta-E= 0.000067119002 Rises=F Damp=F + DIIS: error= 2.15D-04 at cycle 63 NSaved= 17. + NSaved=17 IEnMin= 2 EnMin= 89.1505605709872 IErMin=17 ErrMin= 2.15D-04 + ErrMax= 2.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-06 BMatP= 7.52D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.124D+01 0.123D+01-0.186D+00-0.140D+00-0.713D+00 0.664D+00 + Coeff-Com: 0.440D+00 0.200D+00 0.762D+00-0.780D+00-0.540D+00 0.302D+00 + Coeff-Com: 0.114D-01 0.593D+00-0.829D+00-0.894D+00 0.211D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.124D+01 0.123D+01-0.186D+00-0.140D+00-0.713D+00 0.664D+00 + Coeff: 0.440D+00 0.200D+00 0.762D+00-0.780D+00-0.540D+00 0.302D+00 + Coeff: 0.114D-01 0.593D+00-0.829D+00-0.894D+00 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=4.99D-03 DE= 6.71D-05 OVMax= 9.96D-03 + + Cycle 64 Pass 1 IDiag 3: + E= 89.1507934170440 Delta-E= 0.000064821349 Rises=F Damp=F + DIIS: error= 1.92D-04 at cycle 64 NSaved= 18. + NSaved=18 IEnMin= 2 EnMin= 89.1505605709872 IErMin=18 ErrMin= 1.92D-04 + ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 6.43D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.131D+01 0.127D+01-0.108D+00-0.211D+00-0.437D+00 0.648D+00 + Coeff-Com: 0.112D+00 0.195D+00 0.473D+00-0.291D+00-0.105D+01 0.327D+00 + Coeff-Com: 0.134D+01-0.750D+00 0.255D+00-0.135D+01 0.103D+00 0.179D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.131D+01 0.127D+01-0.108D+00-0.211D+00-0.437D+00 0.648D+00 + Coeff: 0.112D+00 0.195D+00 0.473D+00-0.291D+00-0.105D+01 0.327D+00 + Coeff: 0.134D+01-0.750D+00 0.255D+00-0.135D+01 0.103D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.38D-05 MaxDP=6.04D-03 DE= 6.48D-05 OVMax= 1.10D-02 + + Cycle 65 Pass 1 IDiag 3: + E= 89.1508519484769 Delta-E= 0.000058531433 Rises=F Damp=F + DIIS: error= 1.60D-04 at cycle 65 NSaved= 19. + NSaved=19 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.60D-04 + ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 5.32D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.188D+01 0.176D+01-0.128D-01-0.152D+00-0.481D+00 0.775D+00 + Coeff-Com: -0.667D-01 0.908D-01 0.345D+00-0.754D-01-0.135D+01 0.621D+00 + Coeff-Com: 0.149D+01-0.106D+01 0.285D+00-0.324D+00-0.661D+00 0.260D+00 + Coeff-Com: 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.188D+01 0.176D+01-0.128D-01-0.152D+00-0.481D+00 0.775D+00 + Coeff: -0.667D-01 0.908D-01 0.345D+00-0.754D-01-0.135D+01 0.621D+00 + Coeff: 0.149D+01-0.106D+01 0.285D+00-0.324D+00-0.661D+00 0.260D+00 + Coeff: 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.49D-05 MaxDP=5.10D-03 DE= 5.85D-05 OVMax= 8.33D-03 + + Cycle 66 Pass 1 IDiag 3: + E= 89.1508829874365 Delta-E= 0.000031038960 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 66 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 4.18D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.627D+00 0.627D+00-0.125D-01-0.214D+00-0.413D+00 0.654D+00 + Coeff-Com: 0.108D-01-0.160D-01 0.945D-01-0.279D-01-0.925D+00 0.540D+00 + Coeff-Com: 0.921D+00-0.396D+00-0.322D+00 0.697D-01-0.431D-01-0.561D+00 + Coeff-Com: 0.133D+00 0.151D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.627D+00 0.627D+00-0.125D-01-0.214D+00-0.413D+00 0.654D+00 + Coeff: 0.108D-01-0.160D-01 0.945D-01-0.279D-01-0.925D+00 0.540D+00 + Coeff: 0.921D+00-0.396D+00-0.322D+00 0.697D-01-0.431D-01-0.561D+00 + Coeff: 0.133D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.07D-05 MaxDP=7.12D-03 DE= 3.10D-05 OVMax= 1.16D-02 + + Cycle 67 Pass 1 IDiag 3: + E= 89.1509138146421 Delta-E= 0.000030827206 Rises=F Damp=F + DIIS: error= 9.44D-05 at cycle 67 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 9.44D-05 + ErrMax= 9.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 2.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+01 0.106D+01-0.665D-01-0.164D+00-0.374D+00 0.630D+00 + Coeff-Com: 0.134D-01-0.597D-01 0.288D-01 0.503D-01-0.797D+00 0.386D+00 + Coeff-Com: 0.124D+01-0.815D+00 0.505D-01-0.352D-02-0.993D-01-0.395D+00 + Coeff-Com: 0.744D+00 0.651D+00 + Coeff: -0.107D+01 0.106D+01-0.665D-01-0.164D+00-0.374D+00 0.630D+00 + Coeff: 0.134D-01-0.597D-01 0.288D-01 0.503D-01-0.797D+00 0.386D+00 + Coeff: 0.124D+01-0.815D+00 0.505D-01-0.352D-02-0.993D-01-0.395D+00 + Coeff: 0.744D+00 0.651D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.16D-05 MaxDP=8.66D-04 DE= 3.08D-05 OVMax= 1.53D-03 + + Cycle 68 Pass 1 IDiag 3: + E= 89.1509107487300 Delta-E= -0.000003065912 Rises=F Damp=F + DIIS: error= 8.82D-05 at cycle 68 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 8.82D-05 + ErrMax= 8.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 2.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.976D+00-0.905D+00-0.354D-01-0.334D-01-0.399D+00 0.229D+00 + Coeff-Com: 0.236D+00 0.978D-02 0.119D+00-0.361D+00 0.524D+00-0.525D+00 + Coeff-Com: 0.590D+00-0.763D+00 0.644D-01 0.948D-01 0.459D-01-0.147D+00 + Coeff-Com: -0.208D+00 0.149D+01 + Coeff: 0.976D+00-0.905D+00-0.354D-01-0.334D-01-0.399D+00 0.229D+00 + Coeff: 0.236D+00 0.978D-02 0.119D+00-0.361D+00 0.524D+00-0.525D+00 + Coeff: 0.590D+00-0.763D+00 0.644D-01 0.948D-01 0.459D-01-0.147D+00 + Coeff: -0.208D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=8.66D-03 DE=-3.07D-06 OVMax= 1.50D-02 + + Cycle 69 Pass 1 IDiag 3: + E= 89.1509254261227 Delta-E= 0.000014677393 Rises=F Damp=F + DIIS: error= 7.11D-05 at cycle 69 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.11D-05 + ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D+00-0.444D+00-0.312D-01-0.389D-01-0.375D+00 0.274D+00 + Coeff-Com: 0.185D+00-0.165D-01 0.777D-01-0.277D+00 0.415D+00-0.455D+00 + Coeff-Com: 0.715D+00-0.848D+00 0.147D+00 0.134D+00-0.623D-02-0.267D+00 + Coeff-Com: 0.127D+01 0.568D-01 + Coeff: 0.485D+00-0.444D+00-0.312D-01-0.389D-01-0.375D+00 0.274D+00 + Coeff: 0.185D+00-0.165D-01 0.777D-01-0.277D+00 0.415D+00-0.455D+00 + Coeff: 0.715D+00-0.848D+00 0.147D+00 0.134D+00-0.623D-02-0.267D+00 + Coeff: 0.127D+01 0.568D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.62D-06 MaxDP=4.09D-04 DE= 1.47D-05 OVMax= 7.81D-04 + + Cycle 70 Pass 1 IDiag 3: + E= 89.1509236600259 Delta-E= -0.000001766097 Rises=F Damp=F + DIIS: error= 7.26D-05 at cycle 70 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.11D-05 + ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-07 BMatP= 1.58D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D+01 0.230D+01 0.335D+00 0.591D-02-0.227D+00 0.186D+00 + Coeff-Com: -0.881D-01 0.130D+00 0.136D+00-0.291D+00 0.667D+00-0.838D+00 + Coeff-Com: 0.947D+00-0.805D+00 0.160D+00 0.374D-01-0.223D-01-0.230D-01 + Coeff-Com: -0.429D-01 0.106D+01 + Coeff: -0.262D+01 0.230D+01 0.335D+00 0.591D-02-0.227D+00 0.186D+00 + Coeff: -0.881D-01 0.130D+00 0.136D+00-0.291D+00 0.667D+00-0.838D+00 + Coeff: 0.947D+00-0.805D+00 0.160D+00 0.374D-01-0.223D-01-0.230D-01 + Coeff: -0.429D-01 0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.13D-06 MaxDP=5.54D-04 DE=-1.77D-06 OVMax= 1.14D-03 + + Cycle 71 Pass 1 IDiag 3: + E= 89.1509211089733 Delta-E= -0.000002551053 Rises=F Damp=F + DIIS: error= 7.36D-05 at cycle 71 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.26D-05 + ErrMax= 7.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 8.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+01-0.110D+01-0.288D+00-0.505D-01 0.415D-01-0.159D+00 + Coeff-Com: 0.282D+00-0.437D-01-0.557D-01-0.201D+00 0.104D+00-0.153D+00 + Coeff-Com: 0.713D+00-0.584D+00 0.152D+00-0.224D-01 0.489D-01-0.833D-01 + Coeff-Com: -0.295D+00 0.132D+01 + Coeff: 0.138D+01-0.110D+01-0.288D+00-0.505D-01 0.415D-01-0.159D+00 + Coeff: 0.282D+00-0.437D-01-0.557D-01-0.201D+00 0.104D+00-0.153D+00 + Coeff: 0.713D+00-0.584D+00 0.152D+00-0.224D-01 0.489D-01-0.833D-01 + Coeff: -0.295D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.05D-05 MaxDP=7.83D-04 DE=-2.55D-06 OVMax= 1.32D-03 + + Cycle 72 Pass 1 IDiag 3: + E= 89.1509189988346 Delta-E= -0.000002110139 Rises=F Damp=F + DIIS: error= 7.37D-05 at cycle 72 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.36D-05 + ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-07 BMatP= 6.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.862D+00 0.737D+00 0.134D+00-0.825D-01 0.700D-03 0.100D+00 + Coeff-Com: -0.649D-01 0.632D-01-0.569D-01-0.177D+00 0.487D+00-0.622D+00 + Coeff-Com: 0.832D+00-0.568D+00 0.897D-01 0.279D-02-0.160D-01 0.385D-03 + Coeff-Com: -0.438D+00 0.144D+01 + Coeff: -0.862D+00 0.737D+00 0.134D+00-0.825D-01 0.700D-03 0.100D+00 + Coeff: -0.649D-01 0.632D-01-0.569D-01-0.177D+00 0.487D+00-0.622D+00 + Coeff: 0.832D+00-0.568D+00 0.897D-01 0.279D-02-0.160D-01 0.385D-03 + Coeff: -0.438D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.75D-06 MaxDP=5.78D-04 DE=-2.11D-06 OVMax= 1.05D-03 + + Cycle 73 Pass 1 IDiag 3: + E= 89.1509162773864 Delta-E= -0.000002721448 Rises=F Damp=F + DIIS: error= 7.48D-05 at cycle 73 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.37D-05 + ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-07 BMatP= 6.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-01 0.986D-01-0.405D-01-0.186D-01 0.461D-01-0.901D-01 + Coeff-Com: 0.918D-01 0.151D-01-0.888D-01-0.160D+00 0.321D+00-0.424D+00 + Coeff-Com: 0.797D+00-0.575D+00 0.114D+00-0.288D-01 0.285D-01-0.205D-01 + Coeff-Com: 0.917D-01 0.912D+00 + Coeff: -0.680D-01 0.986D-01-0.405D-01-0.186D-01 0.461D-01-0.901D-01 + Coeff: 0.918D-01 0.151D-01-0.888D-01-0.160D+00 0.321D+00-0.424D+00 + Coeff: 0.797D+00-0.575D+00 0.114D+00-0.288D-01 0.285D-01-0.205D-01 + Coeff: 0.917D-01 0.912D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=2.58D-04 DE=-2.72D-06 OVMax= 4.12D-04 + + Cycle 74 Pass 1 IDiag 3: + E= 89.1509149489593 Delta-E= -0.000001328427 Rises=F Damp=F + DIIS: error= 7.57D-05 at cycle 74 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.48D-05 + ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 6.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.212D+00 0.209D+00 0.397D-02-0.230D-01 0.199D-01-0.379D-01 + Coeff-Com: 0.400D-01 0.334D-01-0.442D-01-0.120D+00 0.264D+00-0.420D+00 + Coeff-Com: 0.703D+00-0.496D+00 0.885D-01-0.110D-01 0.149D-01-0.141D-01 + Coeff-Com: 0.302D-01 0.973D+00 + Coeff: -0.212D+00 0.209D+00 0.397D-02-0.230D-01 0.199D-01-0.379D-01 + Coeff: 0.400D-01 0.334D-01-0.442D-01-0.120D+00 0.264D+00-0.420D+00 + Coeff: 0.703D+00-0.496D+00 0.885D-01-0.110D-01 0.149D-01-0.141D-01 + Coeff: 0.302D-01 0.973D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-06 MaxDP=2.98D-04 DE=-1.33D-06 OVMax= 4.85D-04 + + Cycle 75 Pass 1 IDiag 3: + E= 89.1509134209136 Delta-E= -0.000001528046 Rises=F Damp=F + DIIS: error= 7.68D-05 at cycle 75 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.57D-05 + ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 6.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.253D+00 0.153D-01-0.319D-01 0.129D-01-0.184D-01 + Coeff-Com: 0.267D-01 0.381D-01-0.312D-01-0.119D+00 0.273D+00-0.439D+00 + Coeff-Com: 0.695D+00-0.493D+00 0.869D-01-0.686D-03 0.103D-01-0.208D-01 + Coeff-Com: 0.160D+01-0.594D+00 + Coeff: -0.263D+00 0.253D+00 0.153D-01-0.319D-01 0.129D-01-0.184D-01 + Coeff: 0.267D-01 0.381D-01-0.312D-01-0.119D+00 0.273D+00-0.439D+00 + Coeff: 0.695D+00-0.493D+00 0.869D-01-0.686D-03 0.103D-01-0.208D-01 + Coeff: 0.160D+01-0.594D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.66D-04 DE=-1.53D-06 OVMax= 2.67D-04 + + Cycle 76 Pass 1 IDiag 1: + E= 89.1509141884444 Delta-E= 0.000000767531 Rises=F Damp=F + DIIS: error= 7.61D-05 at cycle 76 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.61D-05 + ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-07 BMatP= 6.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.170D+00 0.173D+00-0.125D-01-0.787D-02 0.470D-02-0.375D-01 + Coeff-Com: 0.517D-01 0.246D-01 0.131D-01-0.980D-01 0.213D+00-0.351D+00 + Coeff-Com: 0.459D+00-0.352D+00 0.110D+00-0.304D-01 0.240D-01-0.144D-01 + Coeff-Com: -0.375D+00 0.138D+01 + Coeff: -0.170D+00 0.173D+00-0.125D-01-0.787D-02 0.470D-02-0.375D-01 + Coeff: 0.517D-01 0.246D-01 0.131D-01-0.980D-01 0.213D+00-0.351D+00 + Coeff: 0.459D+00-0.352D+00 0.110D+00-0.304D-01 0.240D-01-0.144D-01 + Coeff: -0.375D+00 0.138D+01 + RMSDP=3.65D-06 MaxDP=2.42D-04 DE= 7.68D-07 OVMax= 2.67D-04 + + Cycle 77 Pass 1 IDiag 3: + E= 89.1509129376636 Delta-E= -0.000001250781 Rises=F Damp=F + DIIS: error= 7.71D-05 at cycle 77 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.61D-05 + ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-07 BMatP= 5.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D+00 0.156D+00-0.185D-03-0.205D-01-0.984D-02 0.133D-03 + Coeff-Com: 0.294D-01 0.237D-01 0.317D-01-0.855D-01 0.262D+00-0.342D+00 + Coeff-Com: 0.276D+00-0.232D+00 0.923D-01-0.341D-01 0.234D-01-0.796D-02 + Coeff-Com: 0.233D+00 0.766D+00 + Coeff: -0.161D+00 0.156D+00-0.185D-03-0.205D-01-0.984D-02 0.133D-03 + Coeff: 0.294D-01 0.237D-01 0.317D-01-0.855D-01 0.262D+00-0.342D+00 + Coeff: 0.276D+00-0.232D+00 0.923D-01-0.341D-01 0.234D-01-0.796D-02 + Coeff: 0.233D+00 0.766D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-06 MaxDP=2.46D-04 DE=-1.25D-06 OVMax= 3.55D-04 + + Cycle 78 Pass 1 IDiag 3: + E= 89.1509117311398 Delta-E= -0.000001206524 Rises=F Damp=F + DIIS: error= 7.84D-05 at cycle 78 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.71D-05 + ErrMax= 7.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-07 BMatP= 5.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.241D+00 0.230D+00 0.642D-02-0.196D-01-0.291D-01 0.329D-01 + Coeff-Com: 0.539D-02 0.263D-01 0.799D-01-0.625D-01 0.175D+00-0.246D+00 + Coeff-Com: 0.990D-01-0.136D+00 0.111D+00-0.307D-01 0.296D-01-0.382D-01 + Coeff-Com: 0.353D+01-0.252D+01 + Coeff: -0.241D+00 0.230D+00 0.642D-02-0.196D-01-0.291D-01 0.329D-01 + Coeff: 0.539D-02 0.263D-01 0.799D-01-0.625D-01 0.175D+00-0.246D+00 + Coeff: 0.990D-01-0.136D+00 0.111D+00-0.307D-01 0.296D-01-0.382D-01 + Coeff: 0.353D+01-0.252D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.96D-06 MaxDP=5.41D-04 DE=-1.21D-06 OVMax= 7.73D-04 + + Cycle 79 Pass 1 IDiag 3: + E= 89.1509142051100 Delta-E= 0.000002473970 Rises=F Damp=F + DIIS: error= 7.55D-05 at cycle 79 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.55D-05 + ErrMax= 7.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 6.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-01 0.957D-01-0.107D-01-0.435D-02-0.299D-01 0.242D-01 + Coeff-Com: 0.939D-02 0.147D-01 0.736D-01-0.539D-01 0.171D+00-0.219D+00 + Coeff-Com: 0.945D-01-0.151D+00 0.116D+00-0.386D-01 0.327D-01-0.367D-01 + Coeff-Com: -0.851D+00 0.186D+01 + Coeff: -0.939D-01 0.957D-01-0.107D-01-0.435D-02-0.299D-01 0.242D-01 + Coeff: 0.939D-02 0.147D-01 0.736D-01-0.539D-01 0.171D+00-0.219D+00 + Coeff: 0.945D-01-0.151D+00 0.116D+00-0.386D-01 0.327D-01-0.367D-01 + Coeff: -0.851D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=1.36D-04 DE= 2.47D-06 OVMax= 2.00D-04 + + Cycle 80 Pass 1 IDiag 3: + E= 89.1509146434901 Delta-E= 0.000000438380 Rises=F Damp=F + DIIS: error= 7.47D-05 at cycle 80 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.47D-05 + ErrMax= 7.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-07 BMatP= 5.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-01-0.526D-01 0.127D-01-0.554D-01-0.127D-01 0.330D-01 + Coeff-Com: 0.221D-01 0.201D-01 0.124D-01-0.414D-01 0.338D+00-0.391D+00 + Coeff-Com: 0.192D+00-0.187D+00 0.568D-01-0.173D-01 0.184D-01 0.690D-02 + Coeff-Com: -0.345D+01 0.444D+01 + Coeff: 0.495D-01-0.526D-01 0.127D-01-0.554D-01-0.127D-01 0.330D-01 + Coeff: 0.221D-01 0.201D-01 0.124D-01-0.414D-01 0.338D+00-0.391D+00 + Coeff: 0.192D+00-0.187D+00 0.568D-01-0.173D-01 0.184D-01 0.690D-02 + Coeff: -0.345D+01 0.444D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.65D-06 MaxDP=2.89D-04 DE= 4.38D-07 OVMax= 6.05D-04 + + Cycle 81 Pass 1 IDiag 3: + E= 89.1509149262301 Delta-E= 0.000000282740 Rises=F Damp=F + DIIS: error= 7.27D-05 at cycle 81 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.27D-05 + ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 5.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.730D+00 0.649D+00 0.495D-01 0.429D-01-0.397D-01-0.102D-01 + Coeff-Com: 0.266D-01 0.106D-01-0.968D-02-0.308D-01 0.302D+00-0.284D+00 + Coeff-Com: 0.103D+00-0.133D+00 0.771D-01-0.461D-01 0.169D-01 0.163D-01 + Coeff-Com: -0.226D+01 0.325D+01 + Coeff: -0.730D+00 0.649D+00 0.495D-01 0.429D-01-0.397D-01-0.102D-01 + Coeff: 0.266D-01 0.106D-01-0.968D-02-0.308D-01 0.302D+00-0.284D+00 + Coeff: 0.103D+00-0.133D+00 0.771D-01-0.461D-01 0.169D-01 0.163D-01 + Coeff: -0.226D+01 0.325D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=6.08D-04 DE= 2.83D-07 OVMax= 1.49D-03 + + Cycle 82 Pass 1 IDiag 3: + E= 89.1509145712907 Delta-E= -0.000000354939 Rises=F Damp=F + DIIS: error= 7.03D-05 at cycle 82 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 7.03D-05 + ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 5.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.303D+00-0.275D+00-0.150D-01-0.583D-01-0.325D-01 0.737D-01 + Coeff-Com: 0.103D-02 0.143D-01-0.303D-01-0.352D-01 0.269D+00-0.279D+00 + Coeff-Com: 0.195D+00-0.179D+00 0.617D-01-0.504D-01 0.244D-01 0.237D-01 + Coeff-Com: -0.578D+00 0.157D+01 + Coeff: 0.303D+00-0.275D+00-0.150D-01-0.583D-01-0.325D-01 0.737D-01 + Coeff: 0.103D-02 0.143D-01-0.303D-01-0.352D-01 0.269D+00-0.279D+00 + Coeff: 0.195D+00-0.179D+00 0.617D-01-0.504D-01 0.244D-01 0.237D-01 + Coeff: -0.578D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.89D-06 MaxDP=3.59D-04 DE=-3.55D-07 OVMax= 7.38D-04 + + Cycle 83 Pass 1 IDiag 3: + E= 89.1509135283750 Delta-E= -0.000001042916 Rises=F Damp=F + DIIS: error= 7.05D-05 at cycle 83 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.03D-05 + ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-07 BMatP= 5.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.180D+00 0.320D-01 0.114D-01 0.933D-02-0.509D-01 + Coeff-Com: 0.299D-01 0.211D-01-0.701D-02-0.471D-01 0.307D+00-0.335D+00 + Coeff-Com: 0.155D+00-0.113D+00 0.163D-01-0.286D-01 0.243D-01 0.238D-01 + Coeff-Com: -0.140D+00 0.113D+01 + Coeff: -0.217D+00 0.180D+00 0.320D-01 0.114D-01 0.933D-02-0.509D-01 + Coeff: 0.299D-01 0.211D-01-0.701D-02-0.471D-01 0.307D+00-0.335D+00 + Coeff: 0.155D+00-0.113D+00 0.163D-01-0.286D-01 0.243D-01 0.238D-01 + Coeff: -0.140D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=2.59D-04 DE=-1.04D-06 OVMax= 3.69D-04 + + Cycle 84 Pass 1 IDiag 3: + E= 89.1509123586902 Delta-E= -0.000001169685 Rises=F Damp=F + DIIS: error= 7.21D-05 at cycle 84 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 7.05D-05 + ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 4.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D+00 0.214D+00 0.226D-01 0.369D-01 0.325D-02-0.649D-01 + Coeff-Com: 0.470D-01 0.451D-02-0.697D-02-0.212D-01 0.341D+00-0.339D+00 + Coeff-Com: 0.866D-01-0.103D+00 0.212D-01-0.233D-01 0.310D-01 0.123D-01 + Coeff-Com: 0.253D+01-0.154D+01 + Coeff: -0.256D+00 0.214D+00 0.226D-01 0.369D-01 0.325D-02-0.649D-01 + Coeff: 0.470D-01 0.451D-02-0.697D-02-0.212D-01 0.341D+00-0.339D+00 + Coeff: 0.866D-01-0.103D+00 0.212D-01-0.233D-01 0.310D-01 0.123D-01 + Coeff: 0.253D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.65D-06 MaxDP=4.33D-04 DE=-1.17D-06 OVMax= 6.13D-04 + + Cycle 85 Pass 1 IDiag 3: + E= 89.1509141929810 Delta-E= 0.000001834291 Rises=F Damp=F + DIIS: error= 6.96D-05 at cycle 85 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.96D-05 + ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 5.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D+00 0.210D+00 0.512D-01 0.195D-01-0.113D-01-0.739D-02 + Coeff-Com: -0.306D-01 0.270D-01 0.910D-02-0.156D-02 0.214D+00-0.250D+00 + Coeff-Com: 0.978D-01-0.109D+00 0.469D-01-0.309D-01 0.214D-01 0.667D-02 + Coeff-Com: -0.908D+00 0.190D+01 + Coeff: -0.256D+00 0.210D+00 0.512D-01 0.195D-01-0.113D-01-0.739D-02 + Coeff: -0.306D-01 0.270D-01 0.910D-02-0.156D-02 0.214D+00-0.250D+00 + Coeff: 0.978D-01-0.109D+00 0.469D-01-0.309D-01 0.214D-01 0.667D-02 + Coeff: -0.908D+00 0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=1.24D-04 DE= 1.83D-06 OVMax= 1.68D-04 + + Cycle 86 Pass 1 IDiag 3: + E= 89.1509147111801 Delta-E= 0.000000518199 Rises=F Damp=F + DIIS: error= 6.92D-05 at cycle 86 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.92D-05 + ErrMax= 6.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 4.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.139D+00-0.320D-01 0.258D-01-0.193D-01-0.263D-01 + Coeff-Com: 0.416D-01 0.898D-02 0.154D-01-0.125D-01 0.208D+00-0.265D+00 + Coeff-Com: 0.114D+00-0.118D+00 0.330D-01-0.244D-01 0.296D-01 0.147D-01 + Coeff-Com: -0.767D+00 0.176D+01 + Coeff: 0.154D+00-0.139D+00-0.320D-01 0.258D-01-0.193D-01-0.263D-01 + Coeff: 0.416D-01 0.898D-02 0.154D-01-0.125D-01 0.208D+00-0.265D+00 + Coeff: 0.114D+00-0.118D+00 0.330D-01-0.244D-01 0.296D-01 0.147D-01 + Coeff: -0.767D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=1.37D-04 DE= 5.18D-07 OVMax= 2.30D-04 + + Cycle 87 Pass 1 IDiag 3: + E= 89.1509141186471 Delta-E= -0.000000592533 Rises=F Damp=F + DIIS: error= 7.03D-05 at cycle 87 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.92D-05 + ErrMax= 7.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 4.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.417D+00-0.365D+00-0.684D-01 0.364D-01-0.148D-01-0.465D-01 + Coeff-Com: 0.596D-01-0.101D-01-0.215D-02 0.776D-02 0.178D+00-0.195D+00 + Coeff-Com: 0.611D-01-0.106D+00 0.261D-01-0.228D-01 0.410D-01 0.977D-02 + Coeff-Com: 0.299D+01-0.200D+01 + Coeff: 0.417D+00-0.365D+00-0.684D-01 0.364D-01-0.148D-01-0.465D-01 + Coeff: 0.596D-01-0.101D-01-0.215D-02 0.776D-02 0.178D+00-0.195D+00 + Coeff: 0.611D-01-0.106D+00 0.261D-01-0.228D-01 0.410D-01 0.977D-02 + Coeff: 0.299D+01-0.200D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=2.07D-04 DE=-5.93D-07 OVMax= 3.25D-04 + + Cycle 88 Pass 1 IDiag 3: + E= 89.1509148732011 Delta-E= 0.000000754554 Rises=F Damp=F + DIIS: error= 6.88D-05 at cycle 88 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.88D-05 + ErrMax= 6.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-07 BMatP= 4.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.551D+00 0.455D+00 0.945D-01 0.239D-01-0.351D-01 0.341D-01 + Coeff-Com: -0.560D-01 0.311D-01 0.115D-01 0.146D-01 0.266D+00-0.324D+00 + Coeff-Com: 0.137D+00-0.153D+00 0.332D-01-0.243D-02 0.811D-02 0.222D-01 + Coeff-Com: -0.148D+01 0.247D+01 + Coeff: -0.551D+00 0.455D+00 0.945D-01 0.239D-01-0.351D-01 0.341D-01 + Coeff: -0.560D-01 0.311D-01 0.115D-01 0.146D-01 0.266D+00-0.324D+00 + Coeff: 0.137D+00-0.153D+00 0.332D-01-0.243D-02 0.811D-02 0.222D-01 + Coeff: -0.148D+01 0.247D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.50D-04 DE= 7.55D-07 OVMax= 2.70D-04 + + Cycle 89 Pass 1 IDiag 3: + E= 89.1509149122840 Delta-E= 0.000000039083 Rises=F Damp=F + DIIS: error= 6.83D-05 at cycle 89 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.83D-05 + ErrMax= 6.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-07 BMatP= 4.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D+00-0.383D+00-0.769D-01 0.283D-01-0.223D-02-0.778D-01 + Coeff-Com: 0.870D-01-0.116D-01 0.166D-01-0.265D-01 0.162D+00-0.180D+00 + Coeff-Com: 0.622D-01-0.721D-01 0.205D-01-0.367D-01 0.384D-01 0.170D-01 + Coeff-Com: -0.103D+01 0.202D+01 + Coeff: 0.447D+00-0.383D+00-0.769D-01 0.283D-01-0.223D-02-0.778D-01 + Coeff: 0.870D-01-0.116D-01 0.166D-01-0.265D-01 0.162D+00-0.180D+00 + Coeff: 0.622D-01-0.721D-01 0.205D-01-0.367D-01 0.384D-01 0.170D-01 + Coeff: -0.103D+01 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=1.87D-04 DE= 3.91D-08 OVMax= 2.34D-04 + + Cycle 90 Pass 1 IDiag 3: + E= 89.1509140802500 Delta-E= -0.000000832034 Rises=F Damp=F + DIIS: error= 6.94D-05 at cycle 90 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.83D-05 + ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-07 BMatP= 4.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D+00-0.278D+00-0.692D-01 0.506D-01-0.118D-01-0.813D-01 + Coeff-Com: 0.795D-01-0.156D-01 0.107D-01 0.166D-02 0.147D+00-0.167D+00 + Coeff-Com: 0.640D-01-0.105D+00 0.408D-01-0.322D-01 0.390D-01 0.558D-02 + Coeff-Com: 0.211D+01-0.112D+01 + Coeff: 0.330D+00-0.278D+00-0.692D-01 0.506D-01-0.118D-01-0.813D-01 + Coeff: 0.795D-01-0.156D-01 0.107D-01 0.166D-02 0.147D+00-0.167D+00 + Coeff: 0.640D-01-0.105D+00 0.408D-01-0.322D-01 0.390D-01 0.558D-02 + Coeff: 0.211D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=2.34D-04 DE=-8.32D-07 OVMax= 2.55D-04 + + Cycle 91 Pass 1 IDiag 3: + E= 89.1509148672549 Delta-E= 0.000000787005 Rises=F Damp=F + DIIS: error= 6.89D-05 at cycle 91 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.89D-05 + ErrMax= 6.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 4.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D+00 0.110D+00 0.345D-01 0.117D-01-0.169D-01 0.157D-02 + Coeff-Com: -0.136D-01 0.236D-01 0.233D-01-0.656D-02 0.193D+00-0.255D+00 + Coeff-Com: 0.101D+00-0.899D-01 0.217D-01-0.178D-01 0.174D-01 0.164D-01 + Coeff-Com: -0.699D+00 0.169D+01 + Coeff: -0.144D+00 0.110D+00 0.345D-01 0.117D-01-0.169D-01 0.157D-02 + Coeff: -0.136D-01 0.236D-01 0.233D-01-0.656D-02 0.193D+00-0.255D+00 + Coeff: 0.101D+00-0.899D-01 0.217D-01-0.178D-01 0.174D-01 0.164D-01 + Coeff: -0.699D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=1.71D-04 DE= 7.87D-07 OVMax= 2.52D-04 + + Cycle 92 Pass 1 IDiag 3: + E= 89.1509143875464 Delta-E= -0.000000479708 Rises=F Damp=F + DIIS: error= 7.00D-05 at cycle 92 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.89D-05 + ErrMax= 7.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-07 BMatP= 4.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D+00 0.456D+00 0.135D+00-0.261D-01-0.397D-01 0.103D+00 + Coeff-Com: -0.104D+00 0.505D-01 0.239D-01 0.532D-02 0.239D+00-0.305D+00 + Coeff-Com: 0.974D-01-0.760D-01-0.162D-01 0.211D-01-0.147D-01 0.348D-01 + Coeff-Com: 0.389D+01-0.290D+01 + Coeff: -0.572D+00 0.456D+00 0.135D+00-0.261D-01-0.397D-01 0.103D+00 + Coeff: -0.104D+00 0.505D-01 0.239D-01 0.532D-02 0.239D+00-0.305D+00 + Coeff: 0.974D-01-0.760D-01-0.162D-01 0.211D-01-0.147D-01 0.348D-01 + Coeff: 0.389D+01-0.290D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.53D-06 MaxDP=4.19D-04 DE=-4.80D-07 OVMax= 6.32D-04 + + Cycle 93 Pass 1 IDiag 3: + E= 89.1509152462322 Delta-E= 0.000000858686 Rises=F Damp=F + DIIS: error= 6.70D-05 at cycle 93 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.70D-05 + ErrMax= 6.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 4.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+00-0.108D+00-0.325D-01 0.356D-01-0.134D-01-0.517D-01 + Coeff-Com: 0.581D-01-0.101D-01 0.122D-01-0.233D-01 0.217D+00-0.195D+00 + Coeff-Com: 0.744D-01-0.136D+00 0.441D-01-0.195D-01 0.271D-01 0.974D-02 + Coeff-Com: -0.752D+00 0.174D+01 + Coeff: 0.120D+00-0.108D+00-0.325D-01 0.356D-01-0.134D-01-0.517D-01 + Coeff: 0.581D-01-0.101D-01 0.122D-01-0.233D-01 0.217D+00-0.195D+00 + Coeff: 0.744D-01-0.136D+00 0.441D-01-0.195D-01 0.271D-01 0.974D-02 + Coeff: -0.752D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-06 MaxDP=2.73D-04 DE= 8.59D-07 OVMax= 3.85D-04 + + Cycle 94 Pass 1 IDiag 3: + E= 89.1509149674412 Delta-E= -0.000000278791 Rises=F Damp=F + DIIS: error= 6.67D-05 at cycle 94 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.67D-05 + ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 4.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+00 0.139D+00 0.634D-01-0.317D-01-0.345D-01 0.698D-01 + Coeff-Com: -0.416D-01 0.466D-01 0.115D-01-0.389D-01 0.259D+00-0.303D+00 + Coeff-Com: 0.894D-01-0.414D-01-0.227D-01-0.611D-04 0.522D-02 0.325D-01 + Coeff-Com: -0.545D+00 0.153D+01 + Coeff: -0.191D+00 0.139D+00 0.634D-01-0.317D-01-0.345D-01 0.698D-01 + Coeff: -0.416D-01 0.466D-01 0.115D-01-0.389D-01 0.259D+00-0.303D+00 + Coeff: 0.894D-01-0.414D-01-0.227D-01-0.611D-04 0.522D-02 0.325D-01 + Coeff: -0.545D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=3.13D-04 DE=-2.79D-07 OVMax= 2.82D-04 + + Cycle 95 Pass 1 IDiag 3: + E= 89.1509138998072 Delta-E= -0.000001067634 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 95 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.67D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 4.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00 0.667D-01 0.606D-01-0.334D-01-0.371D-01 0.800D-01 + Coeff-Com: -0.516D-01 0.404D-01 0.143D-01-0.198D-01 0.250D+00-0.292D+00 + Coeff-Com: 0.736D-01-0.470D-01-0.195D-01 0.588D-02 0.400D-02 0.275D-01 + Coeff-Com: 0.176D+01-0.773D+00 + Coeff: -0.113D+00 0.667D-01 0.606D-01-0.334D-01-0.371D-01 0.800D-01 + Coeff: -0.516D-01 0.404D-01 0.143D-01-0.198D-01 0.250D+00-0.292D+00 + Coeff: 0.736D-01-0.470D-01-0.195D-01 0.588D-02 0.400D-02 0.275D-01 + Coeff: 0.176D+01-0.773D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=3.87D-04 DE=-1.07D-06 OVMax= 3.73D-04 + + Cycle 96 Pass 1 IDiag 3: + E= 89.1509148258219 Delta-E= 0.000000926015 Rises=F Damp=F + DIIS: error= 6.72D-05 at cycle 96 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.72D-05 + ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.143D+00 0.117D+00 0.112D-01 0.327D-01-0.231D-01-0.261D-01 + Coeff-Com: 0.278D-01 0.123D-01 0.108D-01-0.162D-01 0.200D+00-0.227D+00 + Coeff-Com: 0.882D-01-0.990D-01 0.299D-01-0.256D-01 0.238D-01 0.175D-01 + Coeff-Com: -0.596D+00 0.159D+01 + Coeff: -0.143D+00 0.117D+00 0.112D-01 0.327D-01-0.231D-01-0.261D-01 + Coeff: 0.278D-01 0.123D-01 0.108D-01-0.162D-01 0.200D+00-0.227D+00 + Coeff: 0.882D-01-0.990D-01 0.299D-01-0.256D-01 0.238D-01 0.175D-01 + Coeff: -0.596D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.50D-06 MaxDP=1.83D-04 DE= 9.26D-07 OVMax= 2.60D-04 + + Cycle 97 Pass 1 IDiag 3: + E= 89.1509144241691 Delta-E= -0.000000401653 Rises=F Damp=F + DIIS: error= 6.85D-05 at cycle 97 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.72D-05 + ErrMax= 6.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 4.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.234D+00-0.913D-02 0.740D-01-0.240D-01-0.781D-01 + Coeff-Com: 0.798D-01-0.113D-01 0.186D-02-0.174D-01 0.193D+00-0.165D+00 + Coeff-Com: 0.655D-01-0.138D+00 0.566D-01-0.295D-01 0.322D-01 0.952D-02 + Coeff-Com: 0.313D+01-0.214D+01 + Coeff: -0.263D+00 0.234D+00-0.913D-02 0.740D-01-0.240D-01-0.781D-01 + Coeff: 0.798D-01-0.113D-01 0.186D-02-0.174D-01 0.193D+00-0.165D+00 + Coeff: 0.655D-01-0.138D+00 0.566D-01-0.295D-01 0.322D-01 0.952D-02 + Coeff: 0.313D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.22D-06 MaxDP=3.76D-04 DE=-4.02D-07 OVMax= 5.21D-04 + + Cycle 98 Pass 1 IDiag 3: + E= 89.1509147446550 Delta-E= 0.000000320486 Rises=F Damp=F + DIIS: error= 6.64D-05 at cycle 98 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.64D-05 + ErrMax= 6.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-07 BMatP= 4.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01-0.403D-01 0.321D-01-0.367D-01-0.377D-01 0.720D-01 + Coeff-Com: -0.313D-01 0.415D-01 0.109D-01-0.471D-01 0.248D+00-0.266D+00 + Coeff-Com: 0.974D-01-0.768D-01-0.131D-01 0.143D-01-0.932D-04 0.253D-01 + Coeff-Com: -0.671D+00 0.166D+01 + Coeff: 0.193D-01-0.403D-01 0.321D-01-0.367D-01-0.377D-01 0.720D-01 + Coeff: -0.313D-01 0.415D-01 0.109D-01-0.471D-01 0.248D+00-0.266D+00 + Coeff: 0.974D-01-0.768D-01-0.131D-01 0.143D-01-0.932D-04 0.253D-01 + Coeff: -0.671D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.01D-06 MaxDP=4.11D-04 DE= 3.20D-07 OVMax= 3.98D-04 + + Cycle 99 Pass 1 IDiag 3: + E= 89.1509140764492 Delta-E= -0.000000668206 Rises=F Damp=F + DIIS: error= 6.62D-05 at cycle 99 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.62D-05 + ErrMax= 6.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 4.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.691D-01 0.474D-01 0.176D-01-0.138D-02-0.209D-01 0.520D-02 + Coeff-Com: 0.116D-01 0.255D-01 0.119D-01-0.460D-01 0.236D+00-0.255D+00 + Coeff-Com: 0.922D-01-0.770D-01 0.447D-02-0.820D-02 0.143D-01 0.212D-01 + Coeff-Com: 0.429D+00 0.560D+00 + Coeff: -0.691D-01 0.474D-01 0.176D-01-0.138D-02-0.209D-01 0.520D-02 + Coeff: 0.116D-01 0.255D-01 0.119D-01-0.460D-01 0.236D+00-0.255D+00 + Coeff: 0.922D-01-0.770D-01 0.447D-02-0.820D-02 0.143D-01 0.212D-01 + Coeff: 0.429D+00 0.560D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=2.30D-04 DE=-6.68D-07 OVMax= 3.28D-04 + + Cycle 100 Pass 1 IDiag 3: + E= 89.1509134482430 Delta-E= -0.000000628206 Rises=F Damp=F + DIIS: error= 6.76D-05 at cycle 100 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.62D-05 + ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 4.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00 0.161D+00 0.511D-02 0.338D-01-0.184D-01-0.440D-01 + Coeff-Com: 0.598D-01 0.640D-03 0.831D-02-0.326D-01 0.199D+00-0.179D+00 + Coeff-Com: 0.595D-01-0.103D+00 0.184D-01-0.630D-02 0.223D-01 0.129D-01 + Coeff-Com: 0.291D+01-0.191D+01 + Coeff: -0.189D+00 0.161D+00 0.511D-02 0.338D-01-0.184D-01-0.440D-01 + Coeff: 0.598D-01 0.640D-03 0.831D-02-0.326D-01 0.199D+00-0.179D+00 + Coeff: 0.595D-01-0.103D+00 0.184D-01-0.630D-02 0.223D-01 0.129D-01 + Coeff: 0.291D+01-0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.38D-06 MaxDP=4.57D-04 DE=-6.28D-07 OVMax= 6.19D-04 + + Cycle 101 Pass 1 IDiag 3: + E= 89.1509143601115 Delta-E= 0.000000911868 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 101 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-07 BMatP= 4.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D+00 0.825D-01 0.388D-01-0.197D-01-0.317D-01 0.411D-01 + Coeff-Com: -0.135D-01 0.335D-01 0.176D-01-0.553D-01 0.248D+00-0.247D+00 + Coeff-Com: 0.927D-01-0.974D-01 0.394D-02 0.989D-02 0.372D-02 0.194D-01 + Coeff-Com: -0.359D+00 0.135D+01 + Coeff: -0.116D+00 0.825D-01 0.388D-01-0.197D-01-0.317D-01 0.411D-01 + Coeff: -0.135D-01 0.335D-01 0.176D-01-0.553D-01 0.248D+00-0.247D+00 + Coeff: 0.927D-01-0.974D-01 0.394D-02 0.989D-02 0.372D-02 0.194D-01 + Coeff: -0.359D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.43D-04 DE= 9.12D-07 OVMax= 2.23D-04 + + Cycle 102 Pass 1 IDiag 3: + E= 89.1509137810654 Delta-E= -0.000000579046 Rises=F Damp=F + DIIS: error= 6.54D-05 at cycle 102 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.51D-05 + ErrMax= 6.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 4.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.521D-01 0.336D-01 0.117D-01 0.799D-02-0.165D-01-0.133D-01 + Coeff-Com: 0.210D-01 0.241D-01 0.205D-01-0.460D-01 0.233D+00-0.252D+00 + Coeff-Com: 0.614D-01-0.484D-01-0.203D-02-0.131D-01 0.181D-01 0.219D-01 + Coeff-Com: 0.107D+00 0.882D+00 + Coeff: -0.521D-01 0.336D-01 0.117D-01 0.799D-02-0.165D-01-0.133D-01 + Coeff: 0.210D-01 0.241D-01 0.205D-01-0.460D-01 0.233D+00-0.252D+00 + Coeff: 0.614D-01-0.484D-01-0.203D-02-0.131D-01 0.181D-01 0.219D-01 + Coeff: 0.107D+00 0.882D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.15D-06 MaxDP=2.21D-04 DE=-5.79D-07 OVMax= 3.23D-04 + + Cycle 103 Pass 1 IDiag 3: + E= 89.1509129536489 Delta-E= -0.000000827416 Rises=F Damp=F + DIIS: error= 6.68D-05 at cycle 103 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.54D-05 + ErrMax= 6.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-01-0.546D-01-0.161D-01 0.497D-01-0.227D-01-0.508D-01 + Coeff-Com: 0.511D-01 0.658D-02 0.175D-01-0.212D-01 0.212D+00-0.192D+00 + Coeff-Com: -0.884D-02-0.459D-01-0.184D-02-0.593D-02 0.244D-01 0.162D-01 + Coeff-Com: 0.366D+01-0.267D+01 + Coeff: 0.501D-01-0.546D-01-0.161D-01 0.497D-01-0.227D-01-0.508D-01 + Coeff: 0.511D-01 0.658D-02 0.175D-01-0.212D-01 0.212D+00-0.192D+00 + Coeff: -0.884D-02-0.459D-01-0.184D-02-0.593D-02 0.244D-01 0.162D-01 + Coeff: 0.366D+01-0.267D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.80D-06 MaxDP=6.14D-04 DE=-8.27D-07 OVMax= 8.61D-04 + + Cycle 104 Pass 1 IDiag 3: + E= 89.1509150783349 Delta-E= 0.000002124686 Rises=F Damp=F + DIIS: error= 6.36D-05 at cycle 104 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.36D-05 + ErrMax= 6.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-07 BMatP= 4.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.253D+00 0.203D+00 0.399D-01 0.147D-01-0.243D-01 0.981D-02 + Coeff-Com: -0.136D-01 0.318D-01 0.294D-01-0.171D-01 0.224D+00-0.240D+00 + Coeff-Com: 0.399D-01-0.737D-01 0.124D-01 0.528D-02 0.562D-02 0.136D-01 + Coeff-Com: -0.445D+00 0.144D+01 + Coeff: -0.253D+00 0.203D+00 0.399D-01 0.147D-01-0.243D-01 0.981D-02 + Coeff: -0.136D-01 0.318D-01 0.294D-01-0.171D-01 0.224D+00-0.240D+00 + Coeff: 0.399D-01-0.737D-01 0.124D-01 0.528D-02 0.562D-02 0.136D-01 + Coeff: -0.445D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=8.41D-05 DE= 2.12D-06 OVMax= 1.65D-04 + + Cycle 105 Pass 1 IDiag 3: + E= 89.1509150953661 Delta-E= 0.000000017031 Rises=F Damp=F + DIIS: error= 6.35D-05 at cycle 105 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.35D-05 + ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 4.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D+00-0.120D+00-0.132D-01-0.447D-02-0.313D-01 0.897D-02 + Coeff-Com: 0.368D-01 0.792D-02 0.268D-01-0.320D-01 0.212D+00-0.225D+00 + Coeff-Com: 0.402D-02 0.564D-02-0.276D-01-0.103D-01 0.212D-01 0.247D-01 + Coeff-Com: -0.386D+00 0.137D+01 + Coeff: 0.126D+00-0.120D+00-0.132D-01-0.447D-02-0.313D-01 0.897D-02 + Coeff: 0.368D-01 0.792D-02 0.268D-01-0.320D-01 0.212D+00-0.225D+00 + Coeff: 0.402D-02 0.564D-02-0.276D-01-0.103D-01 0.212D-01 0.247D-01 + Coeff: -0.386D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=2.03D-04 DE= 1.70D-08 OVMax= 3.42D-04 + + Cycle 106 Pass 1 IDiag 1: + E= 89.1509142659934 Delta-E= -0.000000829373 Rises=F Damp=F + DIIS: error= 6.47D-05 at cycle 106 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.35D-05 + ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-07 BMatP= 4.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.472D+00-0.418D+00-0.615D-01 0.524D-02-0.257D-01-0.159D-01 + Coeff-Com: 0.629D-01-0.511D-02 0.158D-01-0.780D-02 0.175D+00-0.154D+00 + Coeff-Com: -0.655D-01 0.225D-01-0.415D-01 0.302D-02 0.251D-01 0.207D-01 + Coeff-Com: 0.303D+01-0.204D+01 + Coeff: 0.472D+00-0.418D+00-0.615D-01 0.524D-02-0.257D-01-0.159D-01 + Coeff: 0.629D-01-0.511D-02 0.158D-01-0.780D-02 0.175D+00-0.154D+00 + Coeff: -0.655D-01 0.225D-01-0.415D-01 0.302D-02 0.251D-01 0.207D-01 + Coeff: 0.303D+01-0.204D+01 + RMSDP=6.07D-06 MaxDP=4.44D-04 DE=-8.29D-07 OVMax= 3.42D-04 + + Cycle 107 Pass 1 IDiag 3: + E= 89.1509159350162 Delta-E= 0.000001669023 Rises=F Damp=F + DIIS: error= 6.26D-05 at cycle 107 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 6.26D-05 + ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 4.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D+00 0.482D+00 0.137D+00-0.355D-01-0.780D-01 0.144D+00 + Coeff-Com: -0.923D-01 0.418D-01 0.329D-01-0.258D-01 0.392D+00-0.375D+00 + Coeff-Com: 0.651D-01-0.938D-01-0.315D-01 0.114D-01-0.234D-02 0.541D-01 + Coeff-Com: -0.232D+01 0.331D+01 + Coeff: -0.608D+00 0.482D+00 0.137D+00-0.355D-01-0.780D-01 0.144D+00 + Coeff: -0.923D-01 0.418D-01 0.329D-01-0.258D-01 0.392D+00-0.375D+00 + Coeff: 0.651D-01-0.938D-01-0.315D-01 0.114D-01-0.234D-02 0.541D-01 + Coeff: -0.232D+01 0.331D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=8.25D-04 DE= 1.67D-06 OVMax= 1.25D-03 + + Cycle 108 Pass 1 IDiag 3: + E= 89.1509189560720 Delta-E= 0.000003021056 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 108 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D+00 0.107D+00 0.750D-02 0.275D-01-0.291D-01-0.104D-01 + Coeff-Com: 0.234D-01 0.109D-01 0.361D-01-0.198D-01 0.264D+00-0.241D+00 + Coeff-Com: -0.352D-01-0.108D-01-0.130D-01 0.237D-02 0.120D-01 0.145D-01 + Coeff-Com: 0.196D+00 0.794D+00 + Coeff: -0.137D+00 0.107D+00 0.750D-02 0.275D-01-0.291D-01-0.104D-01 + Coeff: 0.234D-01 0.109D-01 0.361D-01-0.198D-01 0.264D+00-0.241D+00 + Coeff: -0.352D-01-0.108D-01-0.130D-01 0.237D-02 0.120D-01 0.145D-01 + Coeff: 0.196D+00 0.794D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-06 MaxDP=4.04D-04 DE= 3.02D-06 OVMax= 6.08D-04 + + Cycle 109 Pass 1 IDiag 3: + E= 89.1509175159272 Delta-E= -0.000001440145 Rises=F Damp=F + DIIS: error= 6.08D-05 at cycle 109 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.91D-05 + ErrMax= 6.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.638D-01 0.412D-01 0.550D-02 0.194D-01-0.281D-01-0.111D-02 + Coeff-Com: 0.157D-01 0.126D-01 0.354D-01-0.214D-01 0.258D+00-0.241D+00 + Coeff-Com: -0.375D-01 0.182D-02-0.166D-01 0.298D-02 0.113D-01 0.148D-01 + Coeff-Com: 0.499D+00 0.492D+00 + Coeff: -0.638D-01 0.412D-01 0.550D-02 0.194D-01-0.281D-01-0.111D-02 + Coeff: 0.157D-01 0.126D-01 0.354D-01-0.214D-01 0.258D+00-0.241D+00 + Coeff: -0.375D-01 0.182D-02-0.166D-01 0.298D-02 0.113D-01 0.148D-01 + Coeff: 0.499D+00 0.492D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.28D-07 MaxDP=3.17D-05 DE=-1.44D-06 OVMax= 5.13D-05 + + Cycle 110 Pass 1 IDiag 3: + E= 89.1509173947816 Delta-E= -0.000000121146 Rises=F Damp=F + DIIS: error= 6.12D-05 at cycle 110 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.08D-05 + ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-07 BMatP= 3.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.654D-02-0.116D-01 0.158D-01-0.104D-01-0.286D-01 0.241D-01 + Coeff-Com: 0.927D-02 0.167D-01 0.237D-01-0.305D-01 0.215D+00-0.219D+00 + Coeff-Com: 0.164D-01-0.218D-01-0.147D-01-0.181D-02 0.140D-01 0.205D-01 + Coeff-Com: -0.597D-01 0.105D+01 + Coeff: -0.654D-02-0.116D-01 0.158D-01-0.104D-01-0.286D-01 0.241D-01 + Coeff: 0.927D-02 0.167D-01 0.237D-01-0.305D-01 0.215D+00-0.219D+00 + Coeff: 0.164D-01-0.218D-01-0.147D-01-0.181D-02 0.140D-01 0.205D-01 + Coeff: -0.597D-01 0.105D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-06 MaxDP=2.25D-04 DE=-1.21D-07 OVMax= 3.39D-04 + + Cycle 111 Pass 1 IDiag 3: + E= 89.1509165600382 Delta-E= -0.000000834743 Rises=F Damp=F + DIIS: error= 6.23D-05 at cycle 111 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.12D-05 + ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 3.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00-0.125D+00 0.128D-01-0.725D-02-0.415D-01 0.286D-01 + Coeff-Com: 0.167D-01 0.767D-02 0.271D-01-0.158D-01 0.212D+00-0.201D+00 + Coeff-Com: -0.238D-01-0.163D-01-0.245D-01 0.838D-02 0.132D-01 0.224D-01 + Coeff-Com: 0.313D+01-0.214D+01 + Coeff: 0.114D+00-0.125D+00 0.128D-01-0.725D-02-0.415D-01 0.286D-01 + Coeff: 0.167D-01 0.767D-02 0.271D-01-0.158D-01 0.212D+00-0.201D+00 + Coeff: -0.238D-01-0.163D-01-0.245D-01 0.838D-02 0.132D-01 0.224D-01 + Coeff: 0.313D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.83D-06 MaxDP=5.15D-04 DE=-8.35D-07 OVMax= 7.83D-04 + + Cycle 112 Pass 1 IDiag 3: + E= 89.1509183624239 Delta-E= 0.000001802386 Rises=F Damp=F + DIIS: error= 5.99D-05 at cycle 112 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.99D-05 + ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-07 BMatP= 3.87D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D+00 0.185D+00 0.360D-01 0.984D-02-0.304D-01 0.138D-01 + Coeff-Com: 0.219D-02 0.170D-01 0.281D-01-0.969D-02 0.201D+00-0.192D+00 + Coeff-Com: -0.315D-02-0.495D-01 0.381D-02 0.555D-02 0.909D-02 0.137D-01 + Coeff-Com: -0.438D+00 0.143D+01 + Coeff: -0.230D+00 0.185D+00 0.360D-01 0.984D-02-0.304D-01 0.138D-01 + Coeff: 0.219D-02 0.170D-01 0.281D-01-0.969D-02 0.201D+00-0.192D+00 + Coeff: -0.315D-02-0.495D-01 0.381D-02 0.555D-02 0.909D-02 0.137D-01 + Coeff: -0.438D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.87D-07 MaxDP=3.88D-05 DE= 1.80D-06 OVMax= 7.03D-05 + + Cycle 113 Pass 1 IDiag 3: + E= 89.1509183091957 Delta-E= -0.000000053228 Rises=F Damp=F + DIIS: error= 6.01D-05 at cycle 113 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.99D-05 + ErrMax= 6.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-07 BMatP= 3.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D+00-0.127D+00-0.355D-02-0.534D-02-0.287D-01 0.145D-01 + Coeff-Com: 0.216D-01 0.107D-01 0.198D-01-0.280D-01 0.207D+00-0.206D+00 + Coeff-Com: -0.143D-01 0.135D-01-0.277D-01 0.363D-03 0.157D-01 0.206D-01 + Coeff-Com: -0.337D+00 0.133D+01 + Coeff: 0.127D+00-0.127D+00-0.355D-02-0.534D-02-0.287D-01 0.145D-01 + Coeff: 0.216D-01 0.107D-01 0.198D-01-0.280D-01 0.207D+00-0.206D+00 + Coeff: -0.143D-01 0.135D-01-0.277D-01 0.363D-03 0.157D-01 0.206D-01 + Coeff: -0.337D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=2.22D-04 DE=-5.32D-08 OVMax= 3.28D-04 + + Cycle 114 Pass 1 IDiag 3: + E= 89.1509174976300 Delta-E= -0.000000811566 Rises=F Damp=F + DIIS: error= 6.11D-05 at cycle 114 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 6.01D-05 + ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-07 BMatP= 3.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.315D+00-0.296D+00-0.212D-01 0.597D-03-0.428D-01 0.136D-01 + Coeff-Com: 0.378D-01-0.893D-03 0.197D-01-0.118D-01 0.197D+00-0.176D+00 + Coeff-Com: -0.489D-01 0.889D-02-0.325D-01 0.913D-02 0.166D-01 0.207D-01 + Coeff-Com: 0.271D+01-0.172D+01 + Coeff: 0.315D+00-0.296D+00-0.212D-01 0.597D-03-0.428D-01 0.136D-01 + Coeff: 0.378D-01-0.893D-03 0.197D-01-0.118D-01 0.197D+00-0.176D+00 + Coeff: -0.489D-01 0.889D-02-0.325D-01 0.913D-02 0.166D-01 0.207D-01 + Coeff: 0.271D+01-0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.55D-06 MaxDP=4.08D-04 DE=-8.12D-07 OVMax= 6.14D-04 + + Cycle 115 Pass 1 IDiag 3: + E= 89.1509189239505 Delta-E= 0.000001426321 Rises=F Damp=F + DIIS: error= 5.94D-05 at cycle 115 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.94D-05 + ErrMax= 5.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 3.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D+00 0.210D+00 0.442D-01 0.123D-01-0.330D-01 0.188D-01 + Coeff-Com: -0.358D-02 0.164D-01 0.279D-01-0.103D-01 0.205D+00-0.197D+00 + Coeff-Com: -0.305D-01-0.808D-02-0.117D-01 0.848D-02 0.625D-02 0.179D-01 + Coeff-Com: -0.554D+00 0.154D+01 + Coeff: -0.263D+00 0.210D+00 0.442D-01 0.123D-01-0.330D-01 0.188D-01 + Coeff: -0.358D-02 0.164D-01 0.279D-01-0.103D-01 0.205D+00-0.197D+00 + Coeff: -0.305D-01-0.808D-02-0.117D-01 0.848D-02 0.625D-02 0.179D-01 + Coeff: -0.554D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.46D-05 DE= 1.43D-06 OVMax= 7.45D-05 + + Cycle 116 Pass 1 IDiag 3: + E= 89.1509188896171 Delta-E= -0.000000034333 Rises=F Damp=F + DIIS: error= 5.95D-05 at cycle 116 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.94D-05 + ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 3.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D+00-0.172D+00-0.110D-01-0.474D-02-0.247D-01 0.371D-02 + Coeff-Com: 0.299D-01 0.757D-02 0.187D-01-0.265D-01 0.198D+00-0.194D+00 + Coeff-Com: -0.476D-02-0.447D-02-0.201D-01-0.225D-02 0.185D-01 0.187D-01 + Coeff-Com: -0.466D+00 0.146D+01 + Coeff: 0.180D+00-0.172D+00-0.110D-01-0.474D-02-0.247D-01 0.371D-02 + Coeff: 0.299D-01 0.757D-02 0.187D-01-0.265D-01 0.198D+00-0.194D+00 + Coeff: -0.476D-02-0.447D-02-0.201D-01-0.225D-02 0.185D-01 0.187D-01 + Coeff: -0.466D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.46D-06 MaxDP=2.23D-04 DE=-3.43D-08 OVMax= 3.28D-04 + + Cycle 117 Pass 1 IDiag 3: + E= 89.1509180951307 Delta-E= -0.000000794486 Rises=F Damp=F + DIIS: error= 6.05D-05 at cycle 117 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.95D-05 + ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-07 BMatP= 3.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D+00-0.280D+00-0.224D-01 0.558D-02-0.387D-01-0.171D-03 + Coeff-Com: 0.450D-01-0.382D-02 0.192D-01-0.120D-01 0.204D+00-0.183D+00 + Coeff-Com: -0.308D-01-0.133D-01-0.205D-01 0.387D-02 0.208D-01 0.178D-01 + Coeff-Com: 0.255D+01-0.156D+01 + Coeff: 0.299D+00-0.280D+00-0.224D-01 0.558D-02-0.387D-01-0.171D-03 + Coeff: 0.450D-01-0.382D-02 0.192D-01-0.120D-01 0.204D+00-0.183D+00 + Coeff: -0.308D-01-0.133D-01-0.205D-01 0.387D-02 0.208D-01 0.178D-01 + Coeff: 0.255D+01-0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.06D-06 MaxDP=3.68D-04 DE=-7.94D-07 OVMax= 5.52D-04 + + Cycle 118 Pass 1 IDiag 3: + E= 89.1509193657103 Delta-E= 0.000001270580 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 118 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-07 BMatP= 3.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00 0.148D+00 0.380D-01 0.969D-02-0.321D-01 0.153D-01 + Coeff-Com: 0.257D-02 0.129D-01 0.272D-01-0.110D-01 0.197D+00-0.185D+00 + Coeff-Com: -0.326D-01-0.927D-02-0.134D-01 0.107D-01 0.680D-02 0.176D-01 + Coeff-Com: -0.650D+00 0.164D+01 + Coeff: -0.193D+00 0.148D+00 0.380D-01 0.969D-02-0.321D-01 0.153D-01 + Coeff: 0.257D-02 0.129D-01 0.272D-01-0.110D-01 0.197D+00-0.185D+00 + Coeff: -0.326D-01-0.927D-02-0.134D-01 0.107D-01 0.680D-02 0.176D-01 + Coeff: -0.650D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.42D-07 MaxDP=3.46D-05 DE= 1.27D-06 OVMax= 6.10D-05 + + Cycle 119 Pass 1 IDiag 3: + E= 89.1509193848769 Delta-E= 0.000000019167 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 119 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-07 BMatP= 3.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D+00-0.184D+00-0.126D-01-0.732D-02-0.294D-01 0.134D-01 + Coeff-Com: 0.279D-01 0.806D-02 0.170D-01-0.263D-01 0.207D+00-0.206D+00 + Coeff-Com: -0.903D-03-0.962D-03-0.239D-01-0.345D-02 0.199D-01 0.194D-01 + Coeff-Com: -0.829D+00 0.182D+01 + Coeff: 0.193D+00-0.184D+00-0.126D-01-0.732D-02-0.294D-01 0.134D-01 + Coeff: 0.279D-01 0.806D-02 0.170D-01-0.263D-01 0.207D+00-0.206D+00 + Coeff: -0.903D-03-0.962D-03-0.239D-01-0.345D-02 0.199D-01 0.194D-01 + Coeff: -0.829D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.10D-04 DE= 1.92D-08 OVMax= 3.14D-04 + + Cycle 120 Pass 1 IDiag 3: + E= 89.1509186352841 Delta-E= -0.000000749593 Rises=F Damp=F + DIIS: error= 5.99D-05 at cycle 120 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.90D-05 + ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 3.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D+00-0.230D+00-0.121D-01 0.659D-03-0.424D-01 0.166D-01 + Coeff-Com: 0.312D-01 0.459D-03 0.205D-01-0.141D-01 0.209D+00-0.190D+00 + Coeff-Com: -0.185D-01-0.241D-01-0.185D-01 0.228D-02 0.201D-01 0.195D-01 + Coeff-Com: 0.242D+01-0.144D+01 + Coeff: 0.239D+00-0.230D+00-0.121D-01 0.659D-03-0.424D-01 0.166D-01 + Coeff: 0.312D-01 0.459D-03 0.205D-01-0.141D-01 0.209D+00-0.190D+00 + Coeff: -0.185D-01-0.241D-01-0.185D-01 0.228D-02 0.201D-01 0.195D-01 + Coeff: 0.242D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=3.08D-04 DE=-7.50D-07 OVMax= 4.56D-04 + + Cycle 121 Pass 1 IDiag 3: + E= 89.1509197016785 Delta-E= 0.000001066394 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 121 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D+00 0.110D+00 0.322D-01 0.642D-02-0.305D-01 0.141D-01 + Coeff-Com: 0.719D-02 0.113D-01 0.261D-01-0.134D-01 0.207D+00-0.198D+00 + Coeff-Com: -0.136D-01-0.205D-01-0.144D-01 0.634D-02 0.996D-02 0.197D-01 + Coeff-Com: -0.710D+00 0.170D+01 + Coeff: -0.149D+00 0.110D+00 0.322D-01 0.642D-02-0.305D-01 0.141D-01 + Coeff: 0.719D-02 0.113D-01 0.261D-01-0.134D-01 0.207D+00-0.198D+00 + Coeff: -0.136D-01-0.205D-01-0.144D-01 0.634D-02 0.996D-02 0.197D-01 + Coeff: -0.710D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.07D-07 MaxDP=2.38D-05 DE= 1.07D-06 OVMax= 3.52D-05 + + Cycle 122 Pass 1 IDiag 3: + E= 89.1509196688339 Delta-E= -0.000000032845 Rises=F Damp=F + DIIS: error= 5.87D-05 at cycle 122 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.87D-05 + ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 3.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.805D-01-0.859D-01 0.107D-02-0.708D-02-0.266D-01 0.145D-01 + Coeff-Com: 0.205D-01 0.940D-02 0.176D-01-0.246D-01 0.205D+00-0.200D+00 + Coeff-Com: -0.801D-02 0.277D-02-0.237D-01 0.307D-03 0.159D-01 0.190D-01 + Coeff-Com: -0.426D+00 0.142D+01 + Coeff: 0.805D-01-0.859D-01 0.107D-02-0.708D-02-0.266D-01 0.145D-01 + Coeff: 0.205D-01 0.940D-02 0.176D-01-0.246D-01 0.205D+00-0.200D+00 + Coeff: -0.801D-02 0.277D-02-0.237D-01 0.307D-03 0.159D-01 0.190D-01 + Coeff: -0.426D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=2.28D-04 DE=-3.28D-08 OVMax= 3.36D-04 + + Cycle 123 Pass 1 IDiag 3: + E= 89.1509188787686 Delta-E= -0.000000790065 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 123 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.87D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.109D+00 0.108D-02-0.601D-03-0.340D-01 0.915D-02 + Coeff-Com: 0.300D-01 0.940D-03 0.204D-01-0.129D-01 0.194D+00-0.177D+00 + Coeff-Com: -0.197D-01-0.181D-01-0.190D-01 0.484D-02 0.163D-01 0.188D-01 + Coeff-Com: 0.242D+01-0.143D+01 + Coeff: 0.105D+00-0.109D+00 0.108D-02-0.601D-03-0.340D-01 0.915D-02 + Coeff: 0.300D-01 0.940D-03 0.204D-01-0.129D-01 0.194D+00-0.177D+00 + Coeff: -0.197D-01-0.181D-01-0.190D-01 0.484D-02 0.163D-01 0.188D-01 + Coeff: 0.242D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.68D-06 MaxDP=3.41D-04 DE=-7.90D-07 OVMax= 5.08D-04 + + Cycle 124 Pass 1 IDiag 3: + E= 89.1509200313185 Delta-E= 0.000001152550 Rises=F Damp=F + DIIS: error= 5.84D-05 at cycle 124 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.84D-05 + ErrMax= 5.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-07 BMatP= 3.56D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.851D-01 0.549D-01 0.239D-01 0.245D-02-0.273D-01 0.138D-01 + Coeff-Com: 0.964D-02 0.103D-01 0.235D-01-0.129D-01 0.193D+00-0.177D+00 + Coeff-Com: -0.338D-01-0.385D-02-0.160D-01 0.716D-02 0.109D-01 0.162D-01 + Coeff-Com: -0.761D+00 0.175D+01 + Coeff: -0.851D-01 0.549D-01 0.239D-01 0.245D-02-0.273D-01 0.138D-01 + Coeff: 0.964D-02 0.103D-01 0.235D-01-0.129D-01 0.193D+00-0.177D+00 + Coeff: -0.338D-01-0.385D-02-0.160D-01 0.716D-02 0.109D-01 0.162D-01 + Coeff: -0.761D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.96D-07 MaxDP=3.27D-05 DE= 1.15D-06 OVMax= 4.97D-05 + + Cycle 125 Pass 1 IDiag 3: + E= 89.1509201240542 Delta-E= 0.000000092736 Rises=F Damp=F + DIIS: error= 5.82D-05 at cycle 125 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.82D-05 + ErrMax= 5.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.220D+00-0.212D+00-0.106D-01-0.915D-02-0.315D-01 0.133D-01 + Coeff-Com: 0.314D-01 0.592D-02 0.148D-01-0.253D-01 0.214D+00-0.209D+00 + Coeff-Com: -0.217D-02 0.108D-02-0.320D-01 0.583D-03 0.197D-01 0.215D-01 + Coeff-Com: -0.257D+01 0.356D+01 + Coeff: 0.220D+00-0.212D+00-0.106D-01-0.915D-02-0.315D-01 0.133D-01 + Coeff: 0.314D-01 0.592D-02 0.148D-01-0.253D-01 0.214D+00-0.209D+00 + Coeff: -0.217D-02 0.108D-02-0.320D-01 0.583D-03 0.197D-01 0.215D-01 + Coeff: -0.257D+01 0.356D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.81D-06 MaxDP=1.87D-04 DE= 9.27D-08 OVMax= 2.72D-04 + + Cycle 126 Pass 1 IDiag 3: + E= 89.1509196233683 Delta-E= -0.000000500686 Rises=F Damp=F + DIIS: error= 5.85D-05 at cycle 126 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.82D-05 + ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-07 BMatP= 3.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D+00-0.131D+00 0.971D-03-0.265D-02-0.349D-01 0.186D-01 + Coeff-Com: 0.229D-01 0.701D-02 0.169D-01-0.195D-01 0.217D+00-0.201D+00 + Coeff-Com: -0.210D-01-0.237D-03-0.294D-01 0.480D-02 0.169D-01 0.202D-01 + Coeff-Com: 0.162D+01-0.630D+00 + Coeff: 0.124D+00-0.131D+00 0.971D-03-0.265D-02-0.349D-01 0.186D-01 + Coeff: 0.229D-01 0.701D-02 0.169D-01-0.195D-01 0.217D+00-0.201D+00 + Coeff: -0.210D-01-0.237D-03-0.294D-01 0.480D-02 0.169D-01 0.202D-01 + Coeff: 0.162D+01-0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=9.21D-05 DE=-5.01D-07 OVMax= 1.47D-04 + + Cycle 127 Pass 1 IDiag 3: + E= 89.1509196780362 Delta-E= 0.000000054668 Rises=F Damp=F + DIIS: error= 5.88D-05 at cycle 127 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.85D-05 + ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 3.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+00 0.121D+00 0.273D-01-0.523D-02-0.144D-01 0.966D-02 + Coeff-Com: 0.282D-02 0.179D-01 0.232D-01-0.251D-01 0.190D+00-0.199D+00 + Coeff-Com: -0.397D-02 0.566D-02-0.133D-01 0.414D-03 0.968D-02 0.154D-01 + Coeff-Com: 0.870D+00 0.121D+00 + Coeff: -0.153D+00 0.121D+00 0.273D-01-0.523D-02-0.144D-01 0.966D-02 + Coeff: 0.282D-02 0.179D-01 0.232D-01-0.251D-01 0.190D+00-0.199D+00 + Coeff: -0.397D-02 0.566D-02-0.133D-01 0.414D-03 0.968D-02 0.154D-01 + Coeff: 0.870D+00 0.121D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=2.40D-04 DE= 5.47D-08 OVMax= 3.45D-04 + + Cycle 128 Pass 1 IDiag 3: + E= 89.1509188400787 Delta-E= -0.000000837957 Rises=F Damp=F + DIIS: error= 5.95D-05 at cycle 128 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.88D-05 + ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 3.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D+00 0.153D+00 0.415D-01 0.177D-02-0.353D-01 0.286D-01 + Coeff-Com: -0.234D-02 0.142D-01 0.228D-01-0.176D-01 0.240D+00-0.232D+00 + Coeff-Com: 0.728D-02-0.279D-01-0.186D-01 0.420D-02 0.118D-01 0.232D-01 + Coeff-Com: 0.187D+01-0.884D+00 + Coeff: -0.201D+00 0.153D+00 0.415D-01 0.177D-02-0.353D-01 0.286D-01 + Coeff: -0.234D-02 0.142D-01 0.228D-01-0.176D-01 0.240D+00-0.232D+00 + Coeff: 0.728D-02-0.279D-01-0.186D-01 0.420D-02 0.118D-01 0.232D-01 + Coeff: 0.187D+01-0.884D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=2.17D-04 DE=-8.38D-07 OVMax= 3.11D-04 + + Cycle 129 Pass 1 IDiag 3: + E= 89.1509196495508 Delta-E= 0.000000809472 Rises=F Damp=F + DIIS: error= 5.90D-05 at cycle 129 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.90D-05 + ErrMax= 5.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 3.55D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-02-0.212D-01 0.799D-02 0.594D-03-0.266D-01 0.551D-02 + Coeff-Com: 0.246D-01 0.651D-02 0.198D-01-0.224D-01 0.235D+00-0.227D+00 + Coeff-Com: 0.154D-02-0.138D-01-0.227D-01-0.101D-02 0.169D-01 0.228D-01 + Coeff-Com: -0.540D+00 0.153D+01 + Coeff: 0.556D-02-0.212D-01 0.799D-02 0.594D-03-0.266D-01 0.551D-02 + Coeff: 0.246D-01 0.651D-02 0.198D-01-0.224D-01 0.235D+00-0.227D+00 + Coeff: 0.154D-02-0.138D-01-0.227D-01-0.101D-02 0.169D-01 0.228D-01 + Coeff: -0.540D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.10D-04 DE= 8.09D-07 OVMax= 1.70D-04 + + Cycle 130 Pass 1 IDiag 3: + E= 89.1509193244819 Delta-E= -0.000000325069 Rises=F Damp=F + DIIS: error= 5.97D-05 at cycle 130 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.90D-05 + ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D+00-0.259D+00-0.330D-01 0.234D-01-0.315D-01-0.376D-01 + Coeff-Com: 0.657D-01-0.138D-01 0.250D-01-0.205D-01 0.242D+00-0.212D+00 + Coeff-Com: -0.153D-01-0.477D-01 0.816D-02-0.102D-01 0.304D-01 0.136D-01 + Coeff-Com: 0.618D+01-0.519D+01 + Coeff: 0.284D+00-0.259D+00-0.330D-01 0.234D-01-0.315D-01-0.376D-01 + Coeff: 0.657D-01-0.138D-01 0.250D-01-0.205D-01 0.242D+00-0.212D+00 + Coeff: -0.153D-01-0.477D-01 0.816D-02-0.102D-01 0.304D-01 0.136D-01 + Coeff: 0.618D+01-0.519D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.47D-06 MaxDP=5.01D-04 DE=-3.25D-07 OVMax= 7.55D-04 + + Cycle 131 Pass 1 IDiag 3: + E= 89.1509206118635 Delta-E= 0.000001287382 Rises=F Damp=F + DIIS: error= 5.68D-05 at cycle 131 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.68D-05 + ErrMax= 5.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-07 BMatP= 3.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D+00 0.136D+00 0.418D-01-0.610D-02-0.425D-01 0.457D-01 + Coeff-Com: -0.889D-02 0.280D-01 0.232D-01-0.144D-01 0.186D+00-0.187D+00 + Coeff-Com: -0.776D-02-0.439D-01 0.526D-02 0.224D-01 0.373D-03 0.965D-02 + Coeff-Com: -0.740D+00 0.173D+01 + Coeff: -0.181D+00 0.136D+00 0.418D-01-0.610D-02-0.425D-01 0.457D-01 + Coeff: -0.889D-02 0.280D-01 0.232D-01-0.144D-01 0.186D+00-0.187D+00 + Coeff: -0.776D-02-0.439D-01 0.526D-02 0.224D-01 0.373D-03 0.965D-02 + Coeff: -0.740D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=1.65D-04 DE= 1.29D-06 OVMax= 2.27D-04 + + Cycle 132 Pass 1 IDiag 3: + E= 89.1509207883746 Delta-E= 0.000000176511 Rises=F Damp=F + DIIS: error= 5.54D-05 at cycle 132 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.54D-05 + ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 3.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D+00-0.187D+00-0.236D-01 0.103D-01-0.334D-01-0.351D-02 + Coeff-Com: 0.448D-01-0.969D-02 0.220D-01-0.222D-01 0.155D+00-0.124D+00 + Coeff-Com: -0.824D-01 0.631D-01-0.385D-01 0.318D-02 0.208D-01 0.117D-01 + Coeff-Com: -0.123D+01 0.222D+01 + Coeff: 0.201D+00-0.187D+00-0.236D-01 0.103D-01-0.334D-01-0.351D-02 + Coeff: 0.448D-01-0.969D-02 0.220D-01-0.222D-01 0.155D+00-0.124D+00 + Coeff: -0.824D-01 0.631D-01-0.385D-01 0.318D-02 0.208D-01 0.117D-01 + Coeff: -0.123D+01 0.222D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=2.97D-04 DE= 1.77D-07 OVMax= 3.37D-04 + + Cycle 133 Pass 1 IDiag 3: + E= 89.1509203009073 Delta-E= -0.000000487467 Rises=F Damp=F + DIIS: error= 5.46D-05 at cycle 133 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.46D-05 + ErrMax= 5.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 3.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-01-0.149D-02 0.142D-01-0.548D-02-0.320D-01 0.251D-01 + Coeff-Com: 0.994D-02 0.111D-01 0.237D-01-0.229D-01 0.177D+00-0.168D+00 + Coeff-Com: -0.381D-01 0.211D-01-0.214D-01 0.105D-01 0.106D-01 0.998D-02 + Coeff-Com: 0.634D+00 0.359D+00 + Coeff: -0.167D-01-0.149D-02 0.142D-01-0.548D-02-0.320D-01 0.251D-01 + Coeff: 0.994D-02 0.111D-01 0.237D-01-0.229D-01 0.177D+00-0.168D+00 + Coeff: -0.381D-01 0.211D-01-0.214D-01 0.105D-01 0.106D-01 0.998D-02 + Coeff: 0.634D+00 0.359D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=2.11D-04 DE=-4.87D-07 OVMax= 3.10D-04 + + Cycle 134 Pass 1 IDiag 3: + E= 89.1509198544527 Delta-E= -0.000000446455 Rises=F Damp=F + DIIS: error= 5.58D-05 at cycle 134 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.46D-05 + ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 3.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D+00 0.193D+00 0.604D-01-0.254D-01-0.379D-01 0.729D-01 + Coeff-Com: -0.448D-01 0.293D-01 0.394D-01-0.252D-01 0.126D+00-0.128D+00 + Coeff-Com: -0.513D-01 0.316D-01-0.155D-01 0.234D-01-0.231D-02 0.275D-02 + Coeff-Com: 0.288D+01-0.188D+01 + Coeff: -0.245D+00 0.193D+00 0.604D-01-0.254D-01-0.379D-01 0.729D-01 + Coeff: -0.448D-01 0.293D-01 0.394D-01-0.252D-01 0.126D+00-0.128D+00 + Coeff: -0.513D-01 0.316D-01-0.155D-01 0.234D-01-0.231D-02 0.275D-02 + Coeff: 0.288D+01-0.188D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.03D-06 MaxDP=3.88D-04 DE=-4.46D-07 OVMax= 5.50D-04 + + Cycle 135 Pass 1 IDiag 3: + E= 89.1509203832493 Delta-E= 0.000000528797 Rises=F Damp=F + DIIS: error= 5.29D-05 at cycle 135 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.29D-05 + ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 3.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.855D-01-0.828D-01-0.622D-02-0.113D-01-0.219D-01 0.785D-02 + Coeff-Com: 0.313D-01 0.396D-02 0.265D-01-0.254D-01 0.154D+00-0.136D+00 + Coeff-Com: -0.957D-01 0.727D-01-0.216D-01 0.168D-01 0.836D-02-0.572D-03 + Coeff-Com: -0.180D+00 0.118D+01 + Coeff: 0.855D-01-0.828D-01-0.622D-02-0.113D-01-0.219D-01 0.785D-02 + Coeff: 0.313D-01 0.396D-02 0.265D-01-0.254D-01 0.154D+00-0.136D+00 + Coeff: -0.957D-01 0.727D-01-0.216D-01 0.168D-01 0.836D-02-0.572D-03 + Coeff: -0.180D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.61D-06 MaxDP=2.31D-04 DE= 5.29D-07 OVMax= 2.18D-04 + + Cycle 136 Pass 1 IDiag 1: + E= 89.1509197403202 Delta-E= -0.000000642929 Rises=F Damp=F + DIIS: error= 5.31D-05 at cycle 136 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.29D-05 + ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-07 BMatP= 3.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.560D-01-0.588D-01-0.353D-03-0.126D-01-0.222D-01 0.129D-01 + Coeff-Com: 0.245D-01 0.643D-02 0.263D-01-0.266D-01 0.163D+00-0.152D+00 + Coeff-Com: -0.781D-01 0.624D-01-0.218D-01 0.134D-01 0.904D-02 0.276D-02 + Coeff-Com: 0.821D+00 0.174D+00 + Coeff: 0.560D-01-0.588D-01-0.353D-03-0.126D-01-0.222D-01 0.129D-01 + Coeff: 0.245D-01 0.643D-02 0.263D-01-0.266D-01 0.163D+00-0.152D+00 + Coeff: -0.781D-01 0.624D-01-0.218D-01 0.134D-01 0.904D-02 0.276D-02 + Coeff: 0.821D+00 0.174D+00 + RMSDP=1.29D-06 MaxDP=9.37D-05 DE=-6.43D-07 OVMax= 2.18D-04 + + Cycle 137 Pass 1 IDiag 3: + E= 89.1509195252847 Delta-E= -0.000000215035 Rises=F Damp=F + DIIS: error= 5.36D-05 at cycle 137 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.31D-05 + ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.157D-01 0.192D-04 0.142D-01-0.174D-01-0.197D-01 0.233D-01 + Coeff-Com: 0.804D-02 0.130D-01 0.267D-01-0.309D-01 0.182D+00-0.183D+00 + Coeff-Com: -0.393D-01 0.410D-01-0.218D-01 0.543D-02 0.943D-02 0.112D-01 + Coeff-Com: 0.811D+00 0.182D+00 + Coeff: -0.157D-01 0.192D-04 0.142D-01-0.174D-01-0.197D-01 0.233D-01 + Coeff: 0.804D-02 0.130D-01 0.267D-01-0.309D-01 0.182D+00-0.183D+00 + Coeff: -0.393D-01 0.410D-01-0.218D-01 0.543D-02 0.943D-02 0.112D-01 + Coeff: 0.811D+00 0.182D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.88D-04 DE=-2.15D-07 OVMax= 2.20D-04 + + Cycle 138 Pass 1 IDiag 3: + E= 89.1509189538938 Delta-E= -0.000000571391 Rises=F Damp=F + DIIS: error= 5.41D-05 at cycle 138 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.36D-05 + ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 3.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-01-0.111D-01 0.283D-01-0.172D-01-0.398D-01 0.623D-01 + Coeff-Com: -0.169D-01 0.129D-01 0.251D-01-0.700D-02 0.218D+00-0.211D+00 + Coeff-Com: -0.722D-01 0.505D-01-0.338D-01 0.222D-01 0.653D-02 0.764D-02 + Coeff-Com: 0.529D+01-0.430D+01 + Coeff: -0.193D-01-0.111D-01 0.283D-01-0.172D-01-0.398D-01 0.623D-01 + Coeff: -0.169D-01 0.129D-01 0.251D-01-0.700D-02 0.218D+00-0.211D+00 + Coeff: -0.722D-01 0.505D-01-0.338D-01 0.222D-01 0.653D-02 0.764D-02 + Coeff: 0.529D+01-0.430D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.18D-06 MaxDP=8.05D-04 DE=-5.71D-07 OVMax= 8.41D-04 + + Cycle 139 Pass 1 IDiag 3: + E= 89.1509212346764 Delta-E= 0.000002280783 Rises=F Damp=F + DIIS: error= 5.22D-05 at cycle 139 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.22D-05 + ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-01 0.246D-01 0.125D-01 0.239D-02-0.251D-01 0.157D-01 + Coeff-Com: 0.808D-02 0.422D-02 0.243D-01-0.617D-02 0.226D+00-0.213D+00 + Coeff-Com: -0.686D-01 0.377D-01-0.191D-01 0.127D-01 0.131D-01 0.189D-02 + Coeff-Com: -0.313D+00 0.131D+01 + Coeff: -0.461D-01 0.246D-01 0.125D-01 0.239D-02-0.251D-01 0.157D-01 + Coeff: 0.808D-02 0.422D-02 0.243D-01-0.617D-02 0.226D+00-0.213D+00 + Coeff: -0.686D-01 0.377D-01-0.191D-01 0.127D-01 0.131D-01 0.189D-02 + Coeff: -0.313D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.07D-07 MaxDP=6.43D-05 DE= 2.28D-06 OVMax= 8.18D-05 + + Cycle 140 Pass 1 IDiag 3: + E= 89.1509212075389 Delta-E= -0.000000027138 Rises=F Damp=F + DIIS: error= 5.28D-05 at cycle 140 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.22D-05 + ErrMax= 5.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-01-0.392D-01 0.116D-01-0.102D-01-0.251D-01 0.203D-01 + Coeff-Com: 0.107D-01 0.124D-01 0.215D-01-0.297D-01 0.198D+00-0.187D+00 + Coeff-Com: -0.287D-01 0.218D-01-0.257D-01 0.821D-02 0.114D-01 0.110D-01 + Coeff-Com: -0.207D-01 0.101D+01 + Coeff: 0.259D-01-0.392D-01 0.116D-01-0.102D-01-0.251D-01 0.203D-01 + Coeff: 0.107D-01 0.124D-01 0.215D-01-0.297D-01 0.198D+00-0.187D+00 + Coeff: -0.287D-01 0.218D-01-0.257D-01 0.821D-02 0.114D-01 0.110D-01 + Coeff: -0.207D-01 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-06 MaxDP=2.04D-04 DE=-2.71D-08 OVMax= 3.25D-04 + + Cycle 141 Pass 1 IDiag 3: + E= 89.1509204827662 Delta-E= -0.000000724773 Rises=F Damp=F + DIIS: error= 5.37D-05 at cycle 141 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.28D-05 + ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 3.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D+00-0.166D+00 0.891D-02-0.853D-02-0.429D-01 0.322D-01 + Coeff-Com: 0.147D-01 0.502D-02 0.286D-01-0.169D-01 0.181D+00-0.163D+00 + Coeff-Com: -0.773D-01 0.417D-01-0.321D-01 0.182D-01 0.940D-02 0.937D-02 + Coeff-Com: 0.334D+01-0.235D+01 + Coeff: 0.161D+00-0.166D+00 0.891D-02-0.853D-02-0.429D-01 0.322D-01 + Coeff: 0.147D-01 0.502D-02 0.286D-01-0.169D-01 0.181D+00-0.163D+00 + Coeff: -0.773D-01 0.417D-01-0.321D-01 0.182D-01 0.940D-02 0.937D-02 + Coeff: 0.334D+01-0.235D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.16D-06 MaxDP=5.08D-04 DE=-7.25D-07 OVMax= 8.22D-04 + + Cycle 142 Pass 1 IDiag 3: + E= 89.1509221939687 Delta-E= 0.000001711202 Rises=F Damp=F + DIIS: error= 5.14D-05 at cycle 142 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.14D-05 + ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-07 BMatP= 3.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.190D+00 0.150D+00 0.304D-01 0.484D-02-0.337D-01 0.219D-01 + Coeff-Com: 0.551D-02 0.113D-01 0.310D-01-0.156D-01 0.180D+00-0.168D+00 + Coeff-Com: -0.316D-01-0.121D-01-0.455D-02 0.189D-01 0.148D-02 0.557D-02 + Coeff-Com: -0.318D+00 0.131D+01 + Coeff: -0.190D+00 0.150D+00 0.304D-01 0.484D-02-0.337D-01 0.219D-01 + Coeff: 0.551D-02 0.113D-01 0.310D-01-0.156D-01 0.180D+00-0.168D+00 + Coeff: -0.316D-01-0.121D-01-0.455D-02 0.189D-01 0.148D-02 0.557D-02 + Coeff: -0.318D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.03D-07 MaxDP=5.79D-05 DE= 1.71D-06 OVMax= 8.58D-05 + + Cycle 143 Pass 1 IDiag 3: + E= 89.1509220107737 Delta-E= -0.000000183195 Rises=F Damp=F + DIIS: error= 5.17D-05 at cycle 143 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.14D-05 + ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 3.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-01-0.790D-01 0.319D-02-0.811D-02-0.269D-01 0.157D-01 + Coeff-Com: 0.189D-01 0.991D-02 0.200D-01-0.273D-01 0.181D+00-0.165D+00 + Coeff-Com: -0.415D-01 0.303D-01-0.314D-01 0.132D-01 0.114D-01 0.981D-02 + Coeff-Com: 0.320D-01 0.961D+00 + Coeff: 0.734D-01-0.790D-01 0.319D-02-0.811D-02-0.269D-01 0.157D-01 + Coeff: 0.189D-01 0.991D-02 0.200D-01-0.273D-01 0.181D+00-0.165D+00 + Coeff: -0.415D-01 0.303D-01-0.314D-01 0.132D-01 0.114D-01 0.981D-02 + Coeff: 0.320D-01 0.961D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.20D-06 MaxDP=1.99D-04 DE=-1.83D-07 OVMax= 3.15D-04 + + Cycle 144 Pass 1 IDiag 3: + E= 89.1509213119107 Delta-E= -0.000000698863 Rises=F Damp=F + DIIS: error= 5.25D-05 at cycle 144 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.17D-05 + ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-07 BMatP= 2.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.274D+00-0.192D-01-0.685D-02-0.432D-01 0.175D-01 + Coeff-Com: 0.401D-01-0.209D-02 0.224D-01-0.176D-01 0.156D+00-0.130D+00 + Coeff-Com: -0.865D-01 0.519D-01-0.408D-01 0.238D-01 0.109D-01 0.802D-02 + Coeff-Com: 0.298D+01-0.199D+01 + Coeff: 0.294D+00-0.274D+00-0.192D-01-0.685D-02-0.432D-01 0.175D-01 + Coeff: 0.401D-01-0.209D-02 0.224D-01-0.176D-01 0.156D+00-0.130D+00 + Coeff: -0.865D-01 0.519D-01-0.408D-01 0.238D-01 0.109D-01 0.802D-02 + Coeff: 0.298D+01-0.199D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.99D-06 MaxDP=4.18D-04 DE=-6.99D-07 OVMax= 6.73D-04 + + Cycle 145 Pass 1 IDiag 3: + E= 89.1509227165088 Delta-E= 0.000001404598 Rises=F Damp=F + DIIS: error= 5.08D-05 at cycle 145 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.08D-05 + ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 3.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D+00 0.135D+00 0.351D-01 0.160D-02-0.358D-01 0.282D-01 + Coeff-Com: -0.155D-03 0.132D-01 0.297D-01-0.158D-01 0.161D+00-0.148D+00 + Coeff-Com: -0.440D-01 0.506D-02-0.140D-01 0.206D-01 0.229D-02 0.704D-02 + Coeff-Com: -0.455D+00 0.145D+01 + Coeff: -0.176D+00 0.135D+00 0.351D-01 0.160D-02-0.358D-01 0.282D-01 + Coeff: -0.155D-03 0.132D-01 0.297D-01-0.158D-01 0.161D+00-0.148D+00 + Coeff: -0.440D-01 0.506D-02-0.140D-01 0.206D-01 0.229D-02 0.704D-02 + Coeff: -0.455D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=2.66D-05 DE= 1.40D-06 OVMax= 4.17D-05 + + Cycle 146 Pass 1 IDiag 3: + E= 89.1509226441458 Delta-E= -0.000000072363 Rises=F Damp=F + DIIS: error= 5.09D-05 at cycle 146 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.08D-05 + ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 2.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D+00-0.119D+00-0.213D-02-0.691D-02-0.279D-01 0.134D-01 + Coeff-Com: 0.224D-01 0.929D-02 0.183D-01-0.275D-01 0.171D+00-0.157D+00 + Coeff-Com: -0.431D-01 0.360D-01-0.345D-01 0.118D-01 0.131D-01 0.111D-01 + Coeff-Com: -0.166D+00 0.116D+01 + Coeff: 0.119D+00-0.119D+00-0.213D-02-0.691D-02-0.279D-01 0.134D-01 + Coeff: 0.224D-01 0.929D-02 0.183D-01-0.275D-01 0.171D+00-0.157D+00 + Coeff: -0.431D-01 0.360D-01-0.345D-01 0.118D-01 0.131D-01 0.111D-01 + Coeff: -0.166D+00 0.116D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-06 MaxDP=2.01D-04 DE=-7.24D-08 OVMax= 3.15D-04 + + Cycle 147 Pass 1 IDiag 3: + E= 89.1509219434529 Delta-E= -0.000000700693 Rises=F Damp=F + DIIS: error= 5.19D-05 at cycle 147 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.09D-05 + ErrMax= 5.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-07 BMatP= 2.89D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D+00-0.288D+00-0.225D-01 0.202D-02-0.485D-01 0.155D-01 + Coeff-Com: 0.421D-01-0.596D-02 0.221D-01-0.169D-01 0.155D+00-0.126D+00 + Coeff-Com: -0.772D-01 0.393D-01-0.367D-01 0.200D-01 0.146D-01 0.851D-02 + Coeff-Com: 0.288D+01-0.189D+01 + Coeff: 0.310D+00-0.288D+00-0.225D-01 0.202D-02-0.485D-01 0.155D-01 + Coeff: 0.421D-01-0.596D-02 0.221D-01-0.169D-01 0.155D+00-0.126D+00 + Coeff: -0.772D-01 0.393D-01-0.367D-01 0.200D-01 0.146D-01 0.851D-02 + Coeff: 0.288D+01-0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.95D-06 MaxDP=4.04D-04 DE=-7.01D-07 OVMax= 6.46D-04 + + Cycle 148 Pass 1 IDiag 3: + E= 89.1509232986564 Delta-E= 0.000001355203 Rises=F Damp=F + DIIS: error= 5.01D-05 at cycle 148 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 5.01D-05 + ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-07 BMatP= 2.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00 0.111D+00 0.324D-01 0.164D-02-0.373D-01 0.259D-01 + Coeff-Com: 0.583D-02 0.106D-01 0.289D-01-0.168D-01 0.155D+00-0.140D+00 + Coeff-Com: -0.552D-01 0.223D-01-0.246D-01 0.254D-01 0.325D-03 0.908D-02 + Coeff-Com: -0.446D+00 0.144D+01 + Coeff: -0.148D+00 0.111D+00 0.324D-01 0.164D-02-0.373D-01 0.259D-01 + Coeff: 0.583D-02 0.106D-01 0.289D-01-0.168D-01 0.155D+00-0.140D+00 + Coeff: -0.552D-01 0.223D-01-0.246D-01 0.254D-01 0.325D-03 0.908D-02 + Coeff: -0.446D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.99D-07 MaxDP=2.91D-05 DE= 1.36D-06 OVMax= 4.62D-05 + + Cycle 149 Pass 1 IDiag 3: + E= 89.1509232068738 Delta-E= -0.000000091783 Rises=F Damp=F + DIIS: error= 5.02D-05 at cycle 149 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.01D-05 + ErrMax= 5.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-07 BMatP= 2.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.940D-01-0.982D-01 0.266D-02-0.650D-02-0.268D-01 0.130D-01 + Coeff-Com: 0.193D-01 0.106D-01 0.192D-01-0.274D-01 0.171D+00-0.155D+00 + Coeff-Com: -0.416D-01 0.290D-01-0.313D-01 0.117D-01 0.127D-01 0.109D-01 + Coeff-Com: -0.101D+00 0.109D+01 + Coeff: 0.940D-01-0.982D-01 0.266D-02-0.650D-02-0.268D-01 0.130D-01 + Coeff: 0.193D-01 0.106D-01 0.192D-01-0.274D-01 0.171D+00-0.155D+00 + Coeff: -0.416D-01 0.290D-01-0.313D-01 0.117D-01 0.127D-01 0.109D-01 + Coeff: -0.101D+00 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.30D-06 MaxDP=2.01D-04 DE=-9.18D-08 OVMax= 3.14D-04 + + Cycle 150 Pass 1 IDiag 3: + E= 89.1509225157788 Delta-E= -0.000000691095 Rises=F Damp=F + DIIS: error= 5.11D-05 at cycle 150 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 5.02D-05 + ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 2.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D+00-0.234D+00-0.100D-01-0.109D-02-0.439D-01 0.155D-01 + Coeff-Com: 0.345D-01-0.222D-02 0.227D-01-0.180D-01 0.162D+00-0.136D+00 + Coeff-Com: -0.651D-01 0.276D-01-0.312D-01 0.177D-01 0.140D-01 0.939D-02 + Coeff-Com: 0.273D+01-0.174D+01 + Coeff: 0.245D+00-0.234D+00-0.100D-01-0.109D-02-0.439D-01 0.155D-01 + Coeff: 0.345D-01-0.222D-02 0.227D-01-0.180D-01 0.162D+00-0.136D+00 + Coeff: -0.651D-01 0.276D-01-0.312D-01 0.177D-01 0.140D-01 0.939D-02 + Coeff: 0.273D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.46D-06 MaxDP=3.68D-04 DE=-6.91D-07 OVMax= 5.87D-04 + + Cycle 151 Pass 1 IDiag 3: + E= 89.1509237418304 Delta-E= 0.000001226052 Rises=F Damp=F + DIIS: error= 4.96D-05 at cycle 151 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.96D-05 + ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 2.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D+00 0.697D-01 0.262D-01 0.132D-02-0.324D-01 0.217D-01 + Coeff-Com: 0.624D-02 0.106D-01 0.277D-01-0.191D-01 0.136D+00-0.115D+00 + Coeff-Com: -0.584D-01 0.219D-01-0.241D-01 0.227D-01 0.264D-02 0.883D-02 + Coeff-Com: -0.524D+00 0.152D+01 + Coeff: -0.100D+00 0.697D-01 0.262D-01 0.132D-02-0.324D-01 0.217D-01 + Coeff: 0.624D-02 0.106D-01 0.277D-01-0.191D-01 0.136D+00-0.115D+00 + Coeff: -0.584D-01 0.219D-01-0.241D-01 0.227D-01 0.264D-02 0.883D-02 + Coeff: -0.524D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-07 MaxDP=1.83D-05 DE= 1.23D-06 OVMax= 3.94D-05 + + Cycle 152 Pass 1 IDiag 3: + E= 89.1509236989014 Delta-E= -0.000000042929 Rises=F Damp=F + DIIS: error= 4.97D-05 at cycle 152 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.96D-05 + ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 2.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D+00-0.107D+00 0.177D-02-0.754D-02-0.290D-01 0.163D-01 + Coeff-Com: 0.193D-01 0.104D-01 0.200D-01-0.283D-01 0.178D+00-0.166D+00 + Coeff-Com: -0.397D-01 0.340D-01-0.342D-01 0.112D-01 0.130D-01 0.122D-01 + Coeff-Com: -0.279D+00 0.127D+01 + Coeff: 0.103D+00-0.107D+00 0.177D-02-0.754D-02-0.290D-01 0.163D-01 + Coeff: 0.193D-01 0.104D-01 0.200D-01-0.283D-01 0.178D+00-0.166D+00 + Coeff: -0.397D-01 0.340D-01-0.342D-01 0.112D-01 0.130D-01 0.122D-01 + Coeff: -0.279D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=1.99D-04 DE=-4.29D-08 OVMax= 3.11D-04 + + Cycle 153 Pass 1 IDiag 3: + E= 89.1509230138045 Delta-E= -0.000000685097 Rises=F Damp=F + DIIS: error= 5.05D-05 at cycle 153 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.97D-05 + ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-07 BMatP= 2.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.225D+00-0.217D+00-0.740D-02-0.168D-02-0.466D-01 0.212D-01 + Coeff-Com: 0.317D-01-0.592D-03 0.232D-01-0.204D-01 0.167D+00-0.145D+00 + Coeff-Com: -0.610D-01 0.302D-01-0.338D-01 0.176D-01 0.144D-01 0.105D-01 + Coeff-Com: 0.266D+01-0.167D+01 + Coeff: 0.225D+00-0.217D+00-0.740D-02-0.168D-02-0.466D-01 0.212D-01 + Coeff: 0.317D-01-0.592D-03 0.232D-01-0.204D-01 0.167D+00-0.145D+00 + Coeff: -0.610D-01 0.302D-01-0.338D-01 0.176D-01 0.144D-01 0.105D-01 + Coeff: 0.266D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.33D-06 MaxDP=3.50D-04 DE=-6.85D-07 OVMax= 5.57D-04 + + Cycle 154 Pass 1 IDiag 3: + E= 89.1509241817466 Delta-E= 0.000001167942 Rises=F Damp=F + DIIS: error= 4.91D-05 at cycle 154 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.91D-05 + ErrMax= 4.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-07 BMatP= 2.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.856D-01 0.563D-01 0.244D-01 0.932D-04-0.361D-01 0.265D-01 + Coeff-Com: 0.743D-02 0.979D-02 0.285D-01-0.198D-01 0.148D+00-0.130D+00 + Coeff-Com: -0.578D-01 0.289D-01-0.292D-01 0.230D-01 0.323D-02 0.102D-01 + Coeff-Com: -0.536D+00 0.153D+01 + Coeff: -0.856D-01 0.563D-01 0.244D-01 0.932D-04-0.361D-01 0.265D-01 + Coeff: 0.743D-02 0.979D-02 0.285D-01-0.198D-01 0.148D+00-0.130D+00 + Coeff: -0.578D-01 0.289D-01-0.292D-01 0.230D-01 0.323D-02 0.102D-01 + Coeff: -0.536D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-07 MaxDP=1.65D-05 DE= 1.17D-06 OVMax= 3.18D-05 + + Cycle 155 Pass 1 IDiag 3: + E= 89.1509241305166 Delta-E= -0.000000051230 Rises=F Damp=F + DIIS: error= 4.92D-05 at cycle 155 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.91D-05 + ErrMax= 4.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 2.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.897D-01-0.949D-01 0.357D-02-0.675D-02-0.280D-01 0.147D-01 + Coeff-Com: 0.191D-01 0.109D-01 0.201D-01-0.286D-01 0.171D+00-0.156D+00 + Coeff-Com: -0.399D-01 0.300D-01-0.325D-01 0.112D-01 0.128D-01 0.120D-01 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.897D-01-0.949D-01 0.357D-02-0.675D-02-0.280D-01 0.147D-01 + Coeff: 0.191D-01 0.109D-01 0.201D-01-0.286D-01 0.171D+00-0.156D+00 + Coeff: -0.399D-01 0.300D-01-0.325D-01 0.112D-01 0.128D-01 0.120D-01 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.00D-04 DE=-5.12D-08 OVMax= 3.12D-04 + + Cycle 156 Pass 1 IDiag 3: + E= 89.1509234494924 Delta-E= -0.000000681024 Rises=F Damp=F + DIIS: error= 5.00D-05 at cycle 156 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.92D-05 + ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D+00-0.171D+00-0.683D-03-0.283D-02-0.438D-01 0.194D-01 + Coeff-Com: 0.302D-01 0.879D-03 0.236D-01-0.215D-01 0.169D+00-0.148D+00 + Coeff-Com: -0.504D-01 0.187D-01-0.284D-01 0.156D-01 0.140D-01 0.108D-01 + Coeff-Com: 0.254D+01-0.154D+01 + Coeff: 0.172D+00-0.171D+00-0.683D-03-0.283D-02-0.438D-01 0.194D-01 + Coeff: 0.302D-01 0.879D-03 0.236D-01-0.215D-01 0.169D+00-0.148D+00 + Coeff: -0.504D-01 0.187D-01-0.284D-01 0.156D-01 0.140D-01 0.108D-01 + Coeff: 0.254D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-06 MaxDP=3.25D-04 DE=-6.81D-07 OVMax= 5.15D-04 + + Cycle 157 Pass 1 IDiag 3: + E= 89.1509245254292 Delta-E= 0.000001075937 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 157 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.184D-01 0.186D-01-0.143D-02-0.336D-01 0.236D-01 + Coeff-Com: 0.108D-01 0.960D-02 0.269D-01-0.210D-01 0.143D+00-0.123D+00 + Coeff-Com: -0.602D-01 0.295D-01-0.293D-01 0.226D-01 0.380D-02 0.103D-01 + Coeff-Com: -0.612D+00 0.160D+01 + Coeff: -0.417D-01 0.184D-01 0.186D-01-0.143D-02-0.336D-01 0.236D-01 + Coeff: 0.108D-01 0.960D-02 0.269D-01-0.210D-01 0.143D+00-0.123D+00 + Coeff: -0.602D-01 0.295D-01-0.293D-01 0.226D-01 0.380D-02 0.103D-01 + Coeff: -0.612D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.71D-07 MaxDP=1.80D-05 DE= 1.08D-06 OVMax= 3.26D-05 + + Cycle 158 Pass 1 IDiag 3: + E= 89.1509245142697 Delta-E= -0.000000011159 Rises=F Damp=F + DIIS: error= 4.87D-05 at cycle 158 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.87D-05 + ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 2.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.829D-01-0.889D-01 0.382D-02-0.840D-02-0.285D-01 0.175D-01 + Coeff-Com: 0.188D-01 0.109D-01 0.201D-01-0.293D-01 0.173D+00-0.161D+00 + Coeff-Com: -0.392D-01 0.364D-01-0.366D-01 0.108D-01 0.130D-01 0.131D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff: 0.829D-01-0.889D-01 0.382D-02-0.840D-02-0.285D-01 0.175D-01 + Coeff: 0.188D-01 0.109D-01 0.201D-01-0.293D-01 0.173D+00-0.161D+00 + Coeff: -0.392D-01 0.364D-01-0.366D-01 0.108D-01 0.130D-01 0.131D-01 + Coeff: -0.495D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=1.97D-04 DE=-1.12D-08 OVMax= 3.05D-04 + + Cycle 159 Pass 1 IDiag 3: + E= 89.1509238459612 Delta-E= -0.000000668309 Rises=F Damp=F + DIIS: error= 4.96D-05 at cycle 159 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.87D-05 + ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.155D+00-0.103D-02-0.273D-02-0.418D-01 0.208D-01 + Coeff-Com: 0.281D-01 0.215D-02 0.236D-01-0.232D-01 0.171D+00-0.150D+00 + Coeff-Com: -0.508D-01 0.223D-01-0.312D-01 0.154D-01 0.140D-01 0.119D-01 + Coeff-Com: 0.247D+01-0.148D+01 + Coeff: 0.154D+00-0.155D+00-0.103D-02-0.273D-02-0.418D-01 0.208D-01 + Coeff: 0.281D-01 0.215D-02 0.236D-01-0.232D-01 0.171D+00-0.150D+00 + Coeff: -0.508D-01 0.223D-01-0.312D-01 0.154D-01 0.140D-01 0.119D-01 + Coeff: 0.247D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-06 MaxDP=3.04D-04 DE=-6.68D-07 OVMax= 4.77D-04 + + Cycle 160 Pass 1 IDiag 3: + E= 89.1509248527227 Delta-E= 0.000001006762 Rises=F Damp=F + DIIS: error= 4.84D-05 at cycle 160 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.84D-05 + ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.462D-01 0.213D-01 0.204D-01-0.218D-02-0.334D-01 0.258D-01 + Coeff-Com: 0.708D-02 0.109D-01 0.281D-01-0.240D-01 0.153D+00-0.134D+00 + Coeff-Com: -0.545D-01 0.293D-01-0.322D-01 0.224D-01 0.490D-02 0.109D-01 + Coeff-Com: -0.626D+00 0.162D+01 + Coeff: -0.462D-01 0.213D-01 0.204D-01-0.218D-02-0.334D-01 0.258D-01 + Coeff: 0.708D-02 0.109D-01 0.281D-01-0.240D-01 0.153D+00-0.134D+00 + Coeff: -0.545D-01 0.293D-01-0.322D-01 0.224D-01 0.490D-02 0.109D-01 + Coeff: -0.626D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.68D-07 MaxDP=1.46D-05 DE= 1.01D-06 OVMax= 2.80D-05 + + Cycle 161 Pass 1 IDiag 3: + E= 89.1509248176299 Delta-E= -0.000000035093 Rises=F Damp=F + DIIS: error= 4.85D-05 at cycle 161 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.84D-05 + ErrMax= 4.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-07 BMatP= 2.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.753D-01-0.823D-01 0.483D-02-0.802D-02-0.272D-01 0.154D-01 + Coeff-Com: 0.191D-01 0.110D-01 0.208D-01-0.292D-01 0.169D+00-0.155D+00 + Coeff-Com: -0.401D-01 0.330D-01-0.340D-01 0.111D-01 0.121D-01 0.129D-01 + Coeff-Com: -0.360D+00 0.135D+01 + Coeff: 0.753D-01-0.823D-01 0.483D-02-0.802D-02-0.272D-01 0.154D-01 + Coeff: 0.191D-01 0.110D-01 0.208D-01-0.292D-01 0.169D+00-0.155D+00 + Coeff: -0.401D-01 0.330D-01-0.340D-01 0.111D-01 0.121D-01 0.129D-01 + Coeff: -0.360D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.36D-06 MaxDP=2.00D-04 DE=-3.51D-08 OVMax= 3.11D-04 + + Cycle 162 Pass 1 IDiag 3: + E= 89.1509241448975 Delta-E= -0.000000672732 Rises=F Damp=F + DIIS: error= 4.93D-05 at cycle 162 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.85D-05 + ErrMax= 4.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D+00-0.127D+00 0.333D-02-0.279D-02-0.409D-01 0.207D-01 + Coeff-Com: 0.252D-01 0.392D-02 0.252D-01-0.252D-01 0.168D+00-0.149D+00 + Coeff-Com: -0.410D-01 0.127D-01-0.270D-01 0.148D-01 0.127D-01 0.119D-01 + Coeff-Com: 0.238D+01-0.139D+01 + Coeff: 0.122D+00-0.127D+00 0.333D-02-0.279D-02-0.409D-01 0.207D-01 + Coeff: 0.252D-01 0.392D-02 0.252D-01-0.252D-01 0.168D+00-0.149D+00 + Coeff: -0.410D-01 0.127D-01-0.270D-01 0.148D-01 0.127D-01 0.119D-01 + Coeff: 0.238D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-06 MaxDP=2.91D-04 DE=-6.73D-07 OVMax= 4.59D-04 + + Cycle 163 Pass 1 IDiag 3: + E= 89.1509251029647 Delta-E= 0.000000958067 Rises=F Damp=F + DIIS: error= 4.82D-05 at cycle 163 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.82D-05 + ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-01-0.831D-02 0.139D-01-0.366D-02-0.305D-01 0.203D-01 + Coeff-Com: 0.138D-01 0.990D-02 0.270D-01-0.243D-01 0.149D+00-0.130D+00 + Coeff-Com: -0.492D-01 0.208D-01-0.268D-01 0.196D-01 0.627D-02 0.103D-01 + Coeff-Com: -0.697D+00 0.169D+01 + Coeff: -0.104D-01-0.831D-02 0.139D-01-0.366D-02-0.305D-01 0.203D-01 + Coeff: 0.138D-01 0.990D-02 0.270D-01-0.243D-01 0.149D+00-0.130D+00 + Coeff: -0.492D-01 0.208D-01-0.268D-01 0.196D-01 0.627D-02 0.103D-01 + Coeff: -0.697D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.30D-07 MaxDP=1.61D-05 DE= 9.58D-07 OVMax= 2.76D-05 + + Cycle 164 Pass 1 IDiag 3: + E= 89.1509251109464 Delta-E= 0.000000007982 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 164 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.81D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-01-0.776D-01 0.704D-02-0.922D-02-0.312D-01 0.221D-01 + Coeff-Com: 0.169D-01 0.112D-01 0.205D-01-0.301D-01 0.174D+00-0.159D+00 + Coeff-Com: -0.519D-01 0.533D-01-0.446D-01 0.130D-01 0.113D-01 0.147D-01 + Coeff-Com: -0.882D+00 0.187D+01 + Coeff: 0.688D-01-0.776D-01 0.704D-02-0.922D-02-0.312D-01 0.221D-01 + Coeff: 0.169D-01 0.112D-01 0.205D-01-0.301D-01 0.174D+00-0.159D+00 + Coeff: -0.519D-01 0.533D-01-0.446D-01 0.130D-01 0.113D-01 0.147D-01 + Coeff: -0.882D+00 0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=1.92D-04 DE= 7.98D-09 OVMax= 2.97D-04 + + Cycle 165 Pass 1 IDiag 3: + E= 89.1509244625458 Delta-E= -0.000000648401 Rises=F Damp=F + DIIS: error= 4.89D-05 at cycle 165 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.81D-05 + ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D+00-0.114D+00 0.661D-02-0.473D-02-0.437D-01 0.280D-01 + Coeff-Com: 0.224D-01 0.403D-02 0.254D-01-0.265D-01 0.172D+00-0.150D+00 + Coeff-Com: -0.602D-01 0.405D-01-0.397D-01 0.176D-01 0.114D-01 0.138D-01 + Coeff-Com: 0.231D+01-0.132D+01 + Coeff: 0.106D+00-0.114D+00 0.661D-02-0.473D-02-0.437D-01 0.280D-01 + Coeff: 0.224D-01 0.403D-02 0.254D-01-0.265D-01 0.172D+00-0.150D+00 + Coeff: -0.602D-01 0.405D-01-0.397D-01 0.176D-01 0.114D-01 0.138D-01 + Coeff: 0.231D+01-0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.23D-06 MaxDP=2.58D-04 DE=-6.48D-07 OVMax= 3.99D-04 + + Cycle 166 Pass 1 IDiag 1: + E= 89.1509253184731 Delta-E= 0.000000855927 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 166 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-01-0.444D-02 0.193D-01-0.529D-02-0.345D-01 0.264D-01 + Coeff-Com: 0.103D-01 0.103D-01 0.266D-01-0.253D-01 0.170D+00-0.154D+00 + Coeff-Com: -0.428D-01 0.214D-01-0.299D-01 0.185D-01 0.660D-02 0.128D-01 + Coeff-Com: -0.740D+00 0.173D+01 + Coeff: -0.180D-01-0.444D-02 0.193D-01-0.529D-02-0.345D-01 0.264D-01 + Coeff: 0.103D-01 0.103D-01 0.266D-01-0.253D-01 0.170D+00-0.154D+00 + Coeff: -0.428D-01 0.214D-01-0.299D-01 0.185D-01 0.660D-02 0.128D-01 + Coeff: -0.740D+00 0.173D+01 + RMSDP=1.76D-07 MaxDP=9.30D-06 DE= 8.56D-07 OVMax= 3.99D-04 + + Cycle 167 Pass 1 IDiag 3: + E= 89.1509252947162 Delta-E= -0.000000023757 Rises=F Damp=F + DIIS: error= 4.80D-05 at cycle 167 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.80D-05 + ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D-01-0.408D-01 0.853D-02-0.761D-02-0.285D-01 0.192D-01 + Coeff-Com: 0.168D-01 0.112D-01 0.215D-01-0.303D-01 0.165D+00-0.148D+00 + Coeff-Com: -0.504D-01 0.457D-01-0.402D-01 0.144D-01 0.966D-02 0.134D-01 + Coeff-Com: -0.138D+00 0.113D+01 + Coeff: 0.287D-01-0.408D-01 0.853D-02-0.761D-02-0.285D-01 0.192D-01 + Coeff: 0.168D-01 0.112D-01 0.215D-01-0.303D-01 0.165D+00-0.148D+00 + Coeff: -0.504D-01 0.457D-01-0.402D-01 0.144D-01 0.966D-02 0.134D-01 + Coeff: -0.138D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=2.00D-04 DE=-2.38D-08 OVMax= 3.16D-04 + + Cycle 168 Pass 1 IDiag 3: + E= 89.1509246335308 Delta-E= -0.000000661185 Rises=F Damp=F + DIIS: error= 4.88D-05 at cycle 168 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.80D-05 + ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-01-0.636D-01 0.632D-02-0.250D-02-0.377D-01 0.185D-01 + Coeff-Com: 0.264D-01 0.489D-02 0.254D-01-0.268D-01 0.164D+00-0.142D+00 + Coeff-Com: -0.569D-01 0.329D-01-0.351D-01 0.193D-01 0.886D-02 0.128D-01 + Coeff-Com: 0.243D+01-0.144D+01 + Coeff: 0.531D-01-0.636D-01 0.632D-02-0.250D-02-0.377D-01 0.185D-01 + Coeff: 0.264D-01 0.489D-02 0.254D-01-0.268D-01 0.164D+00-0.142D+00 + Coeff: -0.569D-01 0.329D-01-0.351D-01 0.193D-01 0.886D-02 0.128D-01 + Coeff: 0.243D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.58D-06 MaxDP=2.95D-04 DE=-6.61D-07 OVMax= 4.72D-04 + + Cycle 169 Pass 1 IDiag 3: + E= 89.1509255957935 Delta-E= 0.000000962263 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 169 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-07 BMatP= 2.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-01-0.584D-02 0.124D-01-0.415D-02-0.325D-01 0.210D-01 + Coeff-Com: 0.176D-01 0.996D-02 0.267D-01-0.261D-01 0.145D+00-0.124D+00 + Coeff-Com: -0.606D-01 0.363D-01-0.350D-01 0.234D-01 0.412D-02 0.115D-01 + Coeff-Com: -0.725D+00 0.172D+01 + Coeff: -0.121D-01-0.584D-02 0.124D-01-0.415D-02-0.325D-01 0.210D-01 + Coeff: 0.176D-01 0.996D-02 0.267D-01-0.261D-01 0.145D+00-0.124D+00 + Coeff: -0.606D-01 0.363D-01-0.350D-01 0.234D-01 0.412D-02 0.115D-01 + Coeff: -0.725D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-07 MaxDP=1.81D-05 DE= 9.62D-07 OVMax= 2.79D-05 + + Cycle 170 Pass 1 IDiag 3: + E= 89.1509256389099 Delta-E= 0.000000043116 Rises=F Damp=F + DIIS: error= 4.76D-05 at cycle 170 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.76D-05 + ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 2.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.757D-01-0.857D-01 0.105D-01-0.976D-02-0.314D-01 0.216D-01 + Coeff-Com: 0.153D-01 0.114D-01 0.203D-01-0.312D-01 0.175D+00-0.158D+00 + Coeff-Com: -0.454D-01 0.430D-01-0.399D-01 0.793D-02 0.139D-01 0.153D-01 + Coeff-Com: -0.174D+01 0.273D+01 + Coeff: 0.757D-01-0.857D-01 0.105D-01-0.976D-02-0.314D-01 0.216D-01 + Coeff: 0.153D-01 0.114D-01 0.203D-01-0.312D-01 0.175D+00-0.158D+00 + Coeff: -0.454D-01 0.430D-01-0.399D-01 0.793D-02 0.139D-01 0.153D-01 + Coeff: -0.174D+01 0.273D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.27D-06 MaxDP=2.06D-04 DE= 4.31D-08 OVMax= 3.21D-04 + + Cycle 171 Pass 1 IDiag 3: + E= 89.1509250679592 Delta-E= -0.000000570951 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 171 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.76D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00-0.116D+00 0.900D-02-0.695D-02-0.438D-01 0.289D-01 + Coeff-Com: 0.227D-01 0.567D-02 0.240D-01-0.317D-01 0.183D+00-0.158D+00 + Coeff-Com: -0.516D-01 0.352D-01-0.427D-01 0.174D-01 0.123D-01 0.151D-01 + Coeff-Com: 0.213D+01-0.114D+01 + Coeff: 0.107D+00-0.116D+00 0.900D-02-0.695D-02-0.438D-01 0.289D-01 + Coeff: 0.227D-01 0.567D-02 0.240D-01-0.317D-01 0.183D+00-0.158D+00 + Coeff: -0.516D-01 0.352D-01-0.427D-01 0.174D-01 0.123D-01 0.151D-01 + Coeff: 0.213D+01-0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=2.06D-04 DE=-5.71D-07 OVMax= 3.33D-04 + + Cycle 172 Pass 1 IDiag 3: + E= 89.1509256464096 Delta-E= 0.000000578450 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 172 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 2.64D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-01 0.399D-03 0.221D-01-0.567D-02-0.411D-01 0.319D-01 + Coeff-Com: 0.121D-01 0.109D-01 0.247D-01-0.329D-01 0.190D+00-0.173D+00 + Coeff-Com: -0.268D-01 0.182D-01-0.370D-01 0.158D-01 0.911D-02 0.167D-01 + Coeff-Com: -0.719D+00 0.171D+01 + Coeff: -0.256D-01 0.399D-03 0.221D-01-0.567D-02-0.411D-01 0.319D-01 + Coeff: 0.121D-01 0.109D-01 0.247D-01-0.329D-01 0.190D+00-0.173D+00 + Coeff: -0.268D-01 0.182D-01-0.370D-01 0.158D-01 0.911D-02 0.167D-01 + Coeff: -0.719D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.12D-06 MaxDP=8.38D-05 DE= 5.78D-07 OVMax= 1.38D-04 + + Cycle 173 Pass 1 IDiag 3: + E= 89.1509254056573 Delta-E= -0.000000240752 Rises=F Damp=F + DIIS: error= 4.82D-05 at cycle 173 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.77D-05 + ErrMax= 4.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.232D+00 0.175D+00 0.528D-01 0.138D-02-0.515D-01 0.538D-01 + Coeff-Com: -0.170D-01 0.221D-01 0.290D-01-0.173D-01 0.162D+00-0.156D+00 + Coeff-Com: -0.309D-01 0.199D-02-0.226D-01 0.218D-01 0.278D-02 0.121D-01 + Coeff-Com: 0.518D+01-0.418D+01 + Coeff: -0.232D+00 0.175D+00 0.528D-01 0.138D-02-0.515D-01 0.538D-01 + Coeff: -0.170D-01 0.221D-01 0.290D-01-0.173D-01 0.162D+00-0.156D+00 + Coeff: -0.309D-01 0.199D-02-0.226D-01 0.218D-01 0.278D-02 0.121D-01 + Coeff: 0.518D+01-0.418D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.95D-06 MaxDP=2.34D-04 DE=-2.41D-07 OVMax= 3.86D-04 + + Cycle 174 Pass 1 IDiag 3: + E= 89.1509259954946 Delta-E= 0.000000589837 Rises=F Damp=F + DIIS: error= 4.66D-05 at cycle 174 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.66D-05 + ErrMax= 4.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-01-0.829D-01-0.677D-02 0.572D-02-0.368D-01 0.145D-01 + Coeff-Com: 0.185D-01 0.128D-01 0.232D-01-0.855D-02 0.718D-01-0.406D-01 + Coeff-Com: -0.125D+00 0.667D-01-0.229D-01 0.209D-01 0.641D-02 0.150D-02 + Coeff-Com: -0.130D+01 0.229D+01 + Coeff: 0.858D-01-0.829D-01-0.677D-02 0.572D-02-0.368D-01 0.145D-01 + Coeff: 0.185D-01 0.128D-01 0.232D-01-0.855D-02 0.718D-01-0.406D-01 + Coeff: -0.125D+00 0.667D-01-0.229D-01 0.209D-01 0.641D-02 0.150D-02 + Coeff: -0.130D+01 0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=1.30D-04 DE= 5.90D-07 OVMax= 2.07D-04 + + Cycle 175 Pass 1 IDiag 3: + E= 89.1509261301262 Delta-E= 0.000000134632 Rises=F Damp=F + DIIS: error= 4.54D-05 at cycle 175 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.54D-05 + ErrMax= 4.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-01-0.213D-01 0.510D-01-0.205D-01-0.377D-01 0.617D-01 + Coeff-Com: -0.292D-01 0.147D-01 0.283D-01-0.103D-02 0.176D+00-0.166D+00 + Coeff-Com: -0.826D-01 0.553D-01-0.383D-01 0.219D-01 0.430D-02 0.974D-02 + Coeff-Com: -0.175D+01 0.274D+01 + Coeff: -0.205D-01-0.213D-01 0.510D-01-0.205D-01-0.377D-01 0.617D-01 + Coeff: -0.292D-01 0.147D-01 0.283D-01-0.103D-02 0.176D+00-0.166D+00 + Coeff: -0.826D-01 0.553D-01-0.383D-01 0.219D-01 0.430D-02 0.974D-02 + Coeff: -0.175D+01 0.274D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.22D-06 MaxDP=2.97D-04 DE= 1.35D-07 OVMax= 4.02D-04 + + Cycle 176 Pass 1 IDiag 3: + E= 89.1509257712814 Delta-E= -0.000000358845 Rises=F Damp=F + DIIS: error= 4.40D-05 at cycle 176 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.40D-05 + ErrMax= 4.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 2.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.749D-02-0.587D-02 0.883D-02-0.150D-03-0.245D-01 0.140D-01 + Coeff-Com: 0.105D-01 0.450D-02 0.272D-01-0.823D-02 0.120D+00-0.971D-01 + Coeff-Com: -0.984D-01 0.612D-01-0.265D-01 0.137D-01 0.108D-01 0.199D-02 + Coeff-Com: 0.355D+00 0.640D+00 + Coeff: -0.749D-02-0.587D-02 0.883D-02-0.150D-03-0.245D-01 0.140D-01 + Coeff: 0.105D-01 0.450D-02 0.272D-01-0.823D-02 0.120D+00-0.971D-01 + Coeff: -0.984D-01 0.612D-01-0.265D-01 0.137D-01 0.108D-01 0.199D-02 + Coeff: 0.355D+00 0.640D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.98D-04 DE=-3.59D-07 OVMax= 3.27D-04 + + Cycle 177 Pass 1 IDiag 3: + E= 89.1509252812439 Delta-E= -0.000000490038 Rises=F Damp=F + DIIS: error= 4.52D-05 at cycle 177 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.40D-05 + ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-07 BMatP= 2.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D+00 0.967D-01-0.858D-02 0.256D-01-0.201D-01-0.165D-01 + Coeff-Com: 0.282D-01-0.720D-02 0.357D-01 0.895D-02 0.273D-01 0.144D-01 + Coeff-Com: -0.162D+00 0.800D-01-0.961D-02 0.798D-02 0.168D-01-0.104D-01 + Coeff-Com: 0.255D+01-0.155D+01 + Coeff: -0.105D+00 0.967D-01-0.858D-02 0.256D-01-0.201D-01-0.165D-01 + Coeff: 0.282D-01-0.720D-02 0.357D-01 0.895D-02 0.273D-01 0.144D-01 + Coeff: -0.162D+00 0.800D-01-0.961D-02 0.798D-02 0.168D-01-0.104D-01 + Coeff: 0.255D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=3.18D-04 DE=-4.90D-07 OVMax= 5.33D-04 + + Cycle 178 Pass 1 IDiag 3: + E= 89.1509259268169 Delta-E= 0.000000645573 Rises=F Damp=F + DIIS: error= 4.33D-05 at cycle 178 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.33D-05 + ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 2.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-01-0.441D-01 0.160D-01-0.220D-01-0.245D-01 0.434D-01 + Coeff-Com: -0.134D-01 0.796D-02 0.410D-01 0.565D-02 0.394D-01-0.221D-01 + Coeff-Com: -0.140D+00 0.798D-01-0.240D-01 0.226D-01 0.794D-02-0.720D-02 + Coeff-Com: -0.571D+00 0.157D+01 + Coeff: 0.353D-01-0.441D-01 0.160D-01-0.220D-01-0.245D-01 0.434D-01 + Coeff: -0.134D-01 0.796D-02 0.410D-01 0.565D-02 0.394D-01-0.221D-01 + Coeff: -0.140D+00 0.798D-01-0.240D-01 0.226D-01 0.794D-02-0.720D-02 + Coeff: -0.571D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=1.88D-04 DE= 6.46D-07 OVMax= 2.07D-04 + + Cycle 179 Pass 1 IDiag 3: + E= 89.1509256997697 Delta-E= -0.000000227047 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 179 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.29D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D-01-0.480D-01 0.164D-02-0.674D-02-0.202D-01 0.173D-01 + Coeff-Com: 0.145D-01-0.685D-03 0.186D-01-0.696D-02 0.134D+00-0.106D+00 + Coeff-Com: -0.907D-01 0.550D-01-0.220D-01 0.102D-01 0.119D-01 0.146D-02 + Coeff-Com: -0.651D-01 0.106D+01 + Coeff: 0.404D-01-0.480D-01 0.164D-02-0.674D-02-0.202D-01 0.173D-01 + Coeff: 0.145D-01-0.685D-03 0.186D-01-0.696D-02 0.134D+00-0.106D+00 + Coeff: -0.907D-01 0.550D-01-0.220D-01 0.102D-01 0.119D-01 0.146D-02 + Coeff: -0.651D-01 0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.07D-04 DE=-2.27D-07 OVMax= 2.78D-04 + + Cycle 180 Pass 1 IDiag 3: + E= 89.1509250885028 Delta-E= -0.000000611267 Rises=F Damp=F + DIIS: error= 4.38D-05 at cycle 180 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.29D-05 + ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 2.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D+00-0.117D+00-0.145D-01 0.165D-01-0.335D-01 0.339D-02 + Coeff-Com: 0.397D-01-0.151D-01 0.172D-01 0.142D-01 0.960D-01-0.606D-01 + Coeff-Com: -0.122D+00 0.483D-01-0.634D-02 0.639D-02 0.194D-01-0.659D-02 + Coeff-Com: 0.301D+01-0.201D+01 + Coeff: 0.116D+00-0.117D+00-0.145D-01 0.165D-01-0.335D-01 0.339D-02 + Coeff: 0.397D-01-0.151D-01 0.172D-01 0.142D-01 0.960D-01-0.606D-01 + Coeff: -0.122D+00 0.483D-01-0.634D-02 0.639D-02 0.194D-01-0.659D-02 + Coeff: 0.301D+01-0.201D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.75D-06 MaxDP=4.22D-04 DE=-6.11D-07 OVMax= 5.99D-04 + + Cycle 181 Pass 1 IDiag 3: + E= 89.1509263479584 Delta-E= 0.000001259456 Rises=F Damp=F + DIIS: error= 4.21D-05 at cycle 181 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.21D-05 + ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.635D-01 0.358D-01 0.296D-01-0.114D-01-0.370D-01 0.520D-01 + Coeff-Com: -0.185D-01 0.388D-02 0.342D-01 0.554D-02 0.128D+00-0.115D+00 + Coeff-Com: -0.106D+00 0.678D-01-0.276D-01 0.245D-01 0.133D-02-0.536D-03 + Coeff-Com: -0.517D+00 0.151D+01 + Coeff: -0.635D-01 0.358D-01 0.296D-01-0.114D-01-0.370D-01 0.520D-01 + Coeff: -0.185D-01 0.388D-02 0.342D-01 0.554D-02 0.128D+00-0.115D+00 + Coeff: -0.106D+00 0.678D-01-0.276D-01 0.245D-01 0.133D-02-0.536D-03 + Coeff: -0.517D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=3.93D-05 DE= 1.26D-06 OVMax= 6.75D-05 + + Cycle 182 Pass 1 IDiag 3: + E= 89.1509264082906 Delta-E= 0.000000060332 Rises=F Damp=F + DIIS: error= 4.20D-05 at cycle 182 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.20D-05 + ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-07 BMatP= 2.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.127D+00-0.859D-02-0.326D-02-0.180D-01-0.110D-02 + Coeff-Com: 0.315D-01 0.825D-03 0.558D-02-0.229D-01 0.164D+00-0.142D+00 + Coeff-Com: -0.386D-01 0.332D-01-0.295D-01 0.101D-01 0.143D-01 0.570D-02 + Coeff-Com: -0.397D+00 0.139D+01 + Coeff: 0.131D+00-0.127D+00-0.859D-02-0.326D-02-0.180D-01-0.110D-02 + Coeff: 0.315D-01 0.825D-03 0.558D-02-0.229D-01 0.164D+00-0.142D+00 + Coeff: -0.386D-01 0.332D-01-0.295D-01 0.101D-01 0.143D-01 0.570D-02 + Coeff: -0.397D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.77D-04 DE= 6.03D-08 OVMax= 2.85D-04 + + Cycle 183 Pass 1 IDiag 3: + E= 89.1509258542137 Delta-E= -0.000000554077 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 183 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.20D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.362D+00-0.337D+00-0.330D-01 0.116D-01-0.423D-01 0.162D-02 + Coeff-Com: 0.533D-01-0.149D-01 0.104D-01-0.627D-02 0.145D+00-0.110D+00 + Coeff-Com: -0.750D-01 0.259D-01-0.214D-01 0.120D-01 0.201D-01-0.340D-03 + Coeff-Com: 0.304D+01-0.204D+01 + Coeff: 0.362D+00-0.337D+00-0.330D-01 0.116D-01-0.423D-01 0.162D-02 + Coeff: 0.533D-01-0.149D-01 0.104D-01-0.627D-02 0.145D+00-0.110D+00 + Coeff: -0.750D-01 0.259D-01-0.214D-01 0.120D-01 0.201D-01-0.340D-03 + Coeff: 0.304D+01-0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.40D-06 MaxDP=3.55D-04 DE=-5.54D-07 OVMax= 5.70D-04 + + Cycle 184 Pass 1 IDiag 3: + E= 89.1509269840981 Delta-E= 0.000001129884 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 184 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.11D-05 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D+00 0.143D+00 0.411D-01-0.599D-02-0.358D-01 0.413D-01 + Coeff-Com: -0.110D-01 0.929D-02 0.245D-01-0.662D-02 0.160D+00-0.144D+00 + Coeff-Com: -0.712D-01 0.430D-01-0.273D-01 0.281D-01-0.162D-02 0.377D-02 + Coeff-Com: -0.431D+00 0.143D+01 + Coeff: -0.186D+00 0.143D+00 0.411D-01-0.599D-02-0.358D-01 0.413D-01 + Coeff: -0.110D-01 0.929D-02 0.245D-01-0.662D-02 0.160D+00-0.144D+00 + Coeff: -0.712D-01 0.430D-01-0.273D-01 0.281D-01-0.162D-02 0.377D-02 + Coeff: -0.431D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=4.19D-05 DE= 1.13D-06 OVMax= 5.35D-05 + + Cycle 185 Pass 1 IDiag 3: + E= 89.1509268883337 Delta-E= -0.000000095764 Rises=F Damp=F + DIIS: error= 4.13D-05 at cycle 185 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.11D-05 + ErrMax= 4.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D+00-0.111D+00-0.506D-02-0.687D-02-0.190D-01 0.627D-02 + Coeff-Com: 0.227D-01 0.107D-02 0.124D-01-0.171D-01 0.151D+00-0.127D+00 + Coeff-Com: -0.632D-01 0.484D-01-0.312D-01 0.134D-01 0.122D-01 0.429D-02 + Coeff-Com: -0.493D-01 0.104D+01 + Coeff: 0.114D+00-0.111D+00-0.506D-02-0.687D-02-0.190D-01 0.627D-02 + Coeff: 0.227D-01 0.107D-02 0.124D-01-0.171D-01 0.151D+00-0.127D+00 + Coeff: -0.632D-01 0.484D-01-0.312D-01 0.134D-01 0.122D-01 0.429D-02 + Coeff: -0.493D-01 0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.87D-04 DE=-9.58D-08 OVMax= 2.70D-04 + + Cycle 186 Pass 1 IDiag 3: + E= 89.1509263095995 Delta-E= -0.000000578734 Rises=F Damp=F + DIIS: error= 4.22D-05 at cycle 186 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.13D-05 + ErrMax= 4.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.283D+00-0.338D-01 0.252D-02-0.347D-01-0.772D-03 + Coeff-Com: 0.506D-01-0.129D-01 0.130D-01-0.625D-02 0.126D+00-0.919D-01 + Coeff-Com: -0.857D-01 0.420D-01-0.252D-01 0.152D-01 0.162D-01 0.559D-03 + Coeff-Com: 0.281D+01-0.181D+01 + Coeff: 0.313D+00-0.283D+00-0.338D-01 0.252D-02-0.347D-01-0.772D-03 + Coeff: 0.506D-01-0.129D-01 0.130D-01-0.625D-02 0.126D+00-0.919D-01 + Coeff: -0.857D-01 0.420D-01-0.252D-01 0.152D-01 0.162D-01 0.559D-03 + Coeff: 0.281D+01-0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.12D-06 MaxDP=3.44D-04 DE=-5.79D-07 OVMax= 5.32D-04 + + Cycle 187 Pass 1 IDiag 3: + E= 89.1509273794172 Delta-E= 0.000001069818 Rises=F Damp=F + DIIS: error= 4.06D-05 at cycle 187 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.06D-05 + ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 2.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.870D-01 0.311D-01-0.140D-02-0.342D-01 0.337D-01 + Coeff-Com: -0.496D-02 0.642D-02 0.227D-01-0.708D-02 0.143D+00-0.122D+00 + Coeff-Com: -0.823D-01 0.527D-01-0.306D-01 0.260D-01 0.964D-03 0.400D-02 + Coeff-Com: -0.509D+00 0.150D+01 + Coeff: -0.120D+00 0.870D-01 0.311D-01-0.140D-02-0.342D-01 0.337D-01 + Coeff: -0.496D-02 0.642D-02 0.227D-01-0.708D-02 0.143D+00-0.122D+00 + Coeff: -0.823D-01 0.527D-01-0.306D-01 0.260D-01 0.964D-03 0.400D-02 + Coeff: -0.509D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=1.86D-05 DE= 1.07D-06 OVMax= 3.49D-05 + + Cycle 188 Pass 1 IDiag 3: + E= 89.1509273496949 Delta-E= -0.000000029722 Rises=F Damp=F + DIIS: error= 4.07D-05 at cycle 188 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.06D-05 + ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 2.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+00-0.126D+00-0.466D-02-0.958D-02-0.209D-01 0.976D-02 + Coeff-Com: 0.224D-01 0.336D-02 0.104D-01-0.196D-01 0.147D+00-0.129D+00 + Coeff-Com: -0.480D-01 0.422D-01-0.325D-01 0.129D-01 0.124D-01 0.606D-02 + Coeff-Com: -0.260D+00 0.125D+01 + Coeff: 0.130D+00-0.126D+00-0.466D-02-0.958D-02-0.209D-01 0.976D-02 + Coeff: 0.224D-01 0.336D-02 0.104D-01-0.196D-01 0.147D+00-0.129D+00 + Coeff: -0.480D-01 0.422D-01-0.325D-01 0.129D-01 0.124D-01 0.606D-02 + Coeff: -0.260D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.87D-04 DE=-2.97D-08 OVMax= 2.66D-04 + + Cycle 189 Pass 1 IDiag 3: + E= 89.1509267751708 Delta-E= -0.000000574524 Rises=F Damp=F + DIIS: error= 4.16D-05 at cycle 189 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.07D-05 + ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.273D+00-0.216D-01 0.173D-03-0.415D-01 0.152D-01 + Coeff-Com: 0.361D-01-0.831D-02 0.142D-01-0.101D-01 0.132D+00-0.104D+00 + Coeff-Com: -0.673D-01 0.328D-01-0.279D-01 0.167D-01 0.149D-01 0.347D-02 + Coeff-Com: 0.275D+01-0.176D+01 + Coeff: 0.294D+00-0.273D+00-0.216D-01 0.173D-03-0.415D-01 0.152D-01 + Coeff: 0.361D-01-0.831D-02 0.142D-01-0.101D-01 0.132D+00-0.104D+00 + Coeff: -0.673D-01 0.328D-01-0.279D-01 0.167D-01 0.149D-01 0.347D-02 + Coeff: 0.275D+01-0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.07D-06 MaxDP=3.35D-04 DE=-5.75D-07 OVMax= 5.08D-04 + + Cycle 190 Pass 1 IDiag 3: + E= 89.1509278063222 Delta-E= 0.000001031151 Rises=F Damp=F + DIIS: error= 4.01D-05 at cycle 190 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 4.01D-05 + ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D+00 0.777D-01 0.301D-01-0.383D-02-0.358D-01 0.350D-01 + Coeff-Com: -0.230D-02 0.805D-02 0.209D-01-0.948D-02 0.143D+00-0.128D+00 + Coeff-Com: -0.553D-01 0.290D-01-0.240D-01 0.225D-01 0.306D-02 0.496D-02 + Coeff-Com: -0.496D+00 0.149D+01 + Coeff: -0.110D+00 0.777D-01 0.301D-01-0.383D-02-0.358D-01 0.350D-01 + Coeff: -0.230D-02 0.805D-02 0.209D-01-0.948D-02 0.143D+00-0.128D+00 + Coeff: -0.553D-01 0.290D-01-0.240D-01 0.225D-01 0.306D-02 0.496D-02 + Coeff: -0.496D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=2.17D-05 DE= 1.03D-06 OVMax= 2.89D-05 + + Cycle 191 Pass 1 IDiag 3: + E= 89.1509277501700 Delta-E= -0.000000056152 Rises=F Damp=F + DIIS: error= 4.02D-05 at cycle 191 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.01D-05 + ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-01-0.963D-01-0.493D-03-0.892D-02-0.207D-01 0.104D-01 + Coeff-Com: 0.195D-01 0.391D-02 0.127D-01-0.199D-01 0.147D+00-0.125D+00 + Coeff-Com: -0.599D-01 0.512D-01-0.361D-01 0.159D-01 0.105D-01 0.608D-02 + Coeff-Com: -0.126D+00 0.112D+01 + Coeff: 0.962D-01-0.963D-01-0.493D-03-0.892D-02-0.207D-01 0.104D-01 + Coeff: 0.195D-01 0.391D-02 0.127D-01-0.199D-01 0.147D+00-0.125D+00 + Coeff: -0.599D-01 0.512D-01-0.361D-01 0.159D-01 0.105D-01 0.608D-02 + Coeff: -0.126D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.98D-06 MaxDP=1.86D-04 DE=-5.62D-08 OVMax= 2.68D-04 + + Cycle 192 Pass 1 IDiag 3: + E= 89.1509271802015 Delta-E= -0.000000569969 Rises=F Damp=F + DIIS: error= 4.11D-05 at cycle 192 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 4.02D-05 + ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 2.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D+00-0.195D+00-0.131D-01-0.995D-03-0.397D-01 0.149D-01 + Coeff-Com: 0.333D-01-0.632D-02 0.168D-01-0.127D-01 0.130D+00-0.998D-01 + Coeff-Com: -0.751D-01 0.420D-01-0.322D-01 0.194D-01 0.125D-01 0.394D-02 + Coeff-Com: 0.265D+01-0.165D+01 + Coeff: 0.207D+00-0.195D+00-0.131D-01-0.995D-03-0.397D-01 0.149D-01 + Coeff: 0.333D-01-0.632D-02 0.168D-01-0.127D-01 0.130D+00-0.998D-01 + Coeff: -0.751D-01 0.420D-01-0.322D-01 0.194D-01 0.125D-01 0.394D-02 + Coeff: 0.265D+01-0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-06 MaxDP=3.13D-04 DE=-5.70D-07 OVMax= 4.76D-04 + + Cycle 193 Pass 1 IDiag 3: + E= 89.1509281417975 Delta-E= 0.000000961596 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 193 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.98D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 2.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-01 0.321D-01 0.225D-01-0.594D-02-0.324D-01 0.317D-01 + Coeff-Com: 0.633D-03 0.838D-02 0.209D-01-0.128D-01 0.137D+00-0.117D+00 + Coeff-Com: -0.650D-01 0.390D-01-0.290D-01 0.233D-01 0.440D-02 0.412D-02 + Coeff-Com: -0.562D+00 0.156D+01 + Coeff: -0.562D-01 0.321D-01 0.225D-01-0.594D-02-0.324D-01 0.317D-01 + Coeff: 0.633D-03 0.838D-02 0.209D-01-0.128D-01 0.137D+00-0.117D+00 + Coeff: -0.650D-01 0.390D-01-0.290D-01 0.233D-01 0.440D-02 0.412D-02 + Coeff: -0.562D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.38D-05 DE= 9.62D-07 OVMax= 2.23D-05 + + Cycle 194 Pass 1 IDiag 3: + E= 89.1509281221088 Delta-E= -0.000000019689 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 194 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.98D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.991D-01-0.991D-01-0.122D-02-0.658D-02-0.226D-01 0.992D-02 + Coeff-Com: 0.208D-01 0.466D-02 0.126D-01-0.213D-01 0.143D+00-0.125D+00 + Coeff-Com: -0.569D-01 0.534D-01-0.379D-01 0.156D-01 0.101D-01 0.760D-02 + Coeff-Com: -0.326D+00 0.132D+01 + Coeff: 0.991D-01-0.991D-01-0.122D-02-0.658D-02-0.226D-01 0.992D-02 + Coeff: 0.208D-01 0.466D-02 0.126D-01-0.213D-01 0.143D+00-0.125D+00 + Coeff: -0.569D-01 0.534D-01-0.379D-01 0.156D-01 0.101D-01 0.760D-02 + Coeff: -0.326D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.03D-06 MaxDP=1.85D-04 DE=-1.97D-08 OVMax= 2.63D-04 + + Cycle 195 Pass 1 IDiag 3: + E= 89.1509275576473 Delta-E= -0.000000564462 Rises=F Damp=F + DIIS: error= 4.07D-05 at cycle 195 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.98D-05 + ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 2.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D+00-0.196D+00-0.114D-01 0.350D-03-0.400D-01 0.172D-01 + Coeff-Com: 0.297D-01-0.423D-02 0.166D-01-0.146D-01 0.129D+00-0.101D+00 + Coeff-Com: -0.790D-01 0.544D-01-0.396D-01 0.219D-01 0.107D-01 0.604D-02 + Coeff-Com: 0.258D+01-0.159D+01 + Coeff: 0.206D+00-0.196D+00-0.114D-01 0.350D-03-0.400D-01 0.172D-01 + Coeff: 0.297D-01-0.423D-02 0.166D-01-0.146D-01 0.129D+00-0.101D+00 + Coeff: -0.790D-01 0.544D-01-0.396D-01 0.219D-01 0.107D-01 0.604D-02 + Coeff: 0.258D+01-0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.64D-06 MaxDP=3.01D-04 DE=-5.64D-07 OVMax= 4.47D-04 + + Cycle 196 Pass 1 IDiag 1: + E= 89.1509284713156 Delta-E= 0.000000913668 Rises=F Damp=F + DIIS: error= 3.94D-05 at cycle 196 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.94D-05 + ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-01 0.325D-01 0.230D-01-0.277D-02-0.331D-01 0.284D-01 + Coeff-Com: 0.192D-02 0.825D-02 0.206D-01-0.137D-01 0.139D+00-0.122D+00 + Coeff-Com: -0.594D-01 0.369D-01-0.292D-01 0.223D-01 0.402D-02 0.626D-02 + Coeff-Com: -0.579D+00 0.157D+01 + Coeff: -0.572D-01 0.325D-01 0.230D-01-0.277D-02-0.331D-01 0.284D-01 + Coeff: 0.192D-02 0.825D-02 0.206D-01-0.137D-01 0.139D+00-0.122D+00 + Coeff: -0.594D-01 0.369D-01-0.292D-01 0.223D-01 0.402D-02 0.626D-02 + Coeff: -0.579D+00 0.157D+01 + RMSDP=2.19D-07 MaxDP=1.11D-05 DE= 9.14D-07 OVMax= 4.47D-04 + + Cycle 197 Pass 1 IDiag 3: + E= 89.1509284431677 Delta-E= -0.000000028148 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 197 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.94D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-07 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.803D-01-0.830D-01 0.191D-02-0.693D-02-0.222D-01 0.106D-01 + Coeff-Com: 0.183D-01 0.606D-02 0.150D-01-0.222D-01 0.142D+00-0.124D+00 + Coeff-Com: -0.588D-01 0.541D-01-0.377D-01 0.161D-01 0.946D-02 0.776D-02 + Coeff-Com: -0.272D+00 0.127D+01 + Coeff: 0.803D-01-0.830D-01 0.191D-02-0.693D-02-0.222D-01 0.106D-01 + Coeff: 0.183D-01 0.606D-02 0.150D-01-0.222D-01 0.142D+00-0.124D+00 + Coeff: -0.588D-01 0.541D-01-0.377D-01 0.161D-01 0.946D-02 0.776D-02 + Coeff: -0.272D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.85D-04 DE=-2.81D-08 OVMax= 2.68D-04 + + Cycle 198 Pass 1 IDiag 3: + E= 89.1509278801468 Delta-E= -0.000000563021 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 198 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.95D-05 + ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+00-0.130D+00-0.108D-03-0.678D-03-0.382D-01 0.168D-01 + Coeff-Com: 0.246D-01-0.988D-03 0.190D-01-0.154D-01 0.134D+00-0.112D+00 + Coeff-Com: -0.668D-01 0.421D-01-0.332D-01 0.192D-01 0.107D-01 0.638D-02 + Coeff-Com: 0.249D+01-0.149D+01 + Coeff: 0.130D+00-0.130D+00-0.108D-03-0.678D-03-0.382D-01 0.168D-01 + Coeff: 0.246D-01-0.988D-03 0.190D-01-0.154D-01 0.134D+00-0.112D+00 + Coeff: -0.668D-01 0.421D-01-0.332D-01 0.192D-01 0.107D-01 0.638D-02 + Coeff: 0.249D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=2.80D-04 DE=-5.63D-07 OVMax= 4.24D-04 + + Cycle 199 Pass 1 IDiag 3: + E= 89.1509287355684 Delta-E= 0.000000855422 Rises=F Damp=F + DIIS: error= 3.91D-05 at cycle 199 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.91D-05 + ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-01 0.449D-02 0.188D-01-0.209D-02-0.324D-01 0.245D-01 + Coeff-Com: 0.538D-02 0.813D-02 0.211D-01-0.154D-01 0.136D+00-0.119D+00 + Coeff-Com: -0.676D-01 0.469D-01-0.319D-01 0.226D-01 0.432D-02 0.605D-02 + Coeff-Com: -0.641D+00 0.164D+01 + Coeff: -0.245D-01 0.449D-02 0.188D-01-0.209D-02-0.324D-01 0.245D-01 + Coeff: 0.538D-02 0.813D-02 0.211D-01-0.154D-01 0.136D+00-0.119D+00 + Coeff: -0.676D-01 0.469D-01-0.319D-01 0.226D-01 0.432D-02 0.605D-02 + Coeff: -0.641D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=1.43D-05 DE= 8.55D-07 OVMax= 2.24D-05 + + Cycle 200 Pass 1 IDiag 3: + E= 89.1509287312829 Delta-E= -0.000000004286 Rises=F Damp=F + DIIS: error= 3.91D-05 at cycle 200 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.91D-05 + ErrMax= 3.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.952D-01-0.959D-01 0.563D-03-0.892D-02-0.223D-01 0.113D-01 + Coeff-Com: 0.198D-01 0.608D-02 0.142D-01-0.235D-01 0.139D+00-0.121D+00 + Coeff-Com: -0.562D-01 0.533D-01-0.390D-01 0.154D-01 0.990D-02 0.865D-02 + Coeff-Com: -0.618D+00 0.161D+01 + Coeff: 0.952D-01-0.959D-01 0.563D-03-0.892D-02-0.223D-01 0.113D-01 + Coeff: 0.198D-01 0.608D-02 0.142D-01-0.235D-01 0.139D+00-0.121D+00 + Coeff: -0.562D-01 0.533D-01-0.390D-01 0.154D-01 0.990D-02 0.865D-02 + Coeff: -0.618D+00 0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.05D-06 MaxDP=1.83D-04 DE=-4.29D-09 OVMax= 2.68D-04 + + Cycle 201 Pass 1 IDiag 3: + E= 89.1509281775161 Delta-E= -0.000000553767 Rises=F Damp=F + DIIS: error= 4.00D-05 at cycle 201 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.91D-05 + ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D+00-0.162D+00-0.432D-02-0.292D-02-0.367D-01 0.174D-01 + Coeff-Com: 0.252D-01-0.265D-04 0.170D-01-0.166D-01 0.130D+00-0.108D+00 + Coeff-Com: -0.693D-01 0.491D-01-0.375D-01 0.198D-01 0.104D-01 0.736D-02 + Coeff-Com: 0.241D+01-0.142D+01 + Coeff: 0.167D+00-0.162D+00-0.432D-02-0.292D-02-0.367D-01 0.174D-01 + Coeff: 0.252D-01-0.265D-04 0.170D-01-0.166D-01 0.130D+00-0.108D+00 + Coeff: -0.693D-01 0.491D-01-0.375D-01 0.198D-01 0.104D-01 0.736D-02 + Coeff: 0.241D+01-0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-06 MaxDP=2.64D-04 DE=-5.54D-07 OVMax= 3.86D-04 + + Cycle 202 Pass 1 IDiag 3: + E= 89.1509289728792 Delta-E= 0.000000795363 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 202 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.88D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 2.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.332D-01 0.128D-01 0.192D-01-0.436D-02-0.295D-01 0.225D-01 + Coeff-Com: 0.662D-02 0.847D-02 0.209D-01-0.175D-01 0.136D+00-0.118D+00 + Coeff-Com: -0.601D-01 0.401D-01-0.310D-01 0.209D-01 0.489D-02 0.765D-02 + Coeff-Com: -0.662D+00 0.166D+01 + Coeff: -0.332D-01 0.128D-01 0.192D-01-0.436D-02-0.295D-01 0.225D-01 + Coeff: 0.662D-02 0.847D-02 0.209D-01-0.175D-01 0.136D+00-0.118D+00 + Coeff: -0.601D-01 0.401D-01-0.310D-01 0.209D-01 0.489D-02 0.765D-02 + Coeff: -0.662D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=8.69D-06 DE= 7.95D-07 OVMax= 1.44D-05 + + Cycle 203 Pass 1 IDiag 3: + E= 89.1509289478427 Delta-E= -0.000000025037 Rises=F Damp=F + DIIS: error= 3.89D-05 at cycle 203 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.88D-05 + ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 2.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.611D-01-0.664D-01 0.524D-02-0.863D-02-0.228D-01 0.135D-01 + Coeff-Com: 0.160D-01 0.736D-02 0.162D-01-0.235D-01 0.140D+00-0.121D+00 + Coeff-Com: -0.618D-01 0.574D-01-0.405D-01 0.178D-01 0.790D-02 0.853D-02 + Coeff-Com: -0.230D+00 0.122D+01 + Coeff: 0.611D-01-0.664D-01 0.524D-02-0.863D-02-0.228D-01 0.135D-01 + Coeff: 0.160D-01 0.736D-02 0.162D-01-0.235D-01 0.140D+00-0.121D+00 + Coeff: -0.618D-01 0.574D-01-0.405D-01 0.178D-01 0.790D-02 0.853D-02 + Coeff: -0.230D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=1.83D-04 DE=-2.50D-08 OVMax= 2.67D-04 + + Cycle 204 Pass 1 IDiag 3: + E= 89.1509283911082 Delta-E= -0.000000556734 Rises=F Damp=F + DIIS: error= 3.98D-05 at cycle 204 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.89D-05 + ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 2.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.937D-01-0.976D-01 0.528D-02-0.492D-02-0.354D-01 0.196D-01 + Coeff-Com: 0.195D-01 0.276D-02 0.198D-01-0.187D-01 0.136D+00-0.112D+00 + Coeff-Com: -0.729D-01 0.539D-01-0.394D-01 0.220D-01 0.749D-02 0.806D-02 + Coeff-Com: 0.238D+01-0.139D+01 + Coeff: 0.937D-01-0.976D-01 0.528D-02-0.492D-02-0.354D-01 0.196D-01 + Coeff: 0.195D-01 0.276D-02 0.198D-01-0.187D-01 0.136D+00-0.112D+00 + Coeff: -0.729D-01 0.539D-01-0.394D-01 0.220D-01 0.749D-02 0.806D-02 + Coeff: 0.238D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.08D-06 MaxDP=2.57D-04 DE=-5.57D-07 OVMax= 3.88D-04 + + Cycle 205 Pass 1 IDiag 3: + E= 89.1509291734428 Delta-E= 0.000000782335 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 205 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.87D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-03-0.151D-01 0.149D-01-0.532D-02-0.276D-01 0.188D-01 + Coeff-Com: 0.102D-01 0.792D-02 0.207D-01-0.181D-01 0.131D+00-0.111D+00 + Coeff-Com: -0.722D-01 0.531D-01-0.348D-01 0.217D-01 0.539D-02 0.653D-02 + Coeff-Com: -0.717D+00 0.171D+01 + Coeff: -0.159D-03-0.151D-01 0.149D-01-0.532D-02-0.276D-01 0.188D-01 + Coeff: 0.102D-01 0.792D-02 0.207D-01-0.181D-01 0.131D+00-0.111D+00 + Coeff: -0.722D-01 0.531D-01-0.348D-01 0.217D-01 0.539D-02 0.653D-02 + Coeff: -0.717D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.21D-05 DE= 7.82D-07 OVMax= 1.84D-05 + + Cycle 206 Pass 1 IDiag 3: + E= 89.1509291870243 Delta-E= 0.000000013581 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 206 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.836D-01 0.239D-02-0.926D-02-0.252D-01 0.162D-01 + Coeff-Com: 0.177D-01 0.761D-02 0.148D-01-0.255D-01 0.138D+00-0.120D+00 + Coeff-Com: -0.580D-01 0.593D-01-0.437D-01 0.169D-01 0.810D-02 0.103D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff: 0.806D-01-0.836D-01 0.239D-02-0.926D-02-0.252D-01 0.162D-01 + Coeff: 0.177D-01 0.761D-02 0.148D-01-0.255D-01 0.138D+00-0.120D+00 + Coeff: -0.580D-01 0.593D-01-0.437D-01 0.169D-01 0.810D-02 0.103D-01 + Coeff: -0.114D+01 0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-06 MaxDP=1.77D-04 DE= 1.36D-08 OVMax= 2.77D-04 + + Cycle 207 Pass 1 IDiag 3: + E= 89.1509286563914 Delta-E= -0.000000530633 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 207 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D+00-0.130D+00 0.195D-02-0.576D-02-0.367D-01 0.220D-01 + Coeff-Com: 0.212D-01 0.236D-02 0.173D-01-0.198D-01 0.136D+00-0.113D+00 + Coeff-Com: -0.700D-01 0.563D-01-0.446D-01 0.231D-01 0.793D-02 0.922D-02 + Coeff-Com: 0.229D+01-0.130D+01 + Coeff: 0.129D+00-0.130D+00 0.195D-02-0.576D-02-0.367D-01 0.220D-01 + Coeff: 0.212D-01 0.236D-02 0.173D-01-0.198D-01 0.136D+00-0.113D+00 + Coeff: -0.700D-01 0.563D-01-0.446D-01 0.231D-01 0.793D-02 0.922D-02 + Coeff: 0.229D+01-0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.76D-06 MaxDP=2.30D-04 DE=-5.31D-07 OVMax= 3.14D-04 + + Cycle 208 Pass 1 IDiag 3: + E= 89.1509293354775 Delta-E= 0.000000679086 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 208 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.86D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-01 0.242D-02 0.195D-01-0.410D-02-0.336D-01 0.237D-01 + Coeff-Com: 0.989D-02 0.716D-02 0.197D-01-0.201D-01 0.140D+00-0.123D+00 + Coeff-Com: -0.582D-01 0.465D-01-0.379D-01 0.215D-01 0.492D-02 0.979D-02 + Coeff-Com: -0.735D+00 0.173D+01 + Coeff: -0.221D-01 0.242D-02 0.195D-01-0.410D-02-0.336D-01 0.237D-01 + Coeff: 0.989D-02 0.716D-02 0.197D-01-0.201D-01 0.140D+00-0.123D+00 + Coeff: -0.582D-01 0.465D-01-0.379D-01 0.215D-01 0.492D-02 0.979D-02 + Coeff: -0.735D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.77D-07 MaxDP=2.04D-05 DE= 6.79D-07 OVMax= 3.46D-05 + + Cycle 209 Pass 1 IDiag 3: + E= 89.1509292847759 Delta-E= -0.000000050702 Rises=F Damp=F + DIIS: error= 3.87D-05 at cycle 209 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.86D-05 + ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.290D-01 0.202D-01-0.588D-02-0.256D-01 0.196D-01 + Coeff-Com: 0.656D-02 0.104D-01 0.184D-01-0.215D-01 0.140D+00-0.126D+00 + Coeff-Com: -0.551D-01 0.489D-01-0.362D-01 0.188D-01 0.485D-02 0.909D-02 + Coeff-Com: 0.148D+01-0.482D+00 + Coeff: -0.502D-01 0.290D-01 0.202D-01-0.588D-02-0.256D-01 0.196D-01 + Coeff: 0.656D-02 0.104D-01 0.184D-01-0.215D-01 0.140D+00-0.126D+00 + Coeff: -0.551D-01 0.489D-01-0.362D-01 0.188D-01 0.485D-02 0.909D-02 + Coeff: 0.148D+01-0.482D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.53D-06 MaxDP=1.65D-04 DE=-5.07D-08 OVMax= 2.21D-04 + + Cycle 210 Pass 1 IDiag 3: + E= 89.1509288089828 Delta-E= -0.000000475793 Rises=F Damp=F + DIIS: error= 3.93D-05 at cycle 210 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.87D-05 + ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.148D-01-0.278D-01 0.124D-01-0.496D-02-0.311D-01 0.205D-01 + Coeff-Com: 0.132D-01 0.719D-02 0.199D-01-0.220D-01 0.134D+00-0.113D+00 + Coeff-Com: -0.633D-01 0.499D-01-0.396D-01 0.229D-01 0.468D-02 0.914D-02 + Coeff-Com: 0.250D+01-0.151D+01 + Coeff: 0.148D-01-0.278D-01 0.124D-01-0.496D-02-0.311D-01 0.205D-01 + Coeff: 0.132D-01 0.719D-02 0.199D-01-0.220D-01 0.134D+00-0.113D+00 + Coeff: -0.633D-01 0.499D-01-0.396D-01 0.229D-01 0.468D-02 0.914D-02 + Coeff: 0.250D+01-0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=2.35D-04 DE=-4.76D-07 OVMax= 2.95D-04 + + Cycle 211 Pass 1 IDiag 3: + E= 89.1509294554126 Delta-E= 0.000000646430 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 211 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.86D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.605D-02-0.892D-02 0.131D-01-0.576D-02-0.260D-01 0.182D-01 + Coeff-Com: 0.113D-01 0.941D-02 0.198D-01-0.214D-01 0.135D+00-0.118D+00 + Coeff-Com: -0.676D-01 0.586D-01-0.399D-01 0.229D-01 0.283D-02 0.841D-02 + Coeff-Com: -0.828D+00 0.182D+01 + Coeff: -0.605D-02-0.892D-02 0.131D-01-0.576D-02-0.260D-01 0.182D-01 + Coeff: 0.113D-01 0.941D-02 0.198D-01-0.214D-01 0.135D+00-0.118D+00 + Coeff: -0.676D-01 0.586D-01-0.399D-01 0.229D-01 0.283D-02 0.841D-02 + Coeff: -0.828D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.03D-07 MaxDP=1.76D-05 DE= 6.46D-07 OVMax= 3.08D-05 + + Cycle 212 Pass 1 IDiag 3: + E= 89.1509294452280 Delta-E= -0.000000010185 Rises=F Damp=F + DIIS: error= 3.88D-05 at cycle 212 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.86D-05 + ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.331D-01 0.867D-02-0.926D-02-0.207D-01 0.137D-01 + Coeff-Com: 0.137D-01 0.920D-02 0.179D-01-0.258D-01 0.137D+00-0.118D+00 + Coeff-Com: -0.603D-01 0.568D-01-0.392D-01 0.177D-01 0.654D-02 0.837D-02 + Coeff-Com: 0.167D+00 0.827D+00 + Coeff: 0.236D-01-0.331D-01 0.867D-02-0.926D-02-0.207D-01 0.137D-01 + Coeff: 0.137D-01 0.920D-02 0.179D-01-0.258D-01 0.137D+00-0.118D+00 + Coeff: -0.603D-01 0.568D-01-0.392D-01 0.177D-01 0.654D-02 0.837D-02 + Coeff: 0.167D+00 0.827D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=1.84D-04 DE=-1.02D-08 OVMax= 2.62D-04 + + Cycle 213 Pass 1 IDiag 3: + E= 89.1509288999869 Delta-E= -0.000000545241 Rises=F Damp=F + DIIS: error= 3.95D-05 at cycle 213 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.88D-05 + ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-01-0.536D-01 0.772D-02-0.659D-02-0.287D-01 0.177D-01 + Coeff-Com: 0.159D-01 0.718D-02 0.196D-01-0.229D-01 0.122D+00-0.101D+00 + Coeff-Com: -0.651D-01 0.508D-01-0.382D-01 0.217D-01 0.519D-02 0.822D-02 + Coeff-Com: 0.243D+01-0.143D+01 + Coeff: 0.457D-01-0.536D-01 0.772D-02-0.659D-02-0.287D-01 0.177D-01 + Coeff: 0.159D-01 0.718D-02 0.196D-01-0.229D-01 0.122D+00-0.101D+00 + Coeff: -0.651D-01 0.508D-01-0.382D-01 0.217D-01 0.519D-02 0.822D-02 + Coeff: 0.243D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.06D-06 MaxDP=2.67D-04 DE=-5.45D-07 OVMax= 3.84D-04 + + Cycle 214 Pass 1 IDiag 3: + E= 89.1509296836675 Delta-E= 0.000000783681 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 214 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.908D-03-0.131D-01 0.135D-01-0.787D-02-0.257D-01 0.208D-01 + Coeff-Com: 0.854D-02 0.106D-01 0.212D-01-0.227D-01 0.114D+00-0.942D-01 + Coeff-Com: -0.684D-01 0.545D-01-0.382D-01 0.240D-01 0.177D-02 0.761D-02 + Coeff-Com: -0.722D+00 0.172D+01 + Coeff: -0.908D-03-0.131D-01 0.135D-01-0.787D-02-0.257D-01 0.208D-01 + Coeff: 0.854D-02 0.106D-01 0.212D-01-0.227D-01 0.114D+00-0.942D-01 + Coeff: -0.684D-01 0.545D-01-0.382D-01 0.240D-01 0.177D-02 0.761D-02 + Coeff: -0.722D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=1.16D-05 DE= 7.84D-07 OVMax= 2.09D-05 + + Cycle 215 Pass 1 IDiag 3: + E= 89.1509297082457 Delta-E= 0.000000024578 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 215 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.681D-01-0.714D-01 0.179D-02-0.847D-02-0.216D-01 0.963D-02 + Coeff-Com: 0.218D-01 0.638D-02 0.171D-01-0.279D-01 0.140D+00-0.121D+00 + Coeff-Com: -0.562D-01 0.550D-01-0.395D-01 0.135D-01 0.101D-01 0.950D-02 + Coeff-Com: -0.135D+01 0.234D+01 + Coeff: 0.681D-01-0.714D-01 0.179D-02-0.847D-02-0.216D-01 0.963D-02 + Coeff: 0.218D-01 0.638D-02 0.171D-01-0.279D-01 0.140D+00-0.121D+00 + Coeff: -0.562D-01 0.550D-01-0.395D-01 0.135D-01 0.101D-01 0.950D-02 + Coeff: -0.135D+01 0.234D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.02D-06 MaxDP=1.82D-04 DE= 2.46D-08 OVMax= 2.86D-04 + + Cycle 216 Pass 1 IDiag 3: + E= 89.1509291998327 Delta-E= -0.000000508413 Rises=F Damp=F + DIIS: error= 3.92D-05 at cycle 216 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.104D+00 0.130D-02-0.533D-02-0.327D-01 0.158D-01 + Coeff-Com: 0.253D-01 0.254D-02 0.194D-01-0.263D-01 0.130D+00-0.107D+00 + Coeff-Com: -0.591D-01 0.454D-01-0.392D-01 0.200D-01 0.840D-02 0.884D-02 + Coeff-Com: 0.218D+01-0.118D+01 + Coeff: 0.102D+00-0.104D+00 0.130D-02-0.533D-02-0.327D-01 0.158D-01 + Coeff: 0.253D-01 0.254D-02 0.194D-01-0.263D-01 0.130D+00-0.107D+00 + Coeff: -0.591D-01 0.454D-01-0.392D-01 0.200D-01 0.840D-02 0.884D-02 + Coeff: 0.218D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-06 MaxDP=1.99D-04 DE=-5.08D-07 OVMax= 3.10D-04 + + Cycle 217 Pass 1 IDiag 3: + E= 89.1509297726607 Delta-E= 0.000000572828 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 217 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 2.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.884D-02-0.734D-02 0.155D-01-0.796D-02-0.282D-01 0.190D-01 + Coeff-Com: 0.147D-01 0.758D-02 0.205D-01-0.273D-01 0.141D+00-0.122D+00 + Coeff-Com: -0.486D-01 0.393D-01-0.365D-01 0.202D-01 0.592D-02 0.948D-02 + Coeff-Com: -0.754D+00 0.175D+01 + Coeff: -0.884D-02-0.734D-02 0.155D-01-0.796D-02-0.282D-01 0.190D-01 + Coeff: 0.147D-01 0.758D-02 0.205D-01-0.273D-01 0.141D+00-0.122D+00 + Coeff: -0.486D-01 0.393D-01-0.365D-01 0.202D-01 0.592D-02 0.948D-02 + Coeff: -0.754D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=4.42D-05 DE= 5.73D-07 OVMax= 5.92D-05 + + Cycle 218 Pass 1 IDiag 3: + E= 89.1509296585873 Delta-E= -0.000000114073 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 218 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.85D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.184D+00 0.142D+00 0.403D-01-0.555D-02-0.238D-01 0.262D-01 + Coeff-Com: -0.873D-02 0.164D-01 0.248D-01-0.185D-01 0.135D+00-0.125D+00 + Coeff-Com: -0.379D-01 0.167D-01-0.218D-01 0.191D-01 0.279D-02 0.706D-02 + Coeff-Com: 0.575D+01-0.475D+01 + Coeff: -0.184D+00 0.142D+00 0.403D-01-0.555D-02-0.238D-01 0.262D-01 + Coeff: -0.873D-02 0.164D-01 0.248D-01-0.185D-01 0.135D+00-0.125D+00 + Coeff: -0.379D-01 0.167D-01-0.218D-01 0.191D-01 0.279D-02 0.706D-02 + Coeff: 0.575D+01-0.475D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=6.80D-05 DE=-1.14D-07 OVMax= 1.15D-04 + + Cycle 219 Pass 1 IDiag 3: + E= 89.1509297723615 Delta-E= 0.000000113774 Rises=F Damp=F + DIIS: error= 3.84D-05 at cycle 219 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.84D-05 + ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D+00-0.323D+00-0.510D-01 0.997D-02-0.952D-02-0.281D-01 + Coeff-Com: 0.397D-01-0.801D-02 0.209D-01 0.116D-01 0.207D-01 0.161D-01 + Coeff-Com: -0.165D+00 0.106D+00-0.333D-01 0.176D-01 0.135D-01-0.872D-02 + Coeff-Com: -0.502D+01 0.601D+01 + Coeff: 0.372D+00-0.323D+00-0.510D-01 0.997D-02-0.952D-02-0.281D-01 + Coeff: 0.397D-01-0.801D-02 0.209D-01 0.116D-01 0.207D-01 0.161D-01 + Coeff: -0.165D+00 0.106D+00-0.333D-01 0.176D-01 0.135D-01-0.872D-02 + Coeff: -0.502D+01 0.601D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.21D-06 MaxDP=3.97D-04 DE= 1.14D-07 OVMax= 6.77D-04 + + Cycle 220 Pass 1 IDiag 3: + E= 89.1509298982937 Delta-E= 0.000000125932 Rises=F Damp=F + DIIS: error= 3.77D-05 at cycle 220 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.77D-05 + ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 2.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.753D-01 0.467D-01 0.307D-01-0.797D-03-0.120D-01 0.154D-01 + Coeff-Com: -0.188D-01 0.127D-01 0.311D-01 0.110D-01 0.895D-01-0.771D-01 + Coeff-Com: -0.122D+00 0.768D-01-0.278D-01 0.193D-01 0.588D-02-0.304D-02 + Coeff-Com: -0.257D+00 0.125D+01 + Coeff: -0.753D-01 0.467D-01 0.307D-01-0.797D-03-0.120D-01 0.154D-01 + Coeff: -0.188D-01 0.127D-01 0.311D-01 0.110D-01 0.895D-01-0.771D-01 + Coeff: -0.122D+00 0.768D-01-0.278D-01 0.193D-01 0.588D-02-0.304D-02 + Coeff: -0.257D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-06 MaxDP=1.73D-04 DE= 1.26D-07 OVMax= 2.56D-04 + + Cycle 221 Pass 1 IDiag 3: + E= 89.1509294481702 Delta-E= -0.000000450123 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 221 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.77D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 1.97D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.864D-01 0.553D-01 0.346D-01-0.536D-02-0.189D-01 0.256D-01 + Coeff-Com: -0.188D-01 0.155D-01 0.293D-01 0.600D-02 0.911D-01-0.766D-01 + Coeff-Com: -0.125D+00 0.862D-01-0.351D-01 0.212D-01 0.464D-02-0.628D-03 + Coeff-Com: 0.144D+01-0.441D+00 + Coeff: -0.864D-01 0.553D-01 0.346D-01-0.536D-02-0.189D-01 0.256D-01 + Coeff: -0.188D-01 0.155D-01 0.293D-01 0.600D-02 0.911D-01-0.766D-01 + Coeff: -0.125D+00 0.862D-01-0.351D-01 0.212D-01 0.464D-02-0.628D-03 + Coeff: 0.144D+01-0.441D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.56D-04 DE=-4.50D-07 OVMax= 2.56D-04 + + Cycle 222 Pass 1 IDiag 3: + E= 89.1509295990772 Delta-E= 0.000000150907 Rises=F Damp=F + DIIS: error= 3.80D-05 at cycle 222 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.80D-05 + ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 2.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.560D-01 0.372D-02 0.200D-02-0.108D-01-0.517D-02 + Coeff-Com: 0.147D-01-0.117D-02 0.209D-01-0.537D-02 0.140D+00-0.124D+00 + Coeff-Com: -0.722D-01 0.461D-01-0.228D-01 0.151D-01 0.102D-01-0.132D-02 + Coeff-Com: -0.307D+00 0.130D+01 + Coeff: 0.494D-01-0.560D-01 0.372D-02 0.200D-02-0.108D-01-0.517D-02 + Coeff: 0.147D-01-0.117D-02 0.209D-01-0.537D-02 0.140D+00-0.124D+00 + Coeff: -0.722D-01 0.461D-01-0.228D-01 0.151D-01 0.102D-01-0.132D-02 + Coeff: -0.307D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=1.78D-04 DE= 1.51D-07 OVMax= 2.30D-04 + + Cycle 223 Pass 1 IDiag 3: + E= 89.1509291416451 Delta-E= -0.000000457432 Rises=F Damp=F + DIIS: error= 3.86D-05 at cycle 223 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.80D-05 + ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-07 BMatP= 1.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+00-0.119D+00-0.962D-02 0.277D-01-0.197D-01-0.270D-01 + Coeff-Com: 0.311D-01-0.140D-01 0.314D-01 0.124D-01 0.109D+00-0.813D-01 + Coeff-Com: -0.932D-01 0.156D-01-0.830D-04 0.117D-01 0.164D-01-0.929D-02 + Coeff-Com: 0.377D+01-0.277D+01 + Coeff: 0.120D+00-0.119D+00-0.962D-02 0.277D-01-0.197D-01-0.270D-01 + Coeff: 0.311D-01-0.140D-01 0.314D-01 0.124D-01 0.109D+00-0.813D-01 + Coeff: -0.932D-01 0.156D-01-0.830D-04 0.117D-01 0.164D-01-0.929D-02 + Coeff: 0.377D+01-0.277D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.06D-06 MaxDP=4.84D-04 DE=-4.57D-07 OVMax= 6.40D-04 + + Cycle 224 Pass 1 IDiag 3: + E= 89.1509303750108 Delta-E= 0.000001233366 Rises=F Damp=F + DIIS: error= 3.66D-05 at cycle 224 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.66D-05 + ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D-01 0.275D-02 0.194D-01 0.455D-02-0.219D-01 0.197D-01 + Coeff-Com: -0.124D-01 0.101D-02 0.356D-01 0.141D-01 0.873D-01-0.726D-01 + Coeff-Com: -0.128D+00 0.761D-01-0.250D-01 0.266D-01 0.648D-03-0.507D-02 + Coeff-Com: -0.372D+00 0.137D+01 + Coeff: -0.215D-01 0.275D-02 0.194D-01 0.455D-02-0.219D-01 0.197D-01 + Coeff: -0.124D-01 0.101D-02 0.356D-01 0.141D-01 0.873D-01-0.726D-01 + Coeff: -0.128D+00 0.761D-01-0.250D-01 0.266D-01 0.648D-03-0.507D-02 + Coeff: -0.372D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.94D-07 MaxDP=3.36D-05 DE= 1.23D-06 OVMax= 4.40D-05 + + Cycle 225 Pass 1 IDiag 3: + E= 89.1509303477733 Delta-E= -0.000000027238 Rises=F Damp=F + DIIS: error= 3.66D-05 at cycle 225 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.66D-05 + ErrMax= 3.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.94D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D+00-0.125D+00-0.621D-02-0.494D-02-0.142D-01 0.155D-02 + Coeff-Com: 0.226D-01-0.113D-03 0.841D-03-0.152D-01 0.146D+00-0.120D+00 + Coeff-Com: -0.448D-01 0.309D-01-0.226D-01 0.140D-01 0.131D-01-0.181D-02 + Coeff-Com: -0.287D+00 0.128D+01 + Coeff: 0.128D+00-0.125D+00-0.621D-02-0.494D-02-0.142D-01 0.155D-02 + Coeff: 0.226D-01-0.113D-03 0.841D-03-0.152D-01 0.146D+00-0.120D+00 + Coeff: -0.448D-01 0.309D-01-0.226D-01 0.140D-01 0.131D-01-0.181D-02 + Coeff: -0.287D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-06 MaxDP=1.85D-04 DE=-2.72D-08 OVMax= 2.63D-04 + + Cycle 226 Pass 1 IDiag 1: + E= 89.1509298581759 Delta-E= -0.000000489597 Rises=F Damp=F + DIIS: error= 3.73D-05 at cycle 226 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.66D-05 + ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.90D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D+00-0.321D+00-0.297D-01 0.961D-02-0.318D-01-0.198D-02 + Coeff-Com: 0.406D-01-0.115D-01 0.685D-02-0.192D-02 0.135D+00-0.102D+00 + Coeff-Com: -0.689D-01 0.192D-01-0.146D-01 0.146D-01 0.191D-01-0.684D-02 + Coeff-Com: 0.291D+01-0.191D+01 + Coeff: 0.345D+00-0.321D+00-0.297D-01 0.961D-02-0.318D-01-0.198D-02 + Coeff: 0.406D-01-0.115D-01 0.685D-02-0.192D-02 0.135D+00-0.102D+00 + Coeff: -0.689D-01 0.192D-01-0.146D-01 0.146D-01 0.191D-01-0.684D-02 + Coeff: 0.291D+01-0.191D+01 + RMSDP=5.01D-06 MaxDP=3.56D-04 DE=-4.90D-07 OVMax= 2.63D-04 + + Cycle 227 Pass 1 IDiag 3: + E= 89.1509308221621 Delta-E= 0.000000963986 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 227 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 1.95D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00 0.877D-01 0.747D-01-0.724D-02-0.729D-01 0.877D-01 + Coeff-Com: -0.444D-01 0.260D-01 0.286D-01-0.200D-01 0.225D+00-0.235D+00 + Coeff-Com: -0.257D-01 0.486D-01-0.662D-01 0.418D-01-0.439D-02 0.143D-01 + Coeff-Com: -0.244D+01 0.344D+01 + Coeff: -0.152D+00 0.877D-01 0.747D-01-0.724D-02-0.729D-01 0.877D-01 + Coeff: -0.444D-01 0.260D-01 0.286D-01-0.200D-01 0.225D+00-0.235D+00 + Coeff: -0.257D-01 0.486D-01-0.662D-01 0.418D-01-0.439D-02 0.143D-01 + Coeff: -0.244D+01 0.344D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.46D-06 MaxDP=6.87D-04 DE= 9.64D-07 OVMax= 1.01D-03 + + Cycle 228 Pass 1 IDiag 3: + E= 89.1509326563792 Delta-E= 0.000001834217 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 228 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 1.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-01 0.285D-01 0.140D-01 0.307D-02-0.262D-01 0.162D-01 + Coeff-Com: 0.324D-02 0.333D-02 0.184D-01-0.533D-02 0.132D+00-0.120D+00 + Coeff-Com: -0.641D-01 0.417D-01-0.210D-01 0.249D-01 0.310D-02-0.408D-02 + Coeff-Com: 0.436D+00 0.562D+00 + Coeff: -0.451D-01 0.285D-01 0.140D-01 0.307D-02-0.262D-01 0.162D-01 + Coeff: 0.324D-02 0.333D-02 0.184D-01-0.533D-02 0.132D+00-0.120D+00 + Coeff: -0.641D-01 0.417D-01-0.210D-01 0.249D-01 0.310D-02-0.408D-02 + Coeff: 0.436D+00 0.562D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.52D-06 MaxDP=4.83D-04 DE= 1.83D-06 OVMax= 6.83D-04 + + Cycle 229 Pass 1 IDiag 3: + E= 89.1509313979377 Delta-E= -0.000001258441 Rises=F Damp=F + DIIS: error= 3.54D-05 at cycle 229 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.36D-05 + ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.84D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-02-0.547D-02 0.717D-02 0.258D-02-0.229D-01 0.108D-01 + Coeff-Com: 0.901D-02 0.454D-03 0.172D-01-0.450D-02 0.124D+00-0.113D+00 + Coeff-Com: -0.672D-01 0.459D-01-0.212D-01 0.249D-01 0.335D-02-0.463D-02 + Coeff-Com: 0.411D+00 0.587D+00 + Coeff: -0.431D-02-0.547D-02 0.717D-02 0.258D-02-0.229D-01 0.108D-01 + Coeff: 0.901D-02 0.454D-03 0.172D-01-0.450D-02 0.124D+00-0.113D+00 + Coeff: -0.672D-01 0.459D-01-0.212D-01 0.249D-01 0.335D-02-0.463D-02 + Coeff: 0.411D+00 0.587D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=2.52D-05 DE=-1.26D-06 OVMax= 3.86D-05 + + Cycle 230 Pass 1 IDiag 3: + E= 89.1509314557707 Delta-E= 0.000000057833 Rises=F Damp=F + DIIS: error= 3.55D-05 at cycle 230 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.54D-05 + ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.83D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-01-0.704D-01 0.623D-02-0.948D-02-0.110D-01 0.703D-02 + Coeff-Com: 0.999D-02 0.619D-02 0.856D-02-0.163D-01 0.135D+00-0.119D+00 + Coeff-Com: -0.489D-01 0.447D-01-0.332D-01 0.187D-01 0.906D-02 0.639D-03 + Coeff-Com: -0.352D+00 0.135D+01 + Coeff: 0.654D-01-0.704D-01 0.623D-02-0.948D-02-0.110D-01 0.703D-02 + Coeff: 0.999D-02 0.619D-02 0.856D-02-0.163D-01 0.135D+00-0.119D+00 + Coeff: -0.489D-01 0.447D-01-0.332D-01 0.187D-01 0.906D-02 0.639D-03 + Coeff: -0.352D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.54D-06 MaxDP=1.74D-04 DE= 5.78D-08 OVMax= 2.22D-04 + + Cycle 231 Pass 1 IDiag 3: + E= 89.1509310063284 Delta-E= -0.000000449442 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 231 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.55D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D+00-0.158D+00 0.517D-02-0.777D-02-0.320D-01 0.220D-01 + Coeff-Com: 0.150D-01-0.202D-02 0.139D-01-0.764D-02 0.125D+00-0.113D+00 + Coeff-Com: -0.511D-01 0.323D-01-0.304D-01 0.259D-01 0.597D-02 0.789D-03 + Coeff-Com: 0.297D+01-0.197D+01 + Coeff: 0.159D+00-0.158D+00 0.517D-02-0.777D-02-0.320D-01 0.220D-01 + Coeff: 0.150D-01-0.202D-02 0.139D-01-0.764D-02 0.125D+00-0.113D+00 + Coeff: -0.511D-01 0.323D-01-0.304D-01 0.259D-01 0.597D-02 0.789D-03 + Coeff: 0.297D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.72D-06 MaxDP=3.38D-04 DE=-4.49D-07 OVMax= 4.60D-04 + + Cycle 232 Pass 1 IDiag 3: + E= 89.1509318844983 Delta-E= 0.000000878170 Rises=F Damp=F + DIIS: error= 3.49D-05 at cycle 232 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.49D-05 + ErrMax= 3.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.377D-01 0.193D-01 0.157D-01-0.105D-02-0.230D-01 0.184D-01 + Coeff-Com: 0.295D-02 0.544D-02 0.163D-01-0.776D-02 0.104D+00-0.917D-01 + Coeff-Com: -0.576D-01 0.419D-01-0.312D-01 0.294D-01 0.929D-03-0.143D-02 + Coeff-Com: -0.473D+00 0.147D+01 + Coeff: -0.377D-01 0.193D-01 0.157D-01-0.105D-02-0.230D-01 0.184D-01 + Coeff: 0.295D-02 0.544D-02 0.163D-01-0.776D-02 0.104D+00-0.917D-01 + Coeff: -0.576D-01 0.419D-01-0.312D-01 0.294D-01 0.929D-03-0.143D-02 + Coeff: -0.473D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.01D-07 MaxDP=2.10D-05 DE= 8.78D-07 OVMax= 2.68D-05 + + Cycle 233 Pass 1 IDiag 3: + E= 89.1509318380340 Delta-E= -0.000000046464 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 233 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.49D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.677D-01-0.712D-01 0.400D-02-0.762D-02-0.136D-01 0.605D-02 + Coeff-Com: 0.132D-01 0.530D-02 0.909D-02-0.161D-01 0.133D+00-0.117D+00 + Coeff-Com: -0.489D-01 0.434D-01-0.318D-01 0.184D-01 0.948D-02 0.694D-03 + Coeff-Com: -0.127D+00 0.112D+01 + Coeff: 0.677D-01-0.712D-01 0.400D-02-0.762D-02-0.136D-01 0.605D-02 + Coeff: 0.132D-01 0.530D-02 0.909D-02-0.161D-01 0.133D+00-0.117D+00 + Coeff: -0.489D-01 0.434D-01-0.318D-01 0.184D-01 0.948D-02 0.694D-03 + Coeff: -0.127D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=1.81D-04 DE=-4.65D-08 OVMax= 2.40D-04 + + Cycle 234 Pass 1 IDiag 3: + E= 89.1509313649831 Delta-E= -0.000000473051 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 234 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.50D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D+00-0.140D+00-0.245D-02-0.543D-02-0.279D-01 0.139D-01 + Coeff-Com: 0.206D-01 0.501D-03 0.125D-01-0.103D-01 0.118D+00-0.105D+00 + Coeff-Com: -0.428D-01 0.218D-01-0.247D-01 0.219D-01 0.941D-02-0.659D-03 + Coeff-Com: 0.271D+01-0.172D+01 + Coeff: 0.144D+00-0.140D+00-0.245D-02-0.543D-02-0.279D-01 0.139D-01 + Coeff: 0.206D-01 0.501D-03 0.125D-01-0.103D-01 0.118D+00-0.105D+00 + Coeff: -0.428D-01 0.218D-01-0.247D-01 0.219D-01 0.941D-02-0.659D-03 + Coeff: 0.271D+01-0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=3.16D-04 DE=-4.73D-07 OVMax= 4.41D-04 + + Cycle 235 Pass 1 IDiag 3: + E= 89.1509321934927 Delta-E= 0.000000828510 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 235 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.46D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 1.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-01-0.390D-02 0.135D-01-0.424D-02-0.191D-01 0.156D-01 + Coeff-Com: 0.465D-02 0.497D-02 0.153D-01-0.906D-02 0.104D+00-0.875D-01 + Coeff-Com: -0.690D-01 0.530D-01-0.342D-01 0.280D-01 0.277D-02-0.106D-02 + Coeff-Com: -0.523D+00 0.152D+01 + Coeff: -0.108D-01-0.390D-02 0.135D-01-0.424D-02-0.191D-01 0.156D-01 + Coeff: 0.465D-02 0.497D-02 0.153D-01-0.906D-02 0.104D+00-0.875D-01 + Coeff: -0.690D-01 0.530D-01-0.342D-01 0.280D-01 0.277D-02-0.106D-02 + Coeff: -0.523D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.47D-07 MaxDP=1.36D-05 DE= 8.29D-07 OVMax= 2.40D-05 + + Cycle 236 Pass 1 IDiag 3: + E= 89.1509321668673 Delta-E= -0.000000026625 Rises=F Damp=F + DIIS: error= 3.47D-05 at cycle 236 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.46D-05 + ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.75D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-01-0.701D-01 0.410D-02-0.618D-02-0.152D-01 0.638D-02 + Coeff-Com: 0.141D-01 0.538D-02 0.945D-02-0.166D-01 0.133D+00-0.118D+00 + Coeff-Com: -0.486D-01 0.432D-01-0.315D-01 0.183D-01 0.925D-02 0.136D-02 + Coeff-Com: -0.264D+00 0.126D+01 + Coeff: 0.659D-01-0.701D-01 0.410D-02-0.618D-02-0.152D-01 0.638D-02 + Coeff: 0.141D-01 0.538D-02 0.945D-02-0.166D-01 0.133D+00-0.118D+00 + Coeff: -0.486D-01 0.432D-01-0.315D-01 0.183D-01 0.925D-02 0.136D-02 + Coeff: -0.264D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.69D-06 MaxDP=1.81D-04 DE=-2.66D-08 OVMax= 2.37D-04 + + Cycle 237 Pass 1 IDiag 3: + E= 89.1509316969250 Delta-E= -0.000000469942 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 237 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.47D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D+00-0.125D+00 0.950D-03-0.265D-02-0.282D-01 0.131D-01 + Coeff-Com: 0.193D-01-0.930D-04 0.129D-01-0.107D-01 0.119D+00-0.104D+00 + Coeff-Com: -0.483D-01 0.282D-01-0.270D-01 0.225D-01 0.862D-02 0.376D-03 + Coeff-Com: 0.262D+01-0.162D+01 + Coeff: 0.125D+00-0.125D+00 0.950D-03-0.265D-02-0.282D-01 0.131D-01 + Coeff: 0.193D-01-0.930D-04 0.129D-01-0.107D-01 0.119D+00-0.104D+00 + Coeff: -0.483D-01 0.282D-01-0.270D-01 0.225D-01 0.862D-02 0.376D-03 + Coeff: 0.262D+01-0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.29D-06 MaxDP=2.99D-04 DE=-4.70D-07 OVMax= 4.10D-04 + + Cycle 238 Pass 1 IDiag 3: + E= 89.1509324746776 Delta-E= 0.000000777753 Rises=F Damp=F + DIIS: error= 3.43D-05 at cycle 238 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.43D-05 + ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-03-0.136D-01 0.123D-01-0.423D-02-0.206D-01 0.167D-01 + Coeff-Com: 0.567D-02 0.599D-02 0.141D-01-0.950D-02 0.106D+00-0.914D-01 + Coeff-Com: -0.657D-01 0.520D-01-0.343D-01 0.276D-01 0.255D-02 0.330D-04 + Coeff-Com: -0.552D+00 0.155D+01 + Coeff: -0.175D-03-0.136D-01 0.123D-01-0.423D-02-0.206D-01 0.167D-01 + Coeff: 0.567D-02 0.599D-02 0.141D-01-0.950D-02 0.106D+00-0.914D-01 + Coeff: -0.657D-01 0.520D-01-0.343D-01 0.276D-01 0.255D-02 0.330D-04 + Coeff: -0.552D+00 0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.24D-05 DE= 7.78D-07 OVMax= 1.84D-05 + + Cycle 239 Pass 1 IDiag 3: + E= 89.1509324472599 Delta-E= -0.000000027418 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 239 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.43D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-01-0.640D-01 0.416D-02-0.557D-02-0.147D-01 0.476D-02 + Coeff-Com: 0.149D-01 0.529D-02 0.100D-01-0.172D-01 0.131D+00-0.114D+00 + Coeff-Com: -0.514D-01 0.440D-01-0.318D-01 0.184D-01 0.921D-02 0.157D-02 + Coeff-Com: -0.262D+00 0.126D+01 + Coeff: 0.594D-01-0.640D-01 0.416D-02-0.557D-02-0.147D-01 0.476D-02 + Coeff: 0.149D-01 0.529D-02 0.100D-01-0.172D-01 0.131D+00-0.114D+00 + Coeff: -0.514D-01 0.440D-01-0.318D-01 0.184D-01 0.921D-02 0.157D-02 + Coeff: -0.262D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.70D-06 MaxDP=1.80D-04 DE=-2.74D-08 OVMax= 2.37D-04 + + Cycle 240 Pass 1 IDiag 3: + E= 89.1509319797633 Delta-E= -0.000000467497 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 240 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.44D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+00-0.111D+00-0.794D-04-0.256D-02-0.249D-01 0.866D-02 + Coeff-Com: 0.216D-01 0.441D-03 0.127D-01-0.119D-01 0.119D+00-0.104D+00 + Coeff-Com: -0.484D-01 0.274D-01-0.256D-01 0.214D-01 0.889D-02 0.629D-03 + Coeff-Com: 0.251D+01-0.152D+01 + Coeff: 0.111D+00-0.111D+00-0.794D-04-0.256D-02-0.249D-01 0.866D-02 + Coeff: 0.216D-01 0.441D-03 0.127D-01-0.119D-01 0.119D+00-0.104D+00 + Coeff: -0.484D-01 0.274D-01-0.256D-01 0.214D-01 0.889D-02 0.629D-03 + Coeff: 0.251D+01-0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-06 MaxDP=2.78D-04 DE=-4.67D-07 OVMax= 3.83D-04 + + Cycle 241 Pass 1 IDiag 3: + E= 89.1509327041449 Delta-E= 0.000000724382 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 241 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.41D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.77D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.922D-02-0.220D-01 0.116D-01-0.506D-02-0.191D-01 0.151D-01 + Coeff-Com: 0.685D-02 0.614D-02 0.141D-01-0.110D-01 0.111D+00-0.940D-01 + Coeff-Com: -0.700D-01 0.557D-01-0.356D-01 0.281D-01 0.219D-02 0.745D-03 + Coeff-Com: -0.607D+00 0.160D+01 + Coeff: 0.922D-02-0.220D-01 0.116D-01-0.506D-02-0.191D-01 0.151D-01 + Coeff: 0.685D-02 0.614D-02 0.141D-01-0.110D-01 0.111D+00-0.940D-01 + Coeff: -0.700D-01 0.557D-01-0.356D-01 0.281D-01 0.219D-02 0.745D-03 + Coeff: -0.607D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.16D-07 MaxDP=1.50D-05 DE= 7.24D-07 OVMax= 2.44D-05 + + Cycle 242 Pass 1 IDiag 3: + E= 89.1509326883943 Delta-E= -0.000000015751 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 242 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.41D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.616D-01-0.659D-01 0.374D-02-0.534D-02-0.154D-01 0.480D-02 + Coeff-Com: 0.158D-01 0.521D-02 0.102D-01-0.177D-01 0.128D+00-0.113D+00 + Coeff-Com: -0.476D-01 0.408D-01-0.301D-01 0.171D-01 0.970D-02 0.192D-02 + Coeff-Com: -0.446D+00 0.144D+01 + Coeff: 0.616D-01-0.659D-01 0.374D-02-0.534D-02-0.154D-01 0.480D-02 + Coeff: 0.158D-01 0.521D-02 0.102D-01-0.177D-01 0.128D+00-0.113D+00 + Coeff: -0.476D-01 0.408D-01-0.301D-01 0.171D-01 0.970D-02 0.192D-02 + Coeff: -0.446D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.80D-04 DE=-1.58D-08 OVMax= 2.34D-04 + + Cycle 243 Pass 1 IDiag 3: + E= 89.1509322242619 Delta-E= -0.000000464132 Rises=F Damp=F + DIIS: error= 3.48D-05 at cycle 243 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.42D-05 + ErrMax= 3.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-07 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.106D+00 0.626D-03-0.166D-02-0.262D-01 0.947D-02 + Coeff-Com: 0.218D-01-0.687D-04 0.123D-01-0.121D-01 0.115D+00-0.999D-01 + Coeff-Com: -0.449D-01 0.239D-01-0.237D-01 0.194D-01 0.945D-02 0.137D-02 + Coeff-Com: 0.244D+01-0.145D+01 + Coeff: 0.105D+00-0.106D+00 0.626D-03-0.166D-02-0.262D-01 0.947D-02 + Coeff: 0.218D-01-0.687D-04 0.123D-01-0.121D-01 0.115D+00-0.999D-01 + Coeff: -0.449D-01 0.239D-01-0.237D-01 0.194D-01 0.945D-02 0.137D-02 + Coeff: 0.244D+01-0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.87D-06 MaxDP=2.65D-04 DE=-4.64D-07 OVMax= 3.58D-04 + + Cycle 244 Pass 1 IDiag 3: + E= 89.1509329087703 Delta-E= 0.000000684508 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 244 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.74D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-02-0.114D-01 0.142D-01-0.448D-02-0.214D-01 0.164D-01 + Coeff-Com: 0.561D-02 0.643D-02 0.143D-01-0.116D-01 0.110D+00-0.956D-01 + Coeff-Com: -0.562D-01 0.418D-01-0.304D-01 0.247D-01 0.363D-02 0.138D-02 + Coeff-Com: -0.634D+00 0.163D+01 + Coeff: -0.300D-02-0.114D-01 0.142D-01-0.448D-02-0.214D-01 0.164D-01 + Coeff: 0.561D-02 0.643D-02 0.143D-01-0.116D-01 0.110D+00-0.956D-01 + Coeff: -0.562D-01 0.418D-01-0.304D-01 0.247D-01 0.363D-02 0.138D-02 + Coeff: -0.634D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.79D-07 MaxDP=9.46D-06 DE= 6.85D-07 OVMax= 1.75D-05 + + Cycle 245 Pass 1 IDiag 3: + E= 89.1509328885631 Delta-E= -0.000000020207 Rises=F Damp=F + DIIS: error= 3.40D-05 at cycle 245 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.40D-05 + ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.622D-01-0.659D-01 0.267D-02-0.563D-02-0.153D-01 0.493D-02 + Coeff-Com: 0.166D-01 0.527D-02 0.112D-01-0.185D-01 0.125D+00-0.107D+00 + Coeff-Com: -0.573D-01 0.507D-01-0.349D-01 0.196D-01 0.821D-02 0.223D-02 + Coeff-Com: -0.353D+00 0.135D+01 + Coeff: 0.622D-01-0.659D-01 0.267D-02-0.563D-02-0.153D-01 0.493D-02 + Coeff: 0.166D-01 0.527D-02 0.112D-01-0.185D-01 0.125D+00-0.107D+00 + Coeff: -0.573D-01 0.507D-01-0.349D-01 0.196D-01 0.821D-02 0.223D-02 + Coeff: -0.353D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.79D-04 DE=-2.02D-08 OVMax= 2.35D-04 + + Cycle 246 Pass 1 IDiag 3: + E= 89.1509324257631 Delta-E= -0.000000462800 Rises=F Damp=F + DIIS: error= 3.46D-05 at cycle 246 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.40D-05 + ErrMax= 3.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.954D-01-0.966D-01 0.697D-03-0.261D-02-0.243D-01 0.810D-02 + Coeff-Com: 0.218D-01 0.852D-03 0.132D-01-0.138D-01 0.115D+00-0.986D-01 + Coeff-Com: -0.533D-01 0.353D-01-0.287D-01 0.216D-01 0.804D-02 0.156D-02 + Coeff-Com: 0.238D+01-0.138D+01 + Coeff: 0.954D-01-0.966D-01 0.697D-03-0.261D-02-0.243D-01 0.810D-02 + Coeff: 0.218D-01 0.852D-03 0.132D-01-0.138D-01 0.115D+00-0.986D-01 + Coeff: -0.533D-01 0.353D-01-0.287D-01 0.216D-01 0.804D-02 0.156D-02 + Coeff: 0.238D+01-0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=2.52D-04 DE=-4.63D-07 OVMax= 3.43D-04 + + Cycle 247 Pass 1 IDiag 3: + E= 89.1509330776107 Delta-E= 0.000000651848 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 247 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-01-0.261D-01 0.110D-01-0.541D-02-0.193D-01 0.135D-01 + Coeff-Com: 0.898D-02 0.629D-02 0.144D-01-0.131D-01 0.109D+00-0.937D-01 + Coeff-Com: -0.597D-01 0.452D-01-0.317D-01 0.245D-01 0.403D-02 0.141D-02 + Coeff-Com: -0.689D+00 0.168D+01 + Coeff: 0.144D-01-0.261D-01 0.110D-01-0.541D-02-0.193D-01 0.135D-01 + Coeff: 0.898D-02 0.629D-02 0.144D-01-0.131D-01 0.109D+00-0.937D-01 + Coeff: -0.597D-01 0.452D-01-0.317D-01 0.245D-01 0.403D-02 0.141D-02 + Coeff: -0.689D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=1.04D-05 DE= 6.52D-07 OVMax= 1.69D-05 + + Cycle 248 Pass 1 IDiag 3: + E= 89.1509330746749 Delta-E= -0.000000002936 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 248 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D-01-0.639D-01 0.346D-02-0.577D-02-0.163D-01 0.582D-02 + Coeff-Com: 0.166D-01 0.520D-02 0.115D-01-0.193D-01 0.124D+00-0.107D+00 + Coeff-Com: -0.564D-01 0.514D-01-0.353D-01 0.189D-01 0.830D-02 0.286D-02 + Coeff-Com: -0.744D+00 0.174D+01 + Coeff: 0.598D-01-0.639D-01 0.346D-02-0.577D-02-0.163D-01 0.582D-02 + Coeff: 0.166D-01 0.520D-02 0.115D-01-0.193D-01 0.124D+00-0.107D+00 + Coeff: -0.564D-01 0.514D-01-0.353D-01 0.189D-01 0.830D-02 0.286D-02 + Coeff: -0.744D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=1.77D-04 DE=-2.94D-09 OVMax= 2.33D-04 + + Cycle 249 Pass 1 IDiag 3: + E= 89.1509326192345 Delta-E= -0.000000455440 Rises=F Damp=F + DIIS: error= 3.44D-05 at cycle 249 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.867D-01-0.898D-01 0.316D-02-0.261D-02-0.254D-01 0.102D-01 + Coeff-Com: 0.199D-01 0.955D-03 0.143D-01-0.151D-01 0.115D+00-0.982D-01 + Coeff-Com: -0.542D-01 0.382D-01-0.313D-01 0.225D-01 0.752D-02 0.217D-02 + Coeff-Com: 0.230D+01-0.131D+01 + Coeff: 0.867D-01-0.898D-01 0.316D-02-0.261D-02-0.254D-01 0.102D-01 + Coeff: 0.199D-01 0.955D-03 0.143D-01-0.151D-01 0.115D+00-0.982D-01 + Coeff: -0.542D-01 0.382D-01-0.313D-01 0.225D-01 0.752D-02 0.217D-02 + Coeff: 0.230D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.50D-06 MaxDP=2.35D-04 DE=-4.55D-07 OVMax= 3.10D-04 + + Cycle 250 Pass 1 IDiag 3: + E= 89.1509332217365 Delta-E= 0.000000602502 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 250 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.71D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-01-0.242D-01 0.115D-01-0.497D-02-0.203D-01 0.139D-01 + Coeff-Com: 0.910D-02 0.607D-02 0.157D-01-0.153D-01 0.117D+00-0.101D+00 + Coeff-Com: -0.549D-01 0.408D-01-0.310D-01 0.234D-01 0.481D-02 0.216D-02 + Coeff-Com: -0.724D+00 0.172D+01 + Coeff: 0.118D-01-0.242D-01 0.115D-01-0.497D-02-0.203D-01 0.139D-01 + Coeff: 0.910D-02 0.607D-02 0.157D-01-0.153D-01 0.117D+00-0.101D+00 + Coeff: -0.549D-01 0.408D-01-0.310D-01 0.234D-01 0.481D-02 0.216D-02 + Coeff: -0.724D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.25D-07 MaxDP=5.97D-06 DE= 6.03D-07 OVMax= 1.04D-05 + + Cycle 251 Pass 1 IDiag 3: + E= 89.1509332064497 Delta-E= -0.000000015287 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 251 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.37D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-01-0.468D-01 0.612D-02-0.636D-02-0.154D-01 0.692D-02 + Coeff-Com: 0.139D-01 0.639D-02 0.126D-01-0.191D-01 0.122D+00-0.104D+00 + Coeff-Com: -0.604D-01 0.549D-01-0.367D-01 0.209D-01 0.665D-02 0.279D-02 + Coeff-Com: -0.187D+00 0.118D+01 + Coeff: 0.400D-01-0.468D-01 0.612D-02-0.636D-02-0.154D-01 0.692D-02 + Coeff: 0.139D-01 0.639D-02 0.126D-01-0.191D-01 0.122D+00-0.104D+00 + Coeff: -0.604D-01 0.549D-01-0.367D-01 0.209D-01 0.665D-02 0.279D-02 + Coeff: -0.187D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.67D-06 MaxDP=1.76D-04 DE=-1.53D-08 OVMax= 2.35D-04 + + Cycle 252 Pass 1 IDiag 3: + E= 89.1509327504664 Delta-E= -0.000000455983 Rises=F Damp=F + DIIS: error= 3.43D-05 at cycle 252 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.38D-05 + ErrMax= 3.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-01-0.614D-01 0.620D-02-0.382D-02-0.228D-01 0.102D-01 + Coeff-Com: 0.168D-01 0.323D-02 0.154D-01-0.161D-01 0.115D+00-0.975D-01 + Coeff-Com: -0.596D-01 0.447D-01-0.331D-01 0.236D-01 0.572D-02 0.248D-02 + Coeff-Com: 0.230D+01-0.131D+01 + Coeff: 0.549D-01-0.614D-01 0.620D-02-0.382D-02-0.228D-01 0.102D-01 + Coeff: 0.168D-01 0.323D-02 0.154D-01-0.161D-01 0.115D+00-0.975D-01 + Coeff: -0.596D-01 0.447D-01-0.331D-01 0.236D-01 0.572D-02 0.248D-02 + Coeff: 0.230D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.45D-06 MaxDP=2.33D-04 DE=-4.56D-07 OVMax= 3.18D-04 + + Cycle 253 Pass 1 IDiag 3: + E= 89.1509333522426 Delta-E= 0.000000601776 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 253 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.197D-01-0.302D-01 0.999D-02-0.593D-02-0.192D-01 0.125D-01 + Coeff-Com: 0.105D-01 0.664D-02 0.158D-01-0.156D-01 0.105D+00-0.887D-01 + Coeff-Com: -0.646D-01 0.517D-01-0.349D-01 0.255D-01 0.370D-02 0.155D-02 + Coeff-Com: -0.768D+00 0.176D+01 + Coeff: 0.197D-01-0.302D-01 0.999D-02-0.593D-02-0.192D-01 0.125D-01 + Coeff: 0.105D-01 0.664D-02 0.158D-01-0.156D-01 0.105D+00-0.887D-01 + Coeff: -0.646D-01 0.517D-01-0.349D-01 0.255D-01 0.370D-02 0.155D-02 + Coeff: -0.768D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=7.78D-06 DE= 6.02D-07 OVMax= 1.53D-05 + + Cycle 254 Pass 1 IDiag 3: + E= 89.1509333671265 Delta-E= 0.000000014884 Rises=F Damp=F + DIIS: error= 3.36D-05 at cycle 254 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.36D-05 + ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.643D-01-0.682D-01 0.259D-02-0.592D-02-0.170D-01 0.680D-02 + Coeff-Com: 0.175D-01 0.501D-02 0.117D-01-0.210D-01 0.126D+00-0.108D+00 + Coeff-Com: -0.527D-01 0.477D-01-0.343D-01 0.163D-01 0.898D-02 0.417D-02 + Coeff-Com: -0.179D+01 0.279D+01 + Coeff: 0.643D-01-0.682D-01 0.259D-02-0.592D-02-0.170D-01 0.680D-02 + Coeff: 0.175D-01 0.501D-02 0.117D-01-0.210D-01 0.126D+00-0.108D+00 + Coeff: -0.527D-01 0.477D-01-0.343D-01 0.163D-01 0.898D-02 0.417D-02 + Coeff: -0.179D+01 0.279D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.69D-06 MaxDP=1.67D-04 DE= 1.49D-08 OVMax= 2.52D-04 + + Cycle 255 Pass 1 IDiag 3: + E= 89.1509329428409 Delta-E= -0.000000424286 Rises=F Damp=F + DIIS: error= 3.41D-05 at cycle 255 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.36D-05 + ErrMax= 3.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.907D-01-0.940D-01 0.274D-02-0.409D-02-0.252D-01 0.104D-01 + Coeff-Com: 0.219D-01 0.155D-02 0.138D-01-0.175D-01 0.124D+00-0.105D+00 + Coeff-Com: -0.565D-01 0.447D-01-0.352D-01 0.222D-01 0.729D-02 0.364D-02 + Coeff-Com: 0.215D+01-0.116D+01 + Coeff: 0.907D-01-0.940D-01 0.274D-02-0.409D-02-0.252D-01 0.104D-01 + Coeff: 0.219D-01 0.155D-02 0.138D-01-0.175D-01 0.124D+00-0.105D+00 + Coeff: -0.565D-01 0.447D-01-0.352D-01 0.222D-01 0.729D-02 0.364D-02 + Coeff: 0.215D+01-0.116D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.94D-06 MaxDP=1.88D-04 DE=-4.24D-07 OVMax= 2.61D-04 + + Cycle 256 Pass 1 IDiag 1: + E= 89.1509334087914 Delta-E= 0.000000465951 Rises=F Damp=F + DIIS: error= 3.37D-05 at cycle 256 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.37D-05 + ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.68D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D-02-0.165D-01 0.128D-01-0.371D-02-0.211D-01 0.108D-01 + Coeff-Com: 0.132D-01 0.530D-02 0.153D-01-0.193D-01 0.135D+00-0.119D+00 + Coeff-Com: -0.520D-01 0.443D-01-0.346D-01 0.218D-01 0.542D-02 0.460D-02 + Coeff-Com: -0.724D+00 0.172D+01 + Coeff: 0.230D-02-0.165D-01 0.128D-01-0.371D-02-0.211D-01 0.108D-01 + Coeff: 0.132D-01 0.530D-02 0.153D-01-0.193D-01 0.135D+00-0.119D+00 + Coeff: -0.520D-01 0.443D-01-0.346D-01 0.218D-01 0.542D-02 0.460D-02 + Coeff: -0.724D+00 0.172D+01 + RMSDP=6.71D-07 MaxDP=4.73D-05 DE= 4.66D-07 OVMax= 2.61D-04 + + Cycle 257 Pass 1 IDiag 3: + E= 89.1509332901378 Delta-E= -0.000000118654 Rises=F Damp=F + DIIS: error= 3.39D-05 at cycle 257 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.37D-05 + ErrMax= 3.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.65D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D+00 0.972D-01 0.339D-01-0.122D-02-0.186D-01 0.177D-01 + Coeff-Com: -0.632D-02 0.124D-01 0.175D-01-0.194D-01 0.156D+00-0.146D+00 + Coeff-Com: -0.410D-01 0.393D-01-0.324D-01 0.207D-01 0.269D-02 0.639D-02 + Coeff-Com: 0.608D+01-0.509D+01 + Coeff: -0.134D+00 0.972D-01 0.339D-01-0.122D-02-0.186D-01 0.177D-01 + Coeff: -0.632D-02 0.124D-01 0.175D-01-0.194D-01 0.156D+00-0.146D+00 + Coeff: -0.410D-01 0.393D-01-0.324D-01 0.207D-01 0.269D-02 0.639D-02 + Coeff: 0.608D+01-0.509D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=1.28D-04 DE=-1.19D-07 OVMax= 2.27D-04 + + Cycle 258 Pass 1 IDiag 3: + E= 89.1509335534429 Delta-E= 0.000000263305 Rises=F Damp=F + DIIS: error= 3.30D-05 at cycle 258 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.30D-05 + ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 1.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.932D-01-0.138D-01 0.212D-02-0.124D-01-0.526D-03 + Coeff-Com: 0.115D-01 0.344D-02 0.220D-01-0.135D-02 0.324D-01-0.558D-02 + Coeff-Com: -0.101D+00 0.466D-01-0.120D-01 0.183D-01 0.819D-02-0.805D-02 + Coeff-Com: -0.208D+01 0.308D+01 + Coeff: 0.105D+00-0.932D-01-0.138D-01 0.212D-02-0.124D-01-0.526D-03 + Coeff: 0.115D-01 0.344D-02 0.220D-01-0.135D-02 0.324D-01-0.558D-02 + Coeff: -0.101D+00 0.466D-01-0.120D-01 0.183D-01 0.819D-02-0.805D-02 + Coeff: -0.208D+01 0.308D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=1.39D-04 DE= 2.63D-07 OVMax= 2.71D-04 + + Cycle 259 Pass 1 IDiag 3: + E= 89.1509336928630 Delta-E= 0.000000139420 Rises=F Damp=F + DIIS: error= 3.17D-05 at cycle 259 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.17D-05 + ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 1.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-01-0.387D-01 0.205D-01-0.938D-02-0.155D-01 0.295D-01 + Coeff-Com: -0.176D-01 0.915D-02 0.233D-01 0.653D-02 0.826D-01-0.610D-01 + Coeff-Com: -0.131D+00 0.983D-01-0.461D-01 0.326D-01 0.187D-02-0.482D-02 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff: 0.209D-01-0.387D-01 0.205D-01-0.938D-02-0.155D-01 0.295D-01 + Coeff: -0.176D-01 0.915D-02 0.233D-01 0.653D-02 0.826D-01-0.610D-01 + Coeff: -0.131D+00 0.983D-01-0.461D-01 0.326D-01 0.187D-02-0.482D-02 + Coeff: -0.106D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.17D-06 MaxDP=2.22D-04 DE= 1.39D-07 OVMax= 2.96D-04 + + Cycle 260 Pass 1 IDiag 3: + E= 89.1509334522761 Delta-E= -0.000000240587 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 260 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-01-0.229D-01 0.706D-02-0.524D-02-0.918D-02 0.816D-02 + Coeff-Com: 0.354D-02 0.714D-04 0.195D-01 0.342D-02 0.798D-01-0.584D-01 + Coeff-Com: -0.909D-01 0.527D-01-0.214D-01 0.186D-01 0.804D-02-0.640D-02 + Coeff-Com: 0.544D-01 0.944D+00 + Coeff: 0.149D-01-0.229D-01 0.706D-02-0.524D-02-0.918D-02 0.816D-02 + Coeff: 0.354D-02 0.714D-04 0.195D-01 0.342D-02 0.798D-01-0.584D-01 + Coeff: -0.909D-01 0.527D-01-0.214D-01 0.186D-01 0.804D-02-0.640D-02 + Coeff: 0.544D-01 0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.66D-04 DE=-2.41D-07 OVMax= 2.07D-04 + + Cycle 261 Pass 1 IDiag 3: + E= 89.1509330678427 Delta-E= -0.000000384433 Rises=F Damp=F + DIIS: error= 3.12D-05 at cycle 261 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 3.05D-05 + ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.378D-02-0.563D-02 0.723D-02-0.715D-03-0.147D-01 0.104D-01 + Coeff-Com: 0.462D-02-0.368D-02 0.228D-01 0.116D-01 0.545D-01-0.348D-01 + Coeff-Com: -0.951D-01 0.421D-01-0.105D-01 0.162D-01 0.980D-02-0.101D-01 + Coeff-Com: 0.204D+01-0.104D+01 + Coeff: -0.378D-02-0.563D-02 0.723D-02-0.715D-03-0.147D-01 0.104D-01 + Coeff: 0.462D-02-0.368D-02 0.228D-01 0.116D-01 0.545D-01-0.348D-01 + Coeff: -0.951D-01 0.421D-01-0.105D-01 0.162D-01 0.980D-02-0.101D-01 + Coeff: 0.204D+01-0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.59D-04 DE=-3.84D-07 OVMax= 2.29D-04 + + Cycle 262 Pass 1 IDiag 3: + E= 89.1509334638549 Delta-E= 0.000000396012 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 262 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-01-0.369D-01 0.805D-02-0.714D-02-0.214D-01 0.241D-01 + Coeff-Com: 0.993D-03-0.440D-03 0.238D-01 0.928D-02 0.572D-01-0.361D-01 + Coeff-Com: -0.112D+00 0.634D-01-0.207D-01 0.207D-01 0.476D-02-0.682D-02 + Coeff-Com: -0.146D+01 0.246D+01 + Coeff: 0.294D-01-0.369D-01 0.805D-02-0.714D-02-0.214D-01 0.241D-01 + Coeff: 0.993D-03-0.440D-03 0.238D-01 0.928D-02 0.572D-01-0.361D-01 + Coeff: -0.112D+00 0.634D-01-0.207D-01 0.207D-01 0.476D-02-0.682D-02 + Coeff: -0.146D+01 0.246D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=8.48D-05 DE= 3.96D-07 OVMax= 1.43D-04 + + Cycle 263 Pass 1 IDiag 3: + E= 89.1509336530498 Delta-E= 0.000000189195 Rises=F Damp=F + DIIS: error= 2.99D-05 at cycle 263 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.99D-05 + ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.57D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.588D-01-0.648D-01 0.161D-02 0.628D-02-0.153D-01 0.358D-02 + Coeff-Com: 0.831D-02 0.760D-03 0.121D-01-0.406D-02 0.102D+00-0.747D-01 + Coeff-Com: -0.846D-01 0.576D-01-0.316D-01 0.222D-01 0.778D-02-0.346D-02 + Coeff-Com: -0.126D+01 0.225D+01 + Coeff: 0.588D-01-0.648D-01 0.161D-02 0.628D-02-0.153D-01 0.358D-02 + Coeff: 0.831D-02 0.760D-03 0.121D-01-0.406D-02 0.102D+00-0.747D-01 + Coeff: -0.846D-01 0.576D-01-0.316D-01 0.222D-01 0.778D-02-0.346D-02 + Coeff: -0.126D+01 0.225D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=1.05D-04 DE= 1.89D-07 OVMax= 1.19D-04 + + Cycle 264 Pass 1 IDiag 3: + E= 89.1509334960338 Delta-E= -0.000000157016 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 264 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-01-0.378D-01 0.663D-02-0.397D-02-0.108D-01 0.865D-02 + Coeff-Com: 0.363D-02 0.178D-02 0.149D-01-0.187D-02 0.974D-01-0.750D-01 + Coeff-Com: -0.843D-01 0.575D-01-0.281D-01 0.207D-01 0.660D-02-0.422D-02 + Coeff-Com: 0.692D+00 0.306D+00 + Coeff: 0.302D-01-0.378D-01 0.663D-02-0.397D-02-0.108D-01 0.865D-02 + Coeff: 0.363D-02 0.178D-02 0.149D-01-0.187D-02 0.974D-01-0.750D-01 + Coeff: -0.843D-01 0.575D-01-0.281D-01 0.207D-01 0.660D-02-0.422D-02 + Coeff: 0.692D+00 0.306D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.13D-04 DE=-1.57D-07 OVMax= 1.90D-04 + + Cycle 265 Pass 1 IDiag 3: + E= 89.1509332099358 Delta-E= -0.000000286098 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 265 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.98D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.972D-01 0.779D-01 0.198D-01-0.715D-02-0.983D-02 0.151D-01 + Coeff-Com: -0.638D-02 0.225D-02 0.230D-01 0.353D-02 0.606D-01-0.428D-01 + Coeff-Com: -0.787D-01 0.361D-01-0.135D-01 0.232D-01 0.161D-02-0.665D-02 + Coeff-Com: 0.363D+01-0.263D+01 + Coeff: -0.972D-01 0.779D-01 0.198D-01-0.715D-02-0.983D-02 0.151D-01 + Coeff: -0.638D-02 0.225D-02 0.230D-01 0.353D-02 0.606D-01-0.428D-01 + Coeff: -0.787D-01 0.361D-01-0.135D-01 0.232D-01 0.161D-02-0.665D-02 + Coeff: 0.363D+01-0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-06 MaxDP=2.88D-04 DE=-2.86D-07 OVMax= 4.88D-04 + + Cycle 266 Pass 1 IDiag 3: + E= 89.1509338630585 Delta-E= 0.000000653123 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 266 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.86D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 1.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.440D-01-0.446D-01-0.157D-02-0.110D-02-0.126D-01 0.799D-02 + Coeff-Com: 0.728D-02-0.119D-02 0.186D-01 0.242D-02 0.549D-01-0.231D-01 + Coeff-Com: -0.118D+00 0.694D-01-0.203D-01 0.227D-01 0.367D-02-0.844D-02 + Coeff-Com: -0.361D+00 0.136D+01 + Coeff: 0.440D-01-0.446D-01-0.157D-02-0.110D-02-0.126D-01 0.799D-02 + Coeff: 0.728D-02-0.119D-02 0.186D-01 0.242D-02 0.549D-01-0.231D-01 + Coeff: -0.118D+00 0.694D-01-0.203D-01 0.227D-01 0.367D-02-0.844D-02 + Coeff: -0.361D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=1.03D-04 DE= 6.53D-07 OVMax= 1.04D-04 + + Cycle 267 Pass 1 IDiag 3: + E= 89.1509337238531 Delta-E= -0.000000139205 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 267 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.86D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D-01-0.480D-01 0.728D-02-0.753D-02-0.124D-01 0.140D-01 + Coeff-Com: 0.226D-02 0.969D-03 0.130D-01-0.274D-02 0.993D-01-0.763D-01 + Coeff-Com: -0.823D-01 0.583D-01-0.282D-01 0.208D-01 0.586D-02-0.404D-02 + Coeff-Com: 0.155D+00 0.844D+00 + Coeff: 0.413D-01-0.480D-01 0.728D-02-0.753D-02-0.124D-01 0.140D-01 + Coeff: 0.226D-02 0.969D-03 0.130D-01-0.274D-02 0.993D-01-0.763D-01 + Coeff: -0.823D-01 0.583D-01-0.282D-01 0.208D-01 0.586D-02-0.404D-02 + Coeff: 0.155D+00 0.844D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=1.61D-04 DE=-1.39D-07 OVMax= 1.90D-04 + + Cycle 268 Pass 1 IDiag 3: + E= 89.1509333604872 Delta-E= -0.000000363366 Rises=F Damp=F + DIIS: error= 2.92D-05 at cycle 268 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.87D-05 + ErrMax= 2.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.879D-01 0.924D-02-0.765D-02-0.326D-01 0.403D-01 + Coeff-Com: -0.527D-02 0.337D-03 0.179D-01 0.337D-02 0.730D-01-0.511D-01 + Coeff-Com: -0.964D-01 0.631D-01-0.299D-01 0.232D-01 0.462D-02-0.374D-02 + Coeff-Com: 0.297D+01-0.197D+01 + Coeff: 0.806D-01-0.879D-01 0.924D-02-0.765D-02-0.326D-01 0.403D-01 + Coeff: -0.527D-02 0.337D-03 0.179D-01 0.337D-02 0.730D-01-0.511D-01 + Coeff: -0.964D-01 0.631D-01-0.299D-01 0.232D-01 0.462D-02-0.374D-02 + Coeff: 0.297D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.03D-04 DE=-3.63D-07 OVMax= 3.94D-04 + + Cycle 269 Pass 1 IDiag 3: + E= 89.1509340617895 Delta-E= 0.000000701302 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 269 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.80D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.54D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.225D-01 0.102D-01 0.893D-02 0.951D-03-0.190D-01 0.156D-01 + Coeff-Com: 0.278D-02-0.202D-02 0.171D-01 0.697D-02 0.725D-01-0.483D-01 + Coeff-Com: -0.918D-01 0.483D-01-0.164D-01 0.202D-01 0.385D-02-0.636D-02 + Coeff-Com: -0.516D+00 0.151D+01 + Coeff: -0.225D-01 0.102D-01 0.893D-02 0.951D-03-0.190D-01 0.156D-01 + Coeff: 0.278D-02-0.202D-02 0.171D-01 0.697D-02 0.725D-01-0.483D-01 + Coeff: -0.918D-01 0.483D-01-0.164D-01 0.202D-01 0.385D-02-0.636D-02 + Coeff: -0.516D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=2.06D-05 DE= 7.01D-07 OVMax= 2.96D-05 + + Cycle 270 Pass 1 IDiag 3: + E= 89.1509340487801 Delta-E= -0.000000013009 Rises=F Damp=F + DIIS: error= 2.81D-05 at cycle 270 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.80D-05 + ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.903D-01-0.921D-01 0.371D-02-0.962D-02-0.118D-01 0.964D-02 + Coeff-Com: 0.924D-02 0.307D-02 0.372D-02-0.112D-01 0.122D+00-0.107D+00 + Coeff-Com: -0.465D-01 0.452D-01-0.318D-01 0.204D-01 0.673D-02-0.102D-02 + Coeff-Com: -0.258D+00 0.126D+01 + Coeff: 0.903D-01-0.921D-01 0.371D-02-0.962D-02-0.118D-01 0.964D-02 + Coeff: 0.924D-02 0.307D-02 0.372D-02-0.112D-01 0.122D+00-0.107D+00 + Coeff: -0.465D-01 0.452D-01-0.318D-01 0.204D-01 0.673D-02-0.102D-02 + Coeff: -0.258D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.81D-04 DE=-1.30D-08 OVMax= 1.88D-04 + + Cycle 271 Pass 1 IDiag 3: + E= 89.1509336616664 Delta-E= -0.000000387114 Rises=F Damp=F + DIIS: error= 2.86D-05 at cycle 271 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.81D-05 + ErrMax= 2.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 1.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D+00-0.190D+00-0.370D-02-0.363D-02-0.338D-01 0.259D-01 + Coeff-Com: 0.128D-01-0.254D-02 0.666D-02-0.831D-03 0.110D+00-0.917D-01 + Coeff-Com: -0.611D-01 0.386D-01-0.272D-01 0.215D-01 0.729D-02-0.173D-02 + Coeff-Com: 0.284D+01-0.184D+01 + Coeff: 0.196D+00-0.190D+00-0.370D-02-0.363D-02-0.338D-01 0.259D-01 + Coeff: 0.128D-01-0.254D-02 0.666D-02-0.831D-03 0.110D+00-0.917D-01 + Coeff: -0.611D-01 0.386D-01-0.272D-01 0.215D-01 0.729D-02-0.173D-02 + Coeff: 0.284D+01-0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.23D-06 MaxDP=3.41D-04 DE=-3.87D-07 OVMax= 3.62D-04 + + Cycle 272 Pass 1 IDiag 3: + E= 89.1509343871103 Delta-E= 0.000000725444 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 272 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.572D-01 0.360D-01 0.187D-01 0.319D-03-0.252D-01 0.241D-01 + Coeff-Com: -0.271D-02 0.406D-02 0.121D-01-0.100D-02 0.103D+00-0.901D-01 + Coeff-Com: -0.609D-01 0.422D-01-0.240D-01 0.223D-01 0.207D-02-0.199D-02 + Coeff-Com: -0.467D+00 0.146D+01 + Coeff: -0.572D-01 0.360D-01 0.187D-01 0.319D-03-0.252D-01 0.241D-01 + Coeff: -0.271D-02 0.406D-02 0.121D-01-0.100D-02 0.103D+00-0.901D-01 + Coeff: -0.609D-01 0.422D-01-0.240D-01 0.223D-01 0.207D-02-0.199D-02 + Coeff: -0.467D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.73D-07 MaxDP=1.74D-05 DE= 7.25D-07 OVMax= 2.65D-05 + + Cycle 273 Pass 1 IDiag 3: + E= 89.1509343478119 Delta-E= -0.000000039298 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 273 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.76D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.687D-01-0.707D-01 0.260D-02-0.661D-02-0.116D-01 0.592D-02 + Coeff-Com: 0.112D-01 0.179D-02 0.613D-02-0.957D-02 0.113D+00-0.941D-01 + Coeff-Com: -0.539D-01 0.435D-01-0.284D-01 0.195D-01 0.741D-02-0.228D-02 + Coeff-Com: -0.386D-01 0.104D+01 + Coeff: 0.687D-01-0.707D-01 0.260D-02-0.661D-02-0.116D-01 0.592D-02 + Coeff: 0.112D-01 0.179D-02 0.613D-02-0.957D-02 0.113D+00-0.941D-01 + Coeff: -0.539D-01 0.435D-01-0.284D-01 0.195D-01 0.741D-02-0.228D-02 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=1.75D-04 DE=-3.93D-08 OVMax= 1.88D-04 + + Cycle 274 Pass 1 IDiag 3: + E= 89.1509339667919 Delta-E= -0.000000381020 Rises=F Damp=F + DIIS: error= 2.83D-05 at cycle 274 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.78D-05 + ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.127D+00-0.381D-02-0.538D-03-0.300D-01 0.147D-01 + Coeff-Com: 0.188D-01-0.339D-02 0.852D-02-0.313D-02 0.988D-01-0.788D-01 + Coeff-Com: -0.551D-01 0.272D-01-0.194D-01 0.180D-01 0.887D-02-0.298D-02 + Coeff-Com: 0.275D+01-0.175D+01 + Coeff: 0.131D+00-0.127D+00-0.381D-02-0.538D-03-0.300D-01 0.147D-01 + Coeff: 0.188D-01-0.339D-02 0.852D-02-0.313D-02 0.988D-01-0.788D-01 + Coeff: -0.551D-01 0.272D-01-0.194D-01 0.180D-01 0.887D-02-0.298D-02 + Coeff: 0.275D+01-0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=3.10D-04 DE=-3.81D-07 OVMax= 3.52D-04 + + Cycle 275 Pass 1 IDiag 3: + E= 89.1509346415778 Delta-E= 0.000000674786 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 275 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.541D-02-0.835D-02 0.117D-01-0.916D-03-0.251D-01 0.241D-01 + Coeff-Com: 0.240D-03 0.309D-02 0.112D-01-0.244D-02 0.896D-01-0.709D-01 + Coeff-Com: -0.685D-01 0.476D-01-0.273D-01 0.238D-01 0.225D-02-0.217D-02 + Coeff-Com: -0.529D+00 0.153D+01 + Coeff: -0.541D-02-0.835D-02 0.117D-01-0.916D-03-0.251D-01 0.241D-01 + Coeff: 0.240D-03 0.309D-02 0.112D-01-0.244D-02 0.896D-01-0.709D-01 + Coeff: -0.685D-01 0.476D-01-0.273D-01 0.238D-01 0.225D-02-0.217D-02 + Coeff: -0.529D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.00D-05 DE= 6.75D-07 OVMax= 1.68D-05 + + Cycle 276 Pass 1 IDiag 3: + E= 89.1509346242947 Delta-E= -0.000000017283 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 276 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.74D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.690D-01-0.714D-01 0.236D-02-0.438D-02-0.113D-01 0.203D-02 + Coeff-Com: 0.135D-01 0.291D-02 0.548D-02-0.122D-01 0.118D+00-0.101D+00 + Coeff-Com: -0.476D-01 0.396D-01-0.271D-01 0.186D-01 0.776D-02-0.141D-02 + Coeff-Com: -0.263D+00 0.126D+01 + Coeff: 0.690D-01-0.714D-01 0.236D-02-0.438D-02-0.113D-01 0.203D-02 + Coeff: 0.135D-01 0.291D-02 0.548D-02-0.122D-01 0.118D+00-0.101D+00 + Coeff: -0.476D-01 0.396D-01-0.271D-01 0.186D-01 0.776D-02-0.141D-02 + Coeff: -0.263D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=1.76D-04 DE=-1.73D-08 OVMax= 1.87D-04 + + Cycle 277 Pass 1 IDiag 3: + E= 89.1509342432246 Delta-E= -0.000000381070 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 277 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.74D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.120D+00-0.179D-02 0.357D-02-0.323D-01 0.146D-01 + Coeff-Com: 0.186D-01-0.248D-02 0.927D-02-0.638D-02 0.109D+00-0.894D-01 + Coeff-Com: -0.539D-01 0.278D-01-0.201D-01 0.184D-01 0.841D-02-0.147D-02 + Coeff-Com: 0.268D+01-0.168D+01 + Coeff: 0.121D+00-0.120D+00-0.179D-02 0.357D-02-0.323D-01 0.146D-01 + Coeff: 0.186D-01-0.248D-02 0.927D-02-0.638D-02 0.109D+00-0.894D-01 + Coeff: -0.539D-01 0.278D-01-0.201D-01 0.184D-01 0.841D-02-0.147D-02 + Coeff: 0.268D+01-0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.91D-06 MaxDP=3.02D-04 DE=-3.81D-07 OVMax= 3.35D-04 + + Cycle 278 Pass 1 IDiag 3: + E= 89.1509348957106 Delta-E= 0.000000652486 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 278 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.46D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-01 0.409D-02 0.139D-01-0.712D-04-0.266D-01 0.224D-01 + Coeff-Com: 0.191D-02 0.401D-02 0.115D-01-0.506D-02 0.979D-01-0.836D-01 + Coeff-Com: -0.568D-01 0.390D-01-0.239D-01 0.219D-01 0.303D-02-0.152D-02 + Coeff-Com: -0.526D+00 0.152D+01 + Coeff: -0.196D-01 0.409D-02 0.139D-01-0.712D-04-0.266D-01 0.224D-01 + Coeff: 0.191D-02 0.401D-02 0.115D-01-0.506D-02 0.979D-01-0.836D-01 + Coeff: -0.568D-01 0.390D-01-0.239D-01 0.219D-01 0.303D-02-0.152D-02 + Coeff: -0.526D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=1.46D-05 DE= 6.52D-07 OVMax= 1.47D-05 + + Cycle 279 Pass 1 IDiag 3: + E= 89.1509348664649 Delta-E= -0.000000029246 Rises=F Damp=F + DIIS: error= 2.72D-05 at cycle 279 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.71D-05 + ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.609D-01-0.638D-01 0.267D-02-0.475D-02-0.118D-01 0.340D-02 + Coeff-Com: 0.131D-01 0.274D-02 0.657D-02-0.124D-01 0.114D+00-0.943D-01 + Coeff-Com: -0.542D-01 0.452D-01-0.297D-01 0.199D-01 0.692D-02-0.118D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: 0.609D-01-0.638D-01 0.267D-02-0.475D-02-0.118D-01 0.340D-02 + Coeff: 0.131D-01 0.274D-02 0.657D-02-0.124D-01 0.114D+00-0.943D-01 + Coeff: -0.542D-01 0.452D-01-0.297D-01 0.199D-01 0.692D-02-0.118D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.36D-06 MaxDP=1.75D-04 DE=-2.92D-08 OVMax= 1.87D-04 + + Cycle 280 Pass 1 IDiag 3: + E= 89.1509344881324 Delta-E= -0.000000378333 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 280 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.72D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.986D-01-0.983D-01-0.145D-02 0.202D-02-0.294D-01 0.125D-01 + Coeff-Com: 0.194D-01-0.224D-02 0.101D-01-0.790D-02 0.105D+00-0.841D-01 + Coeff-Com: -0.577D-01 0.337D-01-0.228D-01 0.194D-01 0.751D-02-0.120D-02 + Coeff-Com: 0.258D+01-0.158D+01 + Coeff: 0.986D-01-0.983D-01-0.145D-02 0.202D-02-0.294D-01 0.125D-01 + Coeff: 0.194D-01-0.224D-02 0.101D-01-0.790D-02 0.105D+00-0.841D-01 + Coeff: -0.577D-01 0.337D-01-0.228D-01 0.194D-01 0.751D-02-0.120D-02 + Coeff: 0.258D+01-0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.67D-06 MaxDP=2.81D-04 DE=-3.78D-07 OVMax= 3.15D-04 + + Cycle 281 Pass 1 IDiag 3: + E= 89.1509350954839 Delta-E= 0.000000607351 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 281 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-02-0.142D-01 0.101D-01-0.101D-02-0.241D-01 0.199D-01 + Coeff-Com: 0.421D-02 0.391D-02 0.114D-01-0.662D-02 0.974D-01-0.794D-01 + Coeff-Com: -0.652D-01 0.475D-01-0.281D-01 0.233D-01 0.278D-02-0.114D-02 + Coeff-Com: -0.590D+00 0.159D+01 + Coeff: 0.200D-02-0.142D-01 0.101D-01-0.101D-02-0.241D-01 0.199D-01 + Coeff: 0.421D-02 0.391D-02 0.114D-01-0.662D-02 0.974D-01-0.794D-01 + Coeff: -0.652D-01 0.475D-01-0.281D-01 0.233D-01 0.278D-02-0.114D-02 + Coeff: -0.590D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=1.09D-05 DE= 6.07D-07 OVMax= 1.73D-05 + + Cycle 282 Pass 1 IDiag 3: + E= 89.1509350829137 Delta-E= -0.000000012570 Rises=F Damp=F + DIIS: error= 2.70D-05 at cycle 282 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.69D-05 + ErrMax= 2.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-01-0.639D-01 0.329D-02-0.526D-02-0.122D-01 0.412D-02 + Coeff-Com: 0.128D-01 0.341D-02 0.685D-02-0.135D-01 0.115D+00-0.973D-01 + Coeff-Com: -0.498D-01 0.428D-01-0.295D-01 0.193D-01 0.705D-02-0.536D-03 + Coeff-Com: -0.353D+00 0.135D+01 + Coeff: 0.607D-01-0.639D-01 0.329D-02-0.526D-02-0.122D-01 0.412D-02 + Coeff: 0.128D-01 0.341D-02 0.685D-02-0.135D-01 0.115D+00-0.973D-01 + Coeff: -0.498D-01 0.428D-01-0.295D-01 0.193D-01 0.705D-02-0.536D-03 + Coeff: -0.353D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=1.75D-04 DE=-1.26D-08 OVMax= 1.88D-04 + + Cycle 283 Pass 1 IDiag 3: + E= 89.1509347064512 Delta-E= -0.000000376463 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 283 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.70D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.932D-01-0.949D-01 0.595D-03 0.144D-02-0.309D-01 0.162D-01 + Coeff-Com: 0.165D-01-0.408D-03 0.104D-01-0.871D-02 0.106D+00-0.883D-01 + Coeff-Com: -0.538D-01 0.329D-01-0.246D-01 0.202D-01 0.707D-02-0.431D-03 + Coeff-Com: 0.254D+01-0.154D+01 + Coeff: 0.932D-01-0.949D-01 0.595D-03 0.144D-02-0.309D-01 0.162D-01 + Coeff: 0.165D-01-0.408D-03 0.104D-01-0.871D-02 0.106D+00-0.883D-01 + Coeff: -0.538D-01 0.329D-01-0.246D-01 0.202D-01 0.707D-02-0.431D-03 + Coeff: 0.254D+01-0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=2.74D-04 DE=-3.76D-07 OVMax= 3.01D-04 + + Cycle 284 Pass 1 IDiag 3: + E= 89.1509352956637 Delta-E= 0.000000589213 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 284 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.67D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.292D-02-0.982D-02 0.107D-01-0.513D-03-0.253D-01 0.201D-01 + Coeff-Com: 0.480D-02 0.367D-02 0.120D-01-0.744D-02 0.973D-01-0.807D-01 + Coeff-Com: -0.592D-01 0.422D-01-0.272D-01 0.230D-01 0.274D-02-0.445D-03 + Coeff-Com: -0.595D+00 0.159D+01 + Coeff: -0.292D-02-0.982D-02 0.107D-01-0.513D-03-0.253D-01 0.201D-01 + Coeff: 0.480D-02 0.367D-02 0.120D-01-0.744D-02 0.973D-01-0.807D-01 + Coeff: -0.592D-01 0.422D-01-0.272D-01 0.230D-01 0.274D-02-0.445D-03 + Coeff: -0.595D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.60D-07 MaxDP=8.84D-06 DE= 5.89D-07 OVMax= 1.24D-05 + + Cycle 285 Pass 1 IDiag 3: + E= 89.1509352772746 Delta-E= -0.000000018389 Rises=F Damp=F + DIIS: error= 2.68D-05 at cycle 285 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.67D-05 + ErrMax= 2.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 1.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D-01-0.570D-01 0.393D-02-0.521D-02-0.126D-01 0.469D-02 + Coeff-Com: 0.125D-01 0.387D-02 0.769D-02-0.142D-01 0.114D+00-0.952D-01 + Coeff-Com: -0.535D-01 0.459D-01-0.308D-01 0.197D-01 0.665D-02-0.304D-03 + Coeff-Com: -0.247D+00 0.124D+01 + Coeff: 0.529D-01-0.570D-01 0.393D-02-0.521D-02-0.126D-01 0.469D-02 + Coeff: 0.125D-01 0.387D-02 0.769D-02-0.142D-01 0.114D+00-0.952D-01 + Coeff: -0.535D-01 0.459D-01-0.308D-01 0.197D-01 0.665D-02-0.304D-03 + Coeff: -0.247D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-06 MaxDP=1.74D-04 DE=-1.84D-08 OVMax= 1.86D-04 + + Cycle 286 Pass 1 IDiag 1: + E= 89.1509349018688 Delta-E= -0.000000375406 Rises=F Damp=F + DIIS: error= 2.74D-05 at cycle 286 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.68D-05 + ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.765D-01-0.792D-01 0.156D-02 0.747D-03-0.289D-01 0.147D-01 + Coeff-Com: 0.164D-01-0.173D-03 0.114D-01-0.992D-02 0.105D+00-0.856D-01 + Coeff-Com: -0.564D-01 0.363D-01-0.257D-01 0.200D-01 0.688D-02-0.204D-03 + Coeff-Com: 0.246D+01-0.147D+01 + Coeff: 0.765D-01-0.792D-01 0.156D-02 0.747D-03-0.289D-01 0.147D-01 + Coeff: 0.164D-01-0.173D-03 0.114D-01-0.992D-02 0.105D+00-0.856D-01 + Coeff: -0.564D-01 0.363D-01-0.257D-01 0.200D-01 0.688D-02-0.204D-03 + Coeff: 0.246D+01-0.147D+01 + RMSDP=3.44D-06 MaxDP=2.59D-04 DE=-3.75D-07 OVMax= 1.86D-04 + + Cycle 287 Pass 1 IDiag 3: + E= 89.1509354603686 Delta-E= 0.000000558500 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 287 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D-01-0.786D-02 0.193D-01-0.363D-03-0.411D-01 0.330D-01 + Coeff-Com: 0.423D-02 0.549D-02 0.187D-01-0.126D-01 0.113D+00-0.102D+00 + Coeff-Com: -0.563D-01 0.440D-01-0.342D-01 0.240D-01 0.241D-02 0.467D-02 + Coeff-Com: -0.186D+01 0.286D+01 + Coeff: -0.111D-01-0.786D-02 0.193D-01-0.363D-03-0.411D-01 0.330D-01 + Coeff: 0.423D-02 0.549D-02 0.187D-01-0.126D-01 0.113D+00-0.102D+00 + Coeff: -0.563D-01 0.440D-01-0.342D-01 0.240D-01 0.241D-02 0.467D-02 + Coeff: -0.186D+01 0.286D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.12D-04 DE= 5.58D-07 OVMax= 3.49D-04 + + Cycle 288 Pass 1 IDiag 3: + E= 89.1509361194703 Delta-E= 0.000000659102 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 288 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.197D-01 0.577D-02 0.386D-03-0.198D-01 0.949D-02 + Coeff-Com: 0.104D-01 0.305D-02 0.163D-01-0.116D-01 0.946D-01-0.779D-01 + Coeff-Com: -0.594D-01 0.409D-01-0.264D-01 0.237D-01 0.304D-02-0.139D-02 + Coeff-Com: -0.114D+00 0.111D+01 + Coeff: 0.113D-01-0.197D-01 0.577D-02 0.386D-03-0.198D-01 0.949D-02 + Coeff: 0.104D-01 0.305D-02 0.163D-01-0.116D-01 0.946D-01-0.779D-01 + Coeff: -0.594D-01 0.409D-01-0.264D-01 0.237D-01 0.304D-02-0.139D-02 + Coeff: -0.114D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.83D-06 MaxDP=1.33D-04 DE= 6.59D-07 OVMax= 1.40D-04 + + Cycle 289 Pass 1 IDiag 3: + E= 89.1509358330031 Delta-E= -0.000000286467 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 289 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.58D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01-0.281D-01 0.718D-02-0.278D-02-0.162D-01 0.889D-02 + Coeff-Com: 0.876D-02 0.387D-02 0.145D-01-0.125D-01 0.103D+00-0.861D-01 + Coeff-Com: -0.591D-01 0.450D-01-0.291D-01 0.234D-01 0.347D-02-0.105D-02 + Coeff-Com: 0.524D+00 0.473D+00 + Coeff: 0.198D-01-0.281D-01 0.718D-02-0.278D-02-0.162D-01 0.889D-02 + Coeff: 0.876D-02 0.387D-02 0.145D-01-0.125D-01 0.103D+00-0.861D-01 + Coeff: -0.591D-01 0.450D-01-0.291D-01 0.234D-01 0.347D-02-0.105D-02 + Coeff: 0.524D+00 0.473D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.32D-06 MaxDP=9.96D-05 DE=-2.86D-07 OVMax= 1.04D-04 + + Cycle 290 Pass 1 IDiag 3: + E= 89.1509356223532 Delta-E= -0.000000210650 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 290 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.63D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-01-0.458D-01 0.840D-02-0.388D-02-0.186D-01 0.109D-01 + Coeff-Com: 0.987D-02 0.227D-02 0.168D-01-0.147D-01 0.113D+00-0.951D-01 + Coeff-Com: -0.563D-01 0.397D-01-0.298D-01 0.260D-01 0.253D-02-0.113D-03 + Coeff-Com: 0.248D+01-0.148D+01 + Coeff: 0.376D-01-0.458D-01 0.840D-02-0.388D-02-0.186D-01 0.109D-01 + Coeff: 0.987D-02 0.227D-02 0.168D-01-0.147D-01 0.113D+00-0.951D-01 + Coeff: -0.563D-01 0.397D-01-0.298D-01 0.260D-01 0.253D-02-0.113D-03 + Coeff: 0.248D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.66D-07 MaxDP=7.86D-05 DE=-2.11D-07 OVMax= 8.82D-05 + + Cycle 291 Pass 1 IDiag 3: + E= 89.1509357849418 Delta-E= 0.000000162589 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 291 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.229D-01 0.102D-01 0.970D-02-0.392D-02-0.110D-01 0.488D-02 + Coeff-Com: 0.975D-02 0.522D-02 0.148D-01-0.170D-01 0.107D+00-0.828D-01 + Coeff-Com: -0.594D-01 0.415D-01-0.283D-01 0.213D-01 0.374D-02-0.307D-04 + Coeff-Com: -0.296D+01 0.396D+01 + Coeff: -0.229D-01 0.102D-01 0.970D-02-0.392D-02-0.110D-01 0.488D-02 + Coeff: 0.975D-02 0.522D-02 0.148D-01-0.170D-01 0.107D+00-0.828D-01 + Coeff: -0.594D-01 0.415D-01-0.283D-01 0.213D-01 0.374D-02-0.307D-04 + Coeff: -0.296D+01 0.396D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.36D-07 MaxDP=6.26D-05 DE= 1.63D-07 OVMax= 8.18D-05 + + Cycle 292 Pass 1 IDiag 3: + E= 89.1509359071806 Delta-E= 0.000000122239 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 292 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.439D-01-0.444D-01 0.371D-02-0.995D-02 0.159D-02-0.390D-02 + Coeff-Com: 0.736D-02 0.215D-03 0.122D-01-0.821D-02 0.907D-01-0.771D-01 + Coeff-Com: -0.666D-01 0.674D-01-0.363D-01 0.209D-01 0.279D-02-0.211D-02 + Coeff-Com: -0.258D+01 0.357D+01 + Coeff: 0.439D-01-0.444D-01 0.371D-02-0.995D-02 0.159D-02-0.390D-02 + Coeff: 0.736D-02 0.215D-03 0.122D-01-0.821D-02 0.907D-01-0.771D-01 + Coeff: -0.666D-01 0.674D-01-0.363D-01 0.209D-01 0.279D-02-0.211D-02 + Coeff: -0.258D+01 0.357D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.56D-06 MaxDP=1.27D-04 DE= 1.22D-07 OVMax= 2.00D-04 + + Cycle 293 Pass 1 IDiag 3: + E= 89.1509358777612 Delta-E= -0.000000029419 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 293 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.357D-03-0.356D-02 0.859D-04-0.355D-02 0.867D-02-0.103D-01 + Coeff-Com: 0.735D-02 0.129D-02 0.948D-02-0.167D-03 0.647D-01-0.512D-01 + Coeff-Com: -0.721D-01 0.579D-01-0.234D-01 0.178D-01 0.595D-02-0.798D-02 + Coeff-Com: -0.463D+00 0.146D+01 + Coeff: -0.357D-03-0.356D-02 0.859D-04-0.355D-02 0.867D-02-0.103D-01 + Coeff: 0.735D-02 0.129D-02 0.948D-02-0.167D-03 0.647D-01-0.512D-01 + Coeff: -0.721D-01 0.579D-01-0.234D-01 0.178D-01 0.595D-02-0.798D-02 + Coeff: -0.463D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=1.72D-04 DE=-2.94D-08 OVMax= 1.60D-04 + + Cycle 294 Pass 1 IDiag 3: + E= 89.1509355371072 Delta-E= -0.000000340654 Rises=F Damp=F + DIIS: error= 2.65D-05 at cycle 294 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.374D-01 0.299D-01 0.160D-02 0.130D-02 0.122D-02-0.965D-02 + Coeff-Com: 0.121D-01 0.130D-02 0.118D-01-0.175D-02 0.632D-01-0.499D-01 + Coeff-Com: -0.727D-01 0.563D-01-0.228D-01 0.179D-01 0.592D-02-0.739D-02 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: -0.374D-01 0.299D-01 0.160D-02 0.130D-02 0.122D-02-0.965D-02 + Coeff: 0.121D-01 0.130D-02 0.118D-01-0.175D-02 0.632D-01-0.499D-01 + Coeff: -0.727D-01 0.563D-01-0.228D-01 0.179D-01 0.592D-02-0.739D-02 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=2.33D-04 DE=-3.41D-07 OVMax= 2.78D-04 + + Cycle 295 Pass 1 IDiag 3: + E= 89.1509360040118 Delta-E= 0.000000466905 Rises=F Damp=F + DIIS: error= 2.62D-05 at cycle 295 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.62D-05 + ErrMax= 2.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D-01-0.350D-01 0.461D-02-0.516D-02-0.589D-02-0.697D-03 + Coeff-Com: 0.122D-01-0.252D-03 0.138D-01-0.746D-02 0.109D+00-0.958D-01 + Coeff-Com: -0.687D-01 0.582D-01-0.297D-01 0.218D-01 0.541D-02-0.419D-02 + Coeff-Com: -0.530D+00 0.153D+01 + Coeff: 0.294D-01-0.350D-01 0.461D-02-0.516D-02-0.589D-02-0.697D-03 + Coeff: 0.122D-01-0.252D-03 0.138D-01-0.746D-02 0.109D+00-0.958D-01 + Coeff: -0.687D-01 0.582D-01-0.297D-01 0.218D-01 0.541D-02-0.419D-02 + Coeff: -0.530D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=4.45D-05 DE= 4.67D-07 OVMax= 6.60D-05 + + Cycle 296 Pass 1 IDiag 3: + E= 89.1509359099045 Delta-E= -0.000000094107 Rises=F Damp=F + DIIS: error= 2.64D-05 at cycle 296 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.62D-05 + ErrMax= 2.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.503D-01-0.521D-01 0.127D-02-0.687D-02 0.713D-03-0.315D-02 + Coeff-Com: 0.888D-02-0.161D-02 0.148D-01-0.112D-02 0.100D+00-0.896D-01 + Coeff-Com: -0.745D-01 0.608D-01-0.280D-01 0.224D-01 0.505D-02-0.665D-02 + Coeff-Com: 0.223D+01-0.124D+01 + Coeff: 0.503D-01-0.521D-01 0.127D-02-0.687D-02 0.713D-03-0.315D-02 + Coeff: 0.888D-02-0.161D-02 0.148D-01-0.112D-02 0.100D+00-0.896D-01 + Coeff: -0.745D-01 0.608D-01-0.280D-01 0.224D-01 0.505D-02-0.665D-02 + Coeff: 0.223D+01-0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=9.12D-05 DE=-9.41D-08 OVMax= 1.46D-04 + + Cycle 297 Pass 1 IDiag 3: + E= 89.1509357873001 Delta-E= -0.000000122604 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 297 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-01-0.241D-01 0.556D-02-0.566D-02-0.180D-02-0.144D-02 + Coeff-Com: 0.815D-02 0.230D-02 0.978D-02-0.831D-02 0.950D-01-0.780D-01 + Coeff-Com: -0.680D-01 0.601D-01-0.309D-01 0.201D-01 0.513D-02-0.354D-02 + Coeff-Com: 0.279D+00 0.719D+00 + Coeff: 0.176D-01-0.241D-01 0.556D-02-0.566D-02-0.180D-02-0.144D-02 + Coeff: 0.815D-02 0.230D-02 0.978D-02-0.831D-02 0.950D-01-0.780D-01 + Coeff: -0.680D-01 0.601D-01-0.309D-01 0.201D-01 0.513D-02-0.354D-02 + Coeff: 0.279D+00 0.719D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-06 MaxDP=1.51D-04 DE=-1.23D-07 OVMax= 1.72D-04 + + Cycle 298 Pass 1 IDiag 3: + E= 89.1509354762338 Delta-E= -0.000000311066 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 298 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.63D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-03-0.981D-02 0.291D-02 0.395D-02-0.592D-02-0.128D-02 + Coeff-Com: 0.861D-02-0.561D-04 0.169D-01-0.309D-02 0.681D-01-0.484D-01 + Coeff-Com: -0.105D+00 0.874D-01-0.341D-01 0.234D-01 0.189D-02-0.536D-02 + Coeff-Com: 0.354D+01-0.254D+01 + Coeff: 0.806D-03-0.981D-02 0.291D-02 0.395D-02-0.592D-02-0.128D-02 + Coeff: 0.861D-02-0.561D-04 0.169D-01-0.309D-02 0.681D-01-0.484D-01 + Coeff: -0.105D+00 0.874D-01-0.341D-01 0.234D-01 0.189D-02-0.536D-02 + Coeff: 0.354D+01-0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.63D-06 MaxDP=3.66D-04 DE=-3.11D-07 OVMax= 4.44D-04 + + Cycle 299 Pass 1 IDiag 3: + E= 89.1509362428742 Delta-E= 0.000000766640 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 299 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-01-0.196D-01 0.401D-02 0.560D-03-0.827D-02 0.450D-02 + Coeff-Com: 0.223D-02 0.696D-03 0.171D-01 0.226D-02 0.654D-01-0.514D-01 + Coeff-Com: -0.892D-01 0.635D-01-0.219D-01 0.220D-01 0.202D-02-0.683D-02 + Coeff-Com: -0.413D+00 0.141D+01 + Coeff: 0.135D-01-0.196D-01 0.401D-02 0.560D-03-0.827D-02 0.450D-02 + Coeff: 0.223D-02 0.696D-03 0.171D-01 0.226D-02 0.654D-01-0.514D-01 + Coeff: -0.892D-01 0.635D-01-0.219D-01 0.220D-01 0.202D-02-0.683D-02 + Coeff: -0.413D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=1.58D-05 DE= 7.67D-07 OVMax= 2.70D-05 + + Cycle 300 Pass 1 IDiag 3: + E= 89.1509362347215 Delta-E= -0.000000008153 Rises=F Damp=F + DIIS: error= 2.54D-05 at cycle 300 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.54D-05 + ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.653D-01-0.688D-01 0.393D-02-0.699D-02-0.703D-02 0.284D-02 + Coeff-Com: 0.103D-01 0.222D-02 0.394D-02-0.124D-01 0.115D+00-0.968D-01 + Coeff-Com: -0.506D-01 0.482D-01-0.315D-01 0.196D-01 0.652D-02-0.211D-02 + Coeff-Com: -0.402D+00 0.140D+01 + Coeff: 0.653D-01-0.688D-01 0.393D-02-0.699D-02-0.703D-02 0.284D-02 + Coeff: 0.103D-01 0.222D-02 0.394D-02-0.124D-01 0.115D+00-0.968D-01 + Coeff: -0.506D-01 0.482D-01-0.315D-01 0.196D-01 0.652D-02-0.211D-02 + Coeff: -0.402D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-06 MaxDP=1.75D-04 DE=-8.15D-09 OVMax= 1.83D-04 + + Cycle 301 Pass 1 IDiag 3: + E= 89.1509358951180 Delta-E= -0.000000339604 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 301 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.54D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.28D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00-0.129D+00-0.117D-02-0.483D-03-0.192D-01 0.683D-02 + Coeff-Com: 0.164D-01-0.342D-02 0.856D-02-0.623D-02 0.107D+00-0.894D-01 + Coeff-Com: -0.659D-01 0.516D-01-0.286D-01 0.203D-01 0.691D-02-0.332D-02 + Coeff-Com: 0.280D+01-0.180D+01 + Coeff: 0.131D+00-0.129D+00-0.117D-02-0.483D-03-0.192D-01 0.683D-02 + Coeff: 0.164D-01-0.342D-02 0.856D-02-0.623D-02 0.107D+00-0.894D-01 + Coeff: -0.659D-01 0.516D-01-0.286D-01 0.203D-01 0.691D-02-0.332D-02 + Coeff: 0.280D+01-0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.96D-06 MaxDP=3.24D-04 DE=-3.40D-07 OVMax= 2.98D-04 + + Cycle 302 Pass 1 IDiag 3: + E= 89.1509365209104 Delta-E= 0.000000625792 Rises=F Damp=F + DIIS: error= 2.51D-05 at cycle 302 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.51D-05 + ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-01 0.137D-01 0.155D-01-0.720D-03-0.153D-01 0.114D-01 + Coeff-Com: 0.135D-02 0.192D-02 0.127D-01-0.621D-02 0.105D+00-0.917D-01 + Coeff-Com: -0.598D-01 0.492D-01-0.282D-01 0.245D-01 0.124D-02-0.320D-02 + Coeff-Com: -0.449D+00 0.145D+01 + Coeff: -0.302D-01 0.137D-01 0.155D-01-0.720D-03-0.153D-01 0.114D-01 + Coeff: 0.135D-02 0.192D-02 0.127D-01-0.621D-02 0.105D+00-0.917D-01 + Coeff: -0.598D-01 0.492D-01-0.282D-01 0.245D-01 0.124D-02-0.320D-02 + Coeff: -0.449D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.31D-07 MaxDP=2.20D-05 DE= 6.26D-07 OVMax= 3.72D-05 + + Cycle 303 Pass 1 IDiag 3: + E= 89.1509364715303 Delta-E= -0.000000049380 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 303 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.51D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-01-0.427D-01 0.460D-02-0.506D-02-0.689D-02 0.216D-02 + Coeff-Com: 0.848D-02 0.222D-02 0.804D-02-0.961D-02 0.102D+00-0.845D-01 + Coeff-Com: -0.580D-01 0.504D-01-0.293D-01 0.206D-01 0.524D-02-0.336D-02 + Coeff-Com: 0.239D+00 0.759D+00 + Coeff: 0.379D-01-0.427D-01 0.460D-02-0.506D-02-0.689D-02 0.216D-02 + Coeff: 0.848D-02 0.222D-02 0.804D-02-0.961D-02 0.102D+00-0.845D-01 + Coeff: -0.580D-01 0.504D-01-0.293D-01 0.206D-01 0.524D-02-0.336D-02 + Coeff: 0.239D+00 0.759D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.05D-06 MaxDP=1.62D-04 DE=-4.94D-08 OVMax= 1.59D-04 + + Cycle 304 Pass 1 IDiag 3: + E= 89.1509361499984 Delta-E= -0.000000321532 Rises=F Damp=F + DIIS: error= 2.57D-05 at cycle 304 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.53D-05 + ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 1.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.887D-01-0.870D-01-0.150D-02-0.145D-02-0.159D-01 0.411D-02 + Coeff-Com: 0.146D-01-0.103D-02 0.108D-01-0.823D-02 0.898D-01-0.730D-01 + Coeff-Com: -0.584D-01 0.421D-01-0.236D-01 0.196D-01 0.633D-02-0.434D-02 + Coeff-Com: 0.281D+01-0.181D+01 + Coeff: 0.887D-01-0.870D-01-0.150D-02-0.145D-02-0.159D-01 0.411D-02 + Coeff: 0.146D-01-0.103D-02 0.108D-01-0.823D-02 0.898D-01-0.730D-01 + Coeff: -0.584D-01 0.421D-01-0.236D-01 0.196D-01 0.633D-02-0.434D-02 + Coeff: 0.281D+01-0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-06 MaxDP=2.93D-04 DE=-3.22D-07 OVMax= 2.95D-04 + + Cycle 305 Pass 1 IDiag 3: + E= 89.1509367275530 Delta-E= 0.000000577555 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 305 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.50D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.29D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-01-0.231D-01 0.881D-02-0.346D-02-0.128D-01 0.110D-01 + Coeff-Com: 0.369D-02 0.285D-02 0.115D-01-0.645D-02 0.929D-01-0.764D-01 + Coeff-Com: -0.741D-01 0.641D-01-0.335D-01 0.250D-01 0.175D-02-0.315D-02 + Coeff-Com: -0.543D+00 0.154D+01 + Coeff: 0.132D-01-0.231D-01 0.881D-02-0.346D-02-0.128D-01 0.110D-01 + Coeff: 0.369D-02 0.285D-02 0.115D-01-0.645D-02 0.929D-01-0.764D-01 + Coeff: -0.741D-01 0.641D-01-0.335D-01 0.250D-01 0.175D-02-0.315D-02 + Coeff: -0.543D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=8.16D-06 DE= 5.78D-07 OVMax= 1.89D-05 + + Cycle 306 Pass 1 IDiag 3: + E= 89.1509367119379 Delta-E= -0.000000015615 Rises=F Damp=F + DIIS: error= 2.51D-05 at cycle 306 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.50D-05 + ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.533D-01 0.420D-02-0.529D-02-0.824D-02 0.183D-02 + Coeff-Com: 0.107D-01 0.339D-02 0.677D-02-0.131D-01 0.102D+00-0.850D-01 + Coeff-Com: -0.493D-01 0.431D-01-0.278D-01 0.185D-01 0.623D-02-0.167D-02 + Coeff-Com: -0.242D+00 0.124D+01 + Coeff: 0.494D-01-0.533D-01 0.420D-02-0.529D-02-0.824D-02 0.183D-02 + Coeff: 0.107D-01 0.339D-02 0.677D-02-0.131D-01 0.102D+00-0.850D-01 + Coeff: -0.493D-01 0.431D-01-0.278D-01 0.185D-01 0.623D-02-0.167D-02 + Coeff: -0.242D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-06 MaxDP=1.69D-04 DE=-1.56D-08 OVMax= 1.74D-04 + + Cycle 307 Pass 1 IDiag 3: + E= 89.1509363736668 Delta-E= -0.000000338271 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 307 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.51D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-01-0.832D-01 0.292D-02-0.647D-03-0.200D-01 0.719D-02 + Coeff-Com: 0.150D-01-0.583D-03 0.105D-01-0.106D-01 0.954D-01-0.792D-01 + Coeff-Com: -0.516D-01 0.370D-01-0.244D-01 0.192D-01 0.658D-02-0.223D-02 + Coeff-Com: 0.266D+01-0.167D+01 + Coeff: 0.806D-01-0.832D-01 0.292D-02-0.647D-03-0.200D-01 0.719D-02 + Coeff: 0.150D-01-0.583D-03 0.105D-01-0.106D-01 0.954D-01-0.792D-01 + Coeff: -0.516D-01 0.370D-01-0.244D-01 0.192D-01 0.658D-02-0.223D-02 + Coeff: 0.266D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=2.86D-04 DE=-3.38D-07 OVMax= 2.97D-04 + + Cycle 308 Pass 1 IDiag 3: + E= 89.1509369472051 Delta-E= 0.000000573538 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 308 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.48D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.27D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.752D-02-0.494D-02 0.117D-01-0.196D-02-0.167D-01 0.120D-01 + Coeff-Com: 0.425D-02 0.374D-02 0.122D-01-0.917D-02 0.931D-01-0.787D-01 + Coeff-Com: -0.598D-01 0.492D-01-0.285D-01 0.230D-01 0.222D-02-0.212D-02 + Coeff-Com: -0.537D+00 0.154D+01 + Coeff: -0.752D-02-0.494D-02 0.117D-01-0.196D-02-0.167D-01 0.120D-01 + Coeff: 0.425D-02 0.374D-02 0.122D-01-0.917D-02 0.931D-01-0.787D-01 + Coeff: -0.598D-01 0.492D-01-0.285D-01 0.230D-01 0.222D-02-0.212D-02 + Coeff: -0.537D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.83D-07 MaxDP=1.25D-05 DE= 5.74D-07 OVMax= 1.38D-05 + + Cycle 309 Pass 1 IDiag 3: + E= 89.1509369254682 Delta-E= -0.000000021737 Rises=F Damp=F + DIIS: error= 2.49D-05 at cycle 309 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.48D-05 + ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.602D-01-0.623D-01 0.250D-02-0.668D-02-0.861D-02 0.324D-02 + Coeff-Com: 0.111D-01 0.371D-02 0.718D-02-0.134D-01 0.986D-01-0.804D-01 + Coeff-Com: -0.553D-01 0.502D-01-0.319D-01 0.202D-01 0.531D-02-0.111D-02 + Coeff-Com: -0.219D+00 0.122D+01 + Coeff: 0.602D-01-0.623D-01 0.250D-02-0.668D-02-0.861D-02 0.324D-02 + Coeff: 0.111D-01 0.371D-02 0.718D-02-0.134D-01 0.986D-01-0.804D-01 + Coeff: -0.553D-01 0.502D-01-0.319D-01 0.202D-01 0.531D-02-0.111D-02 + Coeff: -0.219D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=1.69D-04 DE=-2.17D-08 OVMax= 1.75D-04 + + Cycle 310 Pass 1 IDiag 3: + E= 89.1509365869779 Delta-E= -0.000000338490 Rises=F Damp=F + DIIS: error= 2.53D-05 at cycle 310 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.49D-05 + ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.962D-01-0.955D-01 0.335D-03-0.373D-02-0.195D-01 0.889D-02 + Coeff-Com: 0.150D-01 0.665D-03 0.109D-01-0.117D-01 0.944D-01-0.784D-01 + Coeff-Com: -0.563D-01 0.451D-01-0.290D-01 0.212D-01 0.484D-02-0.104D-02 + Coeff-Com: 0.254D+01-0.155D+01 + Coeff: 0.962D-01-0.955D-01 0.335D-03-0.373D-02-0.195D-01 0.889D-02 + Coeff: 0.150D-01 0.665D-03 0.109D-01-0.117D-01 0.944D-01-0.784D-01 + Coeff: -0.563D-01 0.451D-01-0.290D-01 0.212D-01 0.484D-02-0.104D-02 + Coeff: 0.254D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.45D-06 MaxDP=2.67D-04 DE=-3.38D-07 OVMax= 2.74D-04 + + Cycle 311 Pass 1 IDiag 3: + E= 89.1509371195189 Delta-E= 0.000000532541 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 311 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.47D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.26D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.380D-02-0.140D-01 0.845D-02-0.280D-02-0.150D-01 0.102D-01 + Coeff-Com: 0.716D-02 0.407D-02 0.117D-01-0.106D-01 0.889D-01-0.728D-01 + Coeff-Com: -0.591D-01 0.475D-01-0.288D-01 0.227D-01 0.266D-02-0.165D-02 + Coeff-Com: -0.595D+00 0.159D+01 + Coeff: 0.380D-02-0.140D-01 0.845D-02-0.280D-02-0.150D-01 0.102D-01 + Coeff: 0.716D-02 0.407D-02 0.117D-01-0.106D-01 0.889D-01-0.728D-01 + Coeff: -0.591D-01 0.475D-01-0.288D-01 0.227D-01 0.266D-02-0.165D-02 + Coeff: -0.595D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=7.91D-06 DE= 5.33D-07 OVMax= 1.75D-05 + + Cycle 312 Pass 1 IDiag 3: + E= 89.1509371064958 Delta-E= -0.000000013023 Rises=F Damp=F + DIIS: error= 2.48D-05 at cycle 312 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.47D-05 + ErrMax= 2.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-01-0.584D-01 0.348D-02-0.683D-02-0.921D-02 0.409D-02 + Coeff-Com: 0.106D-01 0.420D-02 0.769D-02-0.143D-01 0.996D-01-0.811D-01 + Coeff-Com: -0.559D-01 0.514D-01-0.329D-01 0.203D-01 0.502D-02-0.489D-03 + Coeff-Com: -0.366D+00 0.136D+01 + Coeff: 0.554D-01-0.584D-01 0.348D-02-0.683D-02-0.921D-02 0.409D-02 + Coeff: 0.106D-01 0.420D-02 0.769D-02-0.143D-01 0.996D-01-0.811D-01 + Coeff: -0.559D-01 0.514D-01-0.329D-01 0.203D-01 0.502D-02-0.489D-03 + Coeff: -0.366D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.68D-04 DE=-1.30D-08 OVMax= 1.81D-04 + + Cycle 313 Pass 1 IDiag 3: + E= 89.1509367688277 Delta-E= -0.000000337668 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 313 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.48D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.819D-01-0.833D-01 0.173D-02-0.324D-02-0.200D-01 0.994D-02 + Coeff-Com: 0.144D-01 0.107D-02 0.110D-01-0.123D-01 0.925D-01-0.763D-01 + Coeff-Com: -0.552D-01 0.451D-01-0.307D-01 0.219D-01 0.438D-02-0.384D-03 + Coeff-Com: 0.246D+01-0.146D+01 + Coeff: 0.819D-01-0.833D-01 0.173D-02-0.324D-02-0.200D-01 0.994D-02 + Coeff: 0.144D-01 0.107D-02 0.110D-01-0.123D-01 0.925D-01-0.763D-01 + Coeff: -0.552D-01 0.451D-01-0.307D-01 0.219D-01 0.438D-02-0.384D-03 + Coeff: 0.246D+01-0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-06 MaxDP=2.51D-04 DE=-3.38D-07 OVMax= 2.57D-04 + + Cycle 314 Pass 1 IDiag 3: + E= 89.1509372701812 Delta-E= 0.000000501353 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 314 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-02-0.182D-01 0.892D-02-0.373D-02-0.155D-01 0.113D-01 + Coeff-Com: 0.635D-02 0.474D-02 0.122D-01-0.119D-01 0.933D-01-0.778D-01 + Coeff-Com: -0.525D-01 0.409D-01-0.277D-01 0.223D-01 0.276D-02-0.111D-02 + Coeff-Com: -0.633D+00 0.163D+01 + Coeff: 0.806D-02-0.182D-01 0.892D-02-0.373D-02-0.155D-01 0.113D-01 + Coeff: 0.635D-02 0.474D-02 0.122D-01-0.119D-01 0.933D-01-0.778D-01 + Coeff: -0.525D-01 0.409D-01-0.277D-01 0.223D-01 0.276D-02-0.111D-02 + Coeff: -0.633D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=7.03D-06 DE= 5.01D-07 OVMax= 1.49D-05 + + Cycle 315 Pass 1 IDiag 3: + E= 89.1509372581149 Delta-E= -0.000000012066 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 315 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.46D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-01-0.506D-01 0.406D-02-0.658D-02-0.939D-02 0.385D-02 + Coeff-Com: 0.112D-01 0.419D-02 0.819D-02-0.147D-01 0.965D-01-0.775D-01 + Coeff-Com: -0.598D-01 0.558D-01-0.346D-01 0.209D-01 0.453D-02-0.137D-03 + Coeff-Com: -0.356D+00 0.135D+01 + Coeff: 0.469D-01-0.506D-01 0.406D-02-0.658D-02-0.939D-02 0.385D-02 + Coeff: 0.112D-01 0.419D-02 0.819D-02-0.147D-01 0.965D-01-0.775D-01 + Coeff: -0.598D-01 0.558D-01-0.346D-01 0.209D-01 0.453D-02-0.137D-03 + Coeff: -0.356D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.68D-04 DE=-1.21D-08 OVMax= 1.78D-04 + + Cycle 316 Pass 1 IDiag 1: + E= 89.1509369213481 Delta-E= -0.000000336767 Rises=F Damp=F + DIIS: error= 2.50D-05 at cycle 316 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.47D-05 + ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.573D-01-0.614D-01 0.445D-02-0.358D-02-0.194D-01 0.101D-01 + Coeff-Com: 0.131D-01 0.211D-02 0.119D-01-0.138D-01 0.937D-01-0.769D-01 + Coeff-Com: -0.566D-01 0.470D-01-0.313D-01 0.219D-01 0.400D-02 0.304D-04 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.573D-01-0.614D-01 0.445D-02-0.358D-02-0.194D-01 0.101D-01 + Coeff: 0.131D-01 0.211D-02 0.119D-01-0.138D-01 0.937D-01-0.769D-01 + Coeff: -0.566D-01 0.470D-01-0.313D-01 0.219D-01 0.400D-02 0.304D-04 + Coeff: 0.236D+01-0.136D+01 + RMSDP=3.07D-06 MaxDP=2.33D-04 DE=-3.37D-07 OVMax= 1.78D-04 + + Cycle 317 Pass 1 IDiag 3: + E= 89.1509373868030 Delta-E= 0.000000465455 Rises=F Damp=F + DIIS: error= 2.46D-05 at cycle 317 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.46D-05 + ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 1.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.324D-02-0.166D-01 0.130D-01-0.135D-02-0.268D-01 0.179D-01 + Coeff-Com: 0.854D-02 0.477D-02 0.162D-01-0.158D-01 0.101D+00-0.877D-01 + Coeff-Com: -0.567D-01 0.497D-01-0.332D-01 0.222D-01 0.231D-02 0.270D-02 + Coeff-Com: -0.166D+01 0.266D+01 + Coeff: 0.324D-02-0.166D-01 0.130D-01-0.135D-02-0.268D-01 0.179D-01 + Coeff: 0.854D-02 0.477D-02 0.162D-01-0.158D-01 0.101D+00-0.877D-01 + Coeff: -0.567D-01 0.497D-01-0.332D-01 0.222D-01 0.231D-02 0.270D-02 + Coeff: -0.166D+01 0.266D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.79D-06 MaxDP=2.22D-04 DE= 4.65D-07 OVMax= 2.27D-04 + + Cycle 318 Pass 1 IDiag 3: + E= 89.1509378229130 Delta-E= 0.000000436110 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 318 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.41D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.21D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.260D-01-0.326D-01 0.546D-02-0.378D-02-0.148D-01 0.914D-02 + Coeff-Com: 0.843D-02 0.384D-02 0.162D-01-0.128D-01 0.892D-01-0.730D-01 + Coeff-Com: -0.711D-01 0.614D-01-0.343D-01 0.242D-01 0.251D-02-0.143D-02 + Coeff-Com: -0.456D+00 0.145D+01 + Coeff: 0.260D-01-0.326D-01 0.546D-02-0.378D-02-0.148D-01 0.914D-02 + Coeff: 0.843D-02 0.384D-02 0.162D-01-0.128D-01 0.892D-01-0.730D-01 + Coeff: -0.711D-01 0.614D-01-0.343D-01 0.242D-01 0.251D-02-0.143D-02 + Coeff: -0.456D+00 0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.58D-07 MaxDP=6.10D-05 DE= 4.36D-07 OVMax= 8.62D-05 + + Cycle 319 Pass 1 IDiag 3: + E= 89.1509376947970 Delta-E= -0.000000128116 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 319 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.41D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.354D-01 0.612D-02-0.660D-02-0.103D-01 0.671D-02 + Coeff-Com: 0.876D-02 0.497D-02 0.109D-01-0.140D-01 0.919D-01-0.739D-01 + Coeff-Com: -0.611D-01 0.537D-01-0.326D-01 0.206D-01 0.426D-02-0.354D-03 + Coeff-Com: 0.126D+00 0.872D+00 + Coeff: 0.290D-01-0.354D-01 0.612D-02-0.660D-02-0.103D-01 0.671D-02 + Coeff: 0.876D-02 0.497D-02 0.109D-01-0.140D-01 0.919D-01-0.739D-01 + Coeff: -0.611D-01 0.537D-01-0.326D-01 0.206D-01 0.426D-02-0.354D-03 + Coeff: 0.126D+00 0.872D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-06 MaxDP=1.57D-04 DE=-1.28D-07 OVMax= 1.61D-04 + + Cycle 320 Pass 1 IDiag 3: + E= 89.1509373840936 Delta-E= -0.000000310703 Rises=F Damp=F + DIIS: error= 2.47D-05 at cycle 320 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.43D-05 + ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D-01-0.474D-01 0.684D-02-0.611D-02-0.163D-01 0.111D-01 + Coeff-Com: 0.102D-01 0.412D-02 0.137D-01-0.138D-01 0.895D-01-0.749D-01 + Coeff-Com: -0.556D-01 0.454D-01-0.301D-01 0.195D-01 0.564D-02-0.391D-04 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.408D-01-0.474D-01 0.684D-02-0.611D-02-0.163D-01 0.111D-01 + Coeff: 0.102D-01 0.412D-02 0.137D-01-0.138D-01 0.895D-01-0.749D-01 + Coeff: -0.556D-01 0.454D-01-0.301D-01 0.195D-01 0.564D-02-0.391D-04 + Coeff: 0.236D+01-0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=2.06D-04 DE=-3.11D-07 OVMax= 2.07D-04 + + Cycle 321 Pass 1 IDiag 3: + E= 89.1509377905304 Delta-E= 0.000000406437 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 321 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-02-0.889D-02 0.911D-02-0.464D-02-0.150D-01 0.119D-01 + Coeff-Com: 0.602D-02 0.566D-02 0.145D-01-0.122D-01 0.815D-01-0.655D-01 + Coeff-Com: -0.664D-01 0.567D-01-0.335D-01 0.226D-01 0.325D-02-0.115D-02 + Coeff-Com: -0.834D+00 0.183D+01 + Coeff: -0.145D-02-0.889D-02 0.911D-02-0.464D-02-0.150D-01 0.119D-01 + Coeff: 0.602D-02 0.566D-02 0.145D-01-0.122D-01 0.815D-01-0.655D-01 + Coeff: -0.664D-01 0.567D-01-0.335D-01 0.226D-01 0.325D-02-0.115D-02 + Coeff: -0.834D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.06D-05 DE= 4.06D-07 OVMax= 1.88D-05 + + Cycle 322 Pass 1 IDiag 3: + E= 89.1509378052087 Delta-E= 0.000000014678 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 322 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D-01-0.728D-01 0.119D-02-0.626D-02-0.897D-02 0.148D-02 + Coeff-Com: 0.139D-01 0.418D-02 0.762D-02-0.170D-01 0.966D-01-0.777D-01 + Coeff-Com: -0.549D-01 0.525D-01-0.336D-01 0.185D-01 0.493D-02 0.145D-02 + Coeff-Com: -0.121D+01 0.220D+01 + Coeff: 0.719D-01-0.728D-01 0.119D-02-0.626D-02-0.897D-02 0.148D-02 + Coeff: 0.139D-01 0.418D-02 0.762D-02-0.170D-01 0.966D-01-0.777D-01 + Coeff: -0.549D-01 0.525D-01-0.336D-01 0.185D-01 0.493D-02 0.145D-02 + Coeff: -0.121D+01 0.220D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-06 MaxDP=1.53D-04 DE= 1.47D-08 OVMax= 2.15D-04 + + Cycle 323 Pass 1 IDiag 3: + E= 89.1509374961397 Delta-E= -0.000000309069 Rises=F Damp=F + DIIS: error= 2.45D-05 at cycle 323 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.795D-01-0.811D-01 0.138D-02-0.386D-02-0.178D-01 0.807D-02 + Coeff-Com: 0.150D-01 0.337D-02 0.113D-01-0.173D-01 0.978D-01-0.783D-01 + Coeff-Com: -0.607D-01 0.537D-01-0.347D-01 0.208D-01 0.450D-02 0.130D-02 + Coeff-Com: 0.213D+01-0.114D+01 + Coeff: 0.795D-01-0.811D-01 0.138D-02-0.386D-02-0.178D-01 0.807D-02 + Coeff: 0.150D-01 0.337D-02 0.113D-01-0.173D-01 0.978D-01-0.783D-01 + Coeff: -0.607D-01 0.537D-01-0.347D-01 0.208D-01 0.450D-02 0.130D-02 + Coeff: 0.213D+01-0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.48D-06 MaxDP=1.64D-04 DE=-3.09D-07 OVMax= 2.27D-04 + + Cycle 324 Pass 1 IDiag 3: + E= 89.1509378299952 Delta-E= 0.000000333855 Rises=F Damp=F + DIIS: error= 2.42D-05 at cycle 324 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.42D-05 + ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-02-0.182D-01 0.109D-01-0.458D-02-0.161D-01 0.111D-01 + Coeff-Com: 0.716D-02 0.620D-02 0.119D-01-0.170D-01 0.103D+00-0.849D-01 + Coeff-Com: -0.593D-01 0.563D-01-0.361D-01 0.218D-01 0.231D-02 0.230D-02 + Coeff-Com: -0.645D+00 0.164D+01 + Coeff: 0.693D-02-0.182D-01 0.109D-01-0.458D-02-0.161D-01 0.111D-01 + Coeff: 0.716D-02 0.620D-02 0.119D-01-0.170D-01 0.103D+00-0.849D-01 + Coeff: -0.593D-01 0.563D-01-0.361D-01 0.218D-01 0.231D-02 0.230D-02 + Coeff: -0.645D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.51D-07 MaxDP=5.87D-05 DE= 3.34D-07 OVMax= 6.72D-05 + + Cycle 325 Pass 1 IDiag 3: + E= 89.1509377135435 Delta-E= -0.000000116452 Rises=F Damp=F + DIIS: error= 2.44D-05 at cycle 325 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.42D-05 + ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.913D-01 0.651D-01 0.255D-01-0.385D-02-0.217D-01 0.259D-01 + Coeff-Com: -0.796D-02 0.986D-02 0.166D-01-0.114D-01 0.854D-01-0.695D-01 + Coeff-Com: -0.785D-01 0.737D-01-0.415D-01 0.262D-01-0.219D-02 0.257D-02 + Coeff-Com: 0.499D+01-0.399D+01 + Coeff: -0.913D-01 0.651D-01 0.255D-01-0.385D-02-0.217D-01 0.259D-01 + Coeff: -0.796D-02 0.986D-02 0.166D-01-0.114D-01 0.854D-01-0.695D-01 + Coeff: -0.785D-01 0.737D-01-0.415D-01 0.262D-01-0.219D-02 0.257D-02 + Coeff: 0.499D+01-0.399D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.71D-06 MaxDP=1.27D-04 DE=-1.16D-07 OVMax= 1.67D-04 + + Cycle 326 Pass 1 IDiag 3: + E= 89.1509379681984 Delta-E= 0.000000254655 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 326 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.727D-01-0.684D-01-0.581D-02 0.963D-03-0.154D-01 0.339D-02 + Coeff-Com: 0.139D-01-0.230D-03 0.156D-01-0.393D-02 0.410D-01-0.163D-01 + Coeff-Com: -0.947D-01 0.650D-01-0.257D-01 0.207D-01 0.294D-02-0.432D-02 + Coeff-Com: -0.182D+01 0.282D+01 + Coeff: 0.727D-01-0.684D-01-0.581D-02 0.963D-03-0.154D-01 0.339D-02 + Coeff: 0.139D-01-0.230D-03 0.156D-01-0.393D-02 0.410D-01-0.163D-01 + Coeff: -0.947D-01 0.650D-01-0.257D-01 0.207D-01 0.294D-02-0.432D-02 + Coeff: -0.182D+01 0.282D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.67D-06 MaxDP=8.92D-05 DE= 2.55D-07 OVMax= 1.63D-04 + + Cycle 327 Pass 1 IDiag 3: + E= 89.1509381300375 Delta-E= 0.000000161839 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 327 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.694D-02-0.164D-01 0.257D-01-0.240D-02-0.244D-01 0.387D-01 + Coeff-Com: -0.266D-01 0.107D-01 0.216D-01 0.661D-02 0.744D-01-0.562D-01 + Coeff-Com: -0.116D+00 0.875D-01-0.401D-01 0.267D-01 0.252D-02-0.420D-02 + Coeff-Com: -0.244D+01 0.344D+01 + Coeff: -0.694D-02-0.164D-01 0.257D-01-0.240D-02-0.244D-01 0.387D-01 + Coeff: -0.266D-01 0.107D-01 0.216D-01 0.661D-02 0.744D-01-0.562D-01 + Coeff: -0.116D+00 0.875D-01-0.401D-01 0.267D-01 0.252D-02-0.420D-02 + Coeff: -0.244D+01 0.344D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.47D-06 MaxDP=2.17D-04 DE= 1.62D-07 OVMax= 3.68D-04 + + Cycle 328 Pass 1 IDiag 3: + E= 89.1509382496306 Delta-E= 0.000000119593 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 328 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.981D-02-0.119D-01-0.574D-02 0.127D-01-0.707D-02-0.552D-02 + Coeff-Com: 0.634D-02-0.799D-02 0.190D-01 0.198D-01 0.369D-01-0.963D-02 + Coeff-Com: -0.118D+00 0.603D-01-0.114D-01 0.151D-01 0.971D-02-0.137D-01 + Coeff-Com: -0.639D+00 0.164D+01 + Coeff: 0.981D-02-0.119D-01-0.574D-02 0.127D-01-0.707D-02-0.552D-02 + Coeff: 0.634D-02-0.799D-02 0.190D-01 0.198D-01 0.369D-01-0.963D-02 + Coeff: -0.118D+00 0.603D-01-0.114D-01 0.151D-01 0.971D-02-0.137D-01 + Coeff: -0.639D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.40D-06 MaxDP=1.56D-04 DE= 1.20D-07 OVMax= 2.45D-04 + + Cycle 329 Pass 1 IDiag 3: + E= 89.1509380825055 Delta-E= -0.000000167125 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 329 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.561D-01-0.596D-01 0.557D-02-0.577D-02-0.760D-02 0.104D-01 + Coeff-Com: -0.143D-02-0.389D-02 0.116D-01 0.121D-01 0.686D-01-0.476D-01 + Coeff-Com: -0.885D-01 0.550D-01-0.210D-01 0.201D-01 0.421D-02-0.844D-02 + Coeff-Com: -0.198D-01 0.102D+01 + Coeff: 0.561D-01-0.596D-01 0.557D-02-0.577D-02-0.760D-02 0.104D-01 + Coeff: -0.143D-02-0.389D-02 0.116D-01 0.121D-01 0.686D-01-0.476D-01 + Coeff: -0.885D-01 0.550D-01-0.210D-01 0.201D-01 0.421D-02-0.844D-02 + Coeff: -0.198D-01 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.61D-04 DE=-1.67D-07 OVMax= 1.28D-04 + + Cycle 330 Pass 1 IDiag 3: + E= 89.1509378175406 Delta-E= -0.000000264965 Rises=F Damp=F + DIIS: error= 2.41D-05 at cycle 330 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.746D-01-0.772D-01 0.585D-02-0.556D-02-0.160D-01 0.202D-01 + Coeff-Com: -0.412D-02-0.537D-02 0.156D-01 0.168D-01 0.557D-01-0.364D-01 + Coeff-Com: -0.980D-01 0.583D-01-0.208D-01 0.216D-01 0.348D-02-0.944D-02 + Coeff-Com: 0.184D+01-0.844D+00 + Coeff: 0.746D-01-0.772D-01 0.585D-02-0.556D-02-0.160D-01 0.202D-01 + Coeff: -0.412D-02-0.537D-02 0.156D-01 0.168D-01 0.557D-01-0.364D-01 + Coeff: -0.980D-01 0.583D-01-0.208D-01 0.216D-01 0.348D-02-0.944D-02 + Coeff: 0.184D+01-0.844D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.41D-04 DE=-2.65D-07 OVMax= 1.14D-04 + + Cycle 331 Pass 1 IDiag 3: + E= 89.1509380507750 Delta-E= 0.000000233234 Rises=F Damp=F + DIIS: error= 2.39D-05 at cycle 331 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.39D-05 + ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.194D-01-0.283D-01 0.508D-02 0.657D-02-0.139D-01 0.606D-02 + Coeff-Com: 0.383D-02-0.478D-02 0.647D-02 0.130D-01 0.868D-01-0.609D-01 + Coeff-Com: -0.848D-01 0.484D-01-0.176D-01 0.175D-01 0.601D-02-0.907D-02 + Coeff-Com: -0.188D+01 0.288D+01 + Coeff: 0.194D-01-0.283D-01 0.508D-02 0.657D-02-0.139D-01 0.606D-02 + Coeff: 0.383D-02-0.478D-02 0.647D-02 0.130D-01 0.868D-01-0.609D-01 + Coeff: -0.848D-01 0.484D-01-0.176D-01 0.175D-01 0.601D-02-0.907D-02 + Coeff: -0.188D+01 0.288D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.07D-04 DE= 2.33D-07 OVMax= 8.76D-05 + + Cycle 332 Pass 1 IDiag 3: + E= 89.1509382294198 Delta-E= 0.000000178645 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 332 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-01-0.649D-01 0.669D-02-0.142D-01-0.658D-02 0.171D-01 + Coeff-Com: -0.546D-02 0.203D-02 0.774D-02 0.404D-02 0.814D-01-0.678D-01 + Coeff-Com: -0.643D-01 0.537D-01-0.326D-01 0.233D-01 0.412D-02-0.587D-02 + Coeff-Com: -0.149D+01 0.249D+01 + Coeff: 0.626D-01-0.649D-01 0.669D-02-0.142D-01-0.658D-02 0.171D-01 + Coeff: -0.546D-02 0.203D-02 0.774D-02 0.404D-02 0.814D-01-0.678D-01 + Coeff: -0.643D-01 0.537D-01-0.326D-01 0.233D-01 0.412D-02-0.587D-02 + Coeff: -0.149D+01 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.68D-07 MaxDP=1.74D-05 DE= 1.79D-07 OVMax= 3.70D-05 + + Cycle 333 Pass 1 IDiag 3: + E= 89.1509382265731 Delta-E= -0.000000002847 Rises=F Damp=F + DIIS: error= 2.38D-05 at cycle 333 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.303D-01 0.311D-02-0.930D-03 0.127D-02-0.863D-02 + Coeff-Com: 0.971D-02-0.143D-02-0.364D-03-0.237D-02 0.931D-01-0.732D-01 + Coeff-Com: -0.510D-01 0.399D-01-0.220D-01 0.190D-01 0.601D-02-0.669D-02 + Coeff-Com: 0.278D-01 0.971D+00 + Coeff: 0.258D-01-0.303D-01 0.311D-02-0.930D-03 0.127D-02-0.863D-02 + Coeff: 0.971D-02-0.143D-02-0.364D-03-0.237D-02 0.931D-01-0.732D-01 + Coeff: -0.510D-01 0.399D-01-0.220D-01 0.190D-01 0.601D-02-0.669D-02 + Coeff: 0.278D-01 0.971D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-06 MaxDP=1.60D-04 DE=-2.85D-09 OVMax= 1.32D-04 + + Cycle 334 Pass 1 IDiag 3: + E= 89.1509379567697 Delta-E= -0.000000269803 Rises=F Damp=F + DIIS: error= 2.40D-05 at cycle 334 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.38D-05 + ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-01-0.178D-01-0.420D-02 0.143D-01-0.713D-02-0.170D-01 + Coeff-Com: 0.248D-01-0.849D-02 0.742D-03 0.658D-02 0.872D-01-0.617D-01 + Coeff-Com: -0.663D-01 0.341D-01-0.138D-01 0.182D-01 0.853D-02-0.979D-02 + Coeff-Com: 0.385D+01-0.285D+01 + Coeff: 0.120D-01-0.178D-01-0.420D-02 0.143D-01-0.713D-02-0.170D-01 + Coeff: 0.248D-01-0.849D-02 0.742D-03 0.658D-02 0.872D-01-0.617D-01 + Coeff: -0.663D-01 0.341D-01-0.138D-01 0.182D-01 0.853D-02-0.979D-02 + Coeff: 0.385D+01-0.285D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.22D-06 MaxDP=4.59D-04 DE=-2.70D-07 OVMax= 3.94D-04 + + Cycle 335 Pass 1 IDiag 3: + E= 89.1509387340675 Delta-E= 0.000000777298 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 335 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-01-0.237D-01 0.128D-01-0.456D-02-0.153D-01 0.189D-01 + Coeff-Com: -0.677D-02 0.130D-02 0.628D-02 0.622D-02 0.905D-01-0.805D-01 + Coeff-Com: -0.570D-01 0.409D-01-0.198D-01 0.225D-01 0.194D-02-0.689D-02 + Coeff-Com: -0.321D+00 0.132D+01 + Coeff: 0.136D-01-0.237D-01 0.128D-01-0.456D-02-0.153D-01 0.189D-01 + Coeff: -0.677D-02 0.130D-02 0.628D-02 0.622D-02 0.905D-01-0.805D-01 + Coeff: -0.570D-01 0.409D-01-0.198D-01 0.225D-01 0.194D-02-0.689D-02 + Coeff: -0.321D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.88D-07 MaxDP=9.10D-06 DE= 7.77D-07 OVMax= 1.22D-05 + + Cycle 336 Pass 1 IDiag 3: + E= 89.1509387238257 Delta-E= -0.000000010242 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 336 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.644D-01-0.651D-01-0.185D-03-0.109D-03-0.272D-02-0.752D-02 + Coeff-Com: 0.125D-01-0.133D-03-0.162D-04-0.516D-02 0.897D-01-0.709D-01 + Coeff-Com: -0.498D-01 0.413D-01-0.250D-01 0.190D-01 0.619D-02-0.534D-02 + Coeff-Com: -0.181D+00 0.118D+01 + Coeff: 0.644D-01-0.651D-01-0.185D-03-0.109D-03-0.272D-02-0.752D-02 + Coeff: 0.125D-01-0.133D-03-0.162D-04-0.516D-02 0.897D-01-0.709D-01 + Coeff: -0.498D-01 0.413D-01-0.250D-01 0.190D-01 0.619D-02-0.534D-02 + Coeff: -0.181D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.59D-04 DE=-1.02D-08 OVMax= 1.40D-04 + + Cycle 337 Pass 1 IDiag 3: + E= 89.1509384581359 Delta-E= -0.000000265690 Rises=F Damp=F + DIIS: error= 2.36D-05 at cycle 337 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.34D-05 + ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D+00-0.146D+00-0.109D-01 0.793D-02-0.195D-01-0.254D-02 + Coeff-Com: 0.246D-01-0.666D-02 0.205D-02 0.411D-03 0.894D-01-0.675D-01 + Coeff-Com: -0.633D-01 0.404D-01-0.226D-01 0.191D-01 0.831D-02-0.635D-02 + Coeff-Com: 0.330D+01-0.230D+01 + Coeff: 0.154D+00-0.146D+00-0.109D-01 0.793D-02-0.195D-01-0.254D-02 + Coeff: 0.246D-01-0.666D-02 0.205D-02 0.411D-03 0.894D-01-0.675D-01 + Coeff: -0.633D-01 0.404D-01-0.226D-01 0.191D-01 0.831D-02-0.635D-02 + Coeff: 0.330D+01-0.230D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.27D-06 MaxDP=3.71D-04 DE=-2.66D-07 OVMax= 3.11D-04 + + Cycle 338 Pass 1 IDiag 3: + E= 89.1509390789852 Delta-E= 0.000000620849 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 338 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.04D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-01 0.178D-01 0.173D-01 0.521D-03-0.177D-01 0.173D-01 + Coeff-Com: -0.605D-02 0.327D-02 0.773D-02 0.281D-02 0.947D-01-0.846D-01 + Coeff-Com: -0.544D-01 0.412D-01-0.236D-01 0.241D-01 0.715D-03-0.514D-02 + Coeff-Com: -0.388D+00 0.139D+01 + Coeff: -0.353D-01 0.178D-01 0.173D-01 0.521D-03-0.177D-01 0.173D-01 + Coeff: -0.605D-02 0.327D-02 0.773D-02 0.281D-02 0.947D-01-0.846D-01 + Coeff: -0.544D-01 0.412D-01-0.236D-01 0.241D-01 0.715D-03-0.514D-02 + Coeff: -0.388D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.17D-05 DE= 6.21D-07 OVMax= 1.32D-05 + + Cycle 339 Pass 1 IDiag 3: + E= 89.1509390621713 Delta-E= -0.000000016814 Rises=F Damp=F + DIIS: error= 2.32D-05 at cycle 339 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.32D-05 + ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 1.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.801D-01-0.784D-01-0.146D-02-0.243D-02-0.411D-02-0.496D-02 + Coeff-Com: 0.124D-01 0.219D-03 0.995D-03-0.593D-02 0.871D-01-0.682D-01 + Coeff-Com: -0.484D-01 0.390D-01-0.249D-01 0.186D-01 0.649D-02-0.481D-02 + Coeff-Com: -0.182D+00 0.118D+01 + Coeff: 0.801D-01-0.784D-01-0.146D-02-0.243D-02-0.411D-02-0.496D-02 + Coeff: 0.124D-01 0.219D-03 0.995D-03-0.593D-02 0.871D-01-0.682D-01 + Coeff: -0.484D-01 0.390D-01-0.249D-01 0.186D-01 0.649D-02-0.481D-02 + Coeff: -0.182D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-06 MaxDP=1.58D-04 DE=-1.68D-08 OVMax= 1.46D-04 + + Cycle 340 Pass 1 IDiag 3: + E= 89.1509387971573 Delta-E= -0.000000265014 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 340 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.32D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 9.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.163D+00-0.122D-01 0.167D-02-0.196D-01 0.188D-02 + Coeff-Com: 0.223D-01-0.538D-02 0.464D-02-0.217D-02 0.882D-01-0.694D-01 + Coeff-Com: -0.482D-01 0.259D-01-0.190D-01 0.175D-01 0.866D-02-0.543D-02 + Coeff-Com: 0.313D+01-0.213D+01 + Coeff: 0.175D+00-0.163D+00-0.122D-01 0.167D-02-0.196D-01 0.188D-02 + Coeff: 0.223D-01-0.538D-02 0.464D-02-0.217D-02 0.882D-01-0.694D-01 + Coeff: -0.482D-01 0.259D-01-0.190D-01 0.175D-01 0.866D-02-0.543D-02 + Coeff: 0.313D+01-0.213D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.43D-04 DE=-2.65D-07 OVMax= 2.88D-04 + + Cycle 341 Pass 1 IDiag 3: + E= 89.1509393705328 Delta-E= 0.000000573375 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 341 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.87D-08 BMatP= 1.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-01 0.169D-01 0.161D-01 0.390D-03-0.184D-01 0.165D-01 + Coeff-Com: -0.250D-02 0.341D-02 0.828D-02 0.346D-03 0.945D-01-0.823D-01 + Coeff-Com: -0.592D-01 0.466D-01-0.269D-01 0.246D-01 0.961D-03-0.431D-02 + Coeff-Com: -0.414D+00 0.141D+01 + Coeff: -0.338D-01 0.169D-01 0.161D-01 0.390D-03-0.184D-01 0.165D-01 + Coeff: -0.250D-02 0.341D-02 0.828D-02 0.346D-03 0.945D-01-0.823D-01 + Coeff: -0.592D-01 0.466D-01-0.269D-01 0.246D-01 0.961D-03-0.431D-02 + Coeff: -0.414D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.86D-07 MaxDP=1.28D-05 DE= 5.73D-07 OVMax= 1.40D-05 + + Cycle 342 Pass 1 IDiag 3: + E= 89.1509393512752 Delta-E= -0.000000019258 Rises=F Damp=F + DIIS: error= 2.30D-05 at cycle 342 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.30D-05 + ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 9.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.769D-01-0.759D-01-0.405D-03-0.300D-02-0.524D-02-0.320D-02 + Coeff-Com: 0.115D-01 0.108D-02 0.168D-02-0.661D-02 0.855D-01-0.669D-01 + Coeff-Com: -0.487D-01 0.399D-01-0.260D-01 0.188D-01 0.596D-02-0.396D-02 + Coeff-Com: -0.179D+00 0.118D+01 + Coeff: 0.769D-01-0.759D-01-0.405D-03-0.300D-02-0.524D-02-0.320D-02 + Coeff: 0.115D-01 0.108D-02 0.168D-02-0.661D-02 0.855D-01-0.669D-01 + Coeff: -0.487D-01 0.399D-01-0.260D-01 0.188D-01 0.596D-02-0.396D-02 + Coeff: -0.179D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.57D-04 DE=-1.93D-08 OVMax= 1.51D-04 + + Cycle 343 Pass 1 IDiag 3: + E= 89.1509390871151 Delta-E= -0.000000264160 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 343 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.30D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 9.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D+00-0.144D+00-0.806D-02 0.425D-04-0.212D-01 0.541D-02 + Coeff-Com: 0.197D-01-0.350D-02 0.506D-02-0.362D-02 0.907D-01-0.735D-01 + Coeff-Com: -0.465D-01 0.279D-01-0.212D-01 0.178D-01 0.787D-02-0.404D-02 + Coeff-Com: 0.295D+01-0.195D+01 + Coeff: 0.153D+00-0.144D+00-0.806D-02 0.425D-04-0.212D-01 0.541D-02 + Coeff: 0.197D-01-0.350D-02 0.506D-02-0.362D-02 0.907D-01-0.735D-01 + Coeff: -0.465D-01 0.279D-01-0.212D-01 0.178D-01 0.787D-02-0.404D-02 + Coeff: 0.295D+01-0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=3.12D-04 DE=-2.64D-07 OVMax= 2.62D-04 + + Cycle 344 Pass 1 IDiag 3: + E= 89.1509396083829 Delta-E= 0.000000521268 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 344 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-08 BMatP= 1.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-01 0.222D-02 0.121D-01 0.407D-03-0.167D-01 0.137D-01 + Coeff-Com: 0.540D-04 0.297D-02 0.883D-02-0.236D-02 0.862D-01-0.721D-01 + Coeff-Com: -0.538D-01 0.396D-01-0.242D-01 0.218D-01 0.230D-02-0.373D-02 + Coeff-Com: -0.471D+00 0.147D+01 + Coeff: -0.158D-01 0.222D-02 0.121D-01 0.407D-03-0.167D-01 0.137D-01 + Coeff: 0.540D-04 0.297D-02 0.883D-02-0.236D-02 0.862D-01-0.721D-01 + Coeff: -0.538D-01 0.396D-01-0.242D-01 0.218D-01 0.230D-02-0.373D-02 + Coeff: -0.471D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=7.07D-06 DE= 5.21D-07 OVMax= 1.36D-05 + + Cycle 345 Pass 1 IDiag 3: + E= 89.1509395974563 Delta-E= -0.000000010927 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 345 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.28D-05 + ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 9.70D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.725D-01-0.723D-01 0.748D-03-0.419D-02-0.600D-02-0.119D-02 + Coeff-Com: 0.110D-01 0.192D-02 0.247D-02-0.751D-02 0.849D-01-0.664D-01 + Coeff-Com: -0.532D-01 0.464D-01-0.292D-01 0.199D-01 0.505D-02-0.295D-02 + Coeff-Com: -0.270D+00 0.127D+01 + Coeff: 0.725D-01-0.723D-01 0.748D-03-0.419D-02-0.600D-02-0.119D-02 + Coeff: 0.110D-01 0.192D-02 0.247D-02-0.751D-02 0.849D-01-0.664D-01 + Coeff: -0.532D-01 0.464D-01-0.292D-01 0.199D-01 0.505D-02-0.295D-02 + Coeff: -0.270D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.56D-04 DE=-1.09D-08 OVMax= 1.56D-04 + + Cycle 346 Pass 1 IDiag 1: + E= 89.1509393345077 Delta-E= -0.000000262949 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 346 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.28D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-08 BMatP= 9.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D+00-0.127D+00-0.497D-02-0.252D-02-0.202D-01 0.832D-02 + Coeff-Com: 0.173D-01-0.228D-02 0.626D-02-0.553D-02 0.850D-01-0.673D-01 + Coeff-Com: -0.546D-01 0.402D-01-0.271D-01 0.201D-01 0.577D-02-0.259D-02 + Coeff-Com: 0.278D+01-0.178D+01 + Coeff: 0.133D+00-0.127D+00-0.497D-02-0.252D-02-0.202D-01 0.832D-02 + Coeff: 0.173D-01-0.228D-02 0.626D-02-0.553D-02 0.850D-01-0.673D-01 + Coeff: -0.546D-01 0.402D-01-0.271D-01 0.201D-01 0.577D-02-0.259D-02 + Coeff: 0.278D+01-0.178D+01 + RMSDP=3.42D-06 MaxDP=2.83D-04 DE=-2.63D-07 OVMax= 1.56D-04 + + Cycle 347 Pass 1 IDiag 3: + E= 89.1509398072903 Delta-E= 0.000000472783 Rises=F Damp=F + DIIS: error= 2.27D-05 at cycle 347 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.27D-05 + ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-08 BMatP= 9.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-01-0.484D-02 0.186D-01 0.983D-04-0.369D-01 0.302D-01 + Coeff-Com: 0.461D-02 0.343D-02 0.150D-01-0.102D-01 0.110D+00-0.971D-01 + Coeff-Com: -0.588D-01 0.531D-01-0.391D-01 0.243D-01 0.869D-03 0.419D-02 + Coeff-Com: -0.231D+01 0.331D+01 + Coeff: -0.147D-01-0.484D-02 0.186D-01 0.983D-04-0.369D-01 0.302D-01 + Coeff: 0.461D-02 0.343D-02 0.150D-01-0.102D-01 0.110D+00-0.971D-01 + Coeff: -0.588D-01 0.531D-01-0.391D-01 0.243D-01 0.869D-03 0.419D-02 + Coeff: -0.231D+01 0.331D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-06 MaxDP=4.98D-04 DE= 4.73D-07 OVMax= 4.37D-04 + + Cycle 348 Pass 1 IDiag 3: + E= 89.1509406182458 Delta-E= 0.000000810955 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 348 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 9.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.370D-02-0.752D-02 0.109D-01-0.228D-02-0.165D-01 0.120D-01 + Coeff-Com: 0.401D-02 0.265D-02 0.963D-02-0.406D-02 0.884D-01-0.741D-01 + Coeff-Com: -0.604D-01 0.492D-01-0.293D-01 0.231D-01 0.230D-02-0.257D-02 + Coeff-Com: 0.351D+00 0.647D+00 + Coeff: -0.370D-02-0.752D-02 0.109D-01-0.228D-02-0.165D-01 0.120D-01 + Coeff: 0.401D-02 0.265D-02 0.963D-02-0.406D-02 0.884D-01-0.741D-01 + Coeff: -0.604D-01 0.492D-01-0.293D-01 0.231D-01 0.230D-02-0.257D-02 + Coeff: 0.351D+00 0.647D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-06 MaxDP=3.27D-04 DE= 8.11D-07 OVMax= 2.84D-04 + + Cycle 349 Pass 1 IDiag 3: + E= 89.1509400786954 Delta-E= -0.000000539550 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 349 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 9.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-01-0.202D-01 0.907D-02-0.282D-02-0.139D-01 0.988D-02 + Coeff-Com: 0.379D-02 0.243D-02 0.918D-02-0.349D-02 0.847D-01-0.704D-01 + Coeff-Com: -0.603D-01 0.483D-01-0.279D-01 0.225D-01 0.254D-02-0.311D-02 + Coeff-Com: 0.459D+00 0.539D+00 + Coeff: 0.114D-01-0.202D-01 0.907D-02-0.282D-02-0.139D-01 0.988D-02 + Coeff: 0.379D-02 0.243D-02 0.918D-02-0.349D-02 0.847D-01-0.704D-01 + Coeff: -0.603D-01 0.483D-01-0.279D-01 0.225D-01 0.254D-02-0.311D-02 + Coeff: 0.459D+00 0.539D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.80D-07 MaxDP=1.26D-05 DE=-5.40D-07 OVMax= 2.03D-05 + + Cycle 350 Pass 1 IDiag 3: + E= 89.1509400736431 Delta-E= -0.000000005052 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 350 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-08 BMatP= 9.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-01-0.493D-01 0.384D-02-0.463D-02-0.653D-02 0.152D-02 + Coeff-Com: 0.863D-02 0.328D-02 0.407D-02-0.833D-02 0.817D-01-0.655D-01 + Coeff-Com: -0.524D-01 0.482D-01-0.303D-01 0.199D-01 0.393D-02-0.204D-02 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.458D-01-0.493D-01 0.384D-02-0.463D-02-0.653D-02 0.152D-02 + Coeff: 0.863D-02 0.328D-02 0.407D-02-0.833D-02 0.817D-01-0.655D-01 + Coeff: -0.524D-01 0.482D-01-0.303D-01 0.199D-01 0.393D-02-0.204D-02 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.53D-04 DE=-5.05D-09 OVMax= 1.53D-04 + + Cycle 351 Pass 1 IDiag 3: + E= 89.1509398176267 Delta-E= -0.000000256016 Rises=F Damp=F + DIIS: error= 2.25D-05 at cycle 351 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.24D-05 + ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-08 BMatP= 9.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.738D-01-0.760D-01 0.367D-02-0.532D-02-0.176D-01 0.110D-01 + Coeff-Com: 0.115D-01 0.157D-02 0.720D-02-0.806D-02 0.829D-01-0.684D-01 + Coeff-Com: -0.509D-01 0.424D-01-0.296D-01 0.212D-01 0.345D-02-0.833D-03 + Coeff-Com: 0.261D+01-0.161D+01 + Coeff: 0.738D-01-0.760D-01 0.367D-02-0.532D-02-0.176D-01 0.110D-01 + Coeff: 0.115D-01 0.157D-02 0.720D-02-0.806D-02 0.829D-01-0.684D-01 + Coeff: -0.509D-01 0.424D-01-0.296D-01 0.212D-01 0.345D-02-0.833D-03 + Coeff: 0.261D+01-0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-06 MaxDP=2.47D-04 DE=-2.56D-07 OVMax= 2.13D-04 + + Cycle 352 Pass 1 IDiag 3: + E= 89.1509402291440 Delta-E= 0.000000411517 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 352 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-08 BMatP= 9.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-02-0.838D-02 0.921D-02-0.387D-02-0.126D-01 0.958D-02 + Coeff-Com: 0.514D-02 0.428D-02 0.903D-02-0.697D-02 0.836D-01-0.694D-01 + Coeff-Com: -0.551D-01 0.464D-01-0.296D-01 0.222D-01 0.215D-02-0.191D-02 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff: -0.193D-02-0.838D-02 0.921D-02-0.387D-02-0.126D-01 0.958D-02 + Coeff: 0.514D-02 0.428D-02 0.903D-02-0.697D-02 0.836D-01-0.694D-01 + Coeff: -0.551D-01 0.464D-01-0.296D-01 0.222D-01 0.215D-02-0.191D-02 + Coeff: -0.600D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=8.76D-06 DE= 4.12D-07 OVMax= 1.72D-05 + + Cycle 353 Pass 1 IDiag 3: + E= 89.1509402216025 Delta-E= -0.000000007542 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 353 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-08 BMatP= 9.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.640D-01-0.649D-01 0.167D-02-0.436D-02-0.672D-02 0.568D-03 + Coeff-Com: 0.981D-02 0.266D-02 0.433D-02-0.890D-02 0.783D-01-0.609D-01 + Coeff-Com: -0.529D-01 0.473D-01-0.296D-01 0.195D-01 0.402D-02-0.180D-02 + Coeff-Com: -0.465D+00 0.146D+01 + Coeff: 0.640D-01-0.649D-01 0.167D-02-0.436D-02-0.672D-02 0.568D-03 + Coeff: 0.981D-02 0.266D-02 0.433D-02-0.890D-02 0.783D-01-0.609D-01 + Coeff: -0.529D-01 0.473D-01-0.296D-01 0.195D-01 0.402D-02-0.180D-02 + Coeff: -0.465D+00 0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.53D-04 DE=-7.54D-09 OVMax= 1.59D-04 + + Cycle 354 Pass 1 IDiag 3: + E= 89.1509399635479 Delta-E= -0.000000258055 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 354 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.22D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-08 BMatP= 9.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.825D-01-0.824D-01 0.625D-03-0.510D-02-0.165D-01 0.941D-02 + Coeff-Com: 0.125D-01 0.204D-02 0.726D-02-0.868D-02 0.812D-01-0.668D-01 + Coeff-Com: -0.484D-01 0.394D-01-0.282D-01 0.207D-01 0.358D-02-0.969D-03 + Coeff-Com: 0.242D+01-0.142D+01 + Coeff: 0.825D-01-0.824D-01 0.625D-03-0.510D-02-0.165D-01 0.941D-02 + Coeff: 0.125D-01 0.204D-02 0.726D-02-0.868D-02 0.812D-01-0.668D-01 + Coeff: -0.484D-01 0.394D-01-0.282D-01 0.207D-01 0.358D-02-0.969D-03 + Coeff: 0.242D+01-0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.77D-06 MaxDP=2.20D-04 DE=-2.58D-07 OVMax= 1.90D-04 + + Cycle 355 Pass 1 IDiag 3: + E= 89.1509403318423 Delta-E= 0.000000368294 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 355 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.22D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 9.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.784D-02-0.173D-01 0.905D-02-0.383D-02-0.136D-01 0.101D-01 + Coeff-Com: 0.545D-02 0.407D-02 0.835D-02-0.733D-02 0.812D-01-0.660D-01 + Coeff-Com: -0.579D-01 0.502D-01-0.311D-01 0.226D-01 0.139D-02-0.104D-02 + Coeff-Com: -0.678D+00 0.168D+01 + Coeff: 0.784D-02-0.173D-01 0.905D-02-0.383D-02-0.136D-01 0.101D-01 + Coeff: 0.545D-02 0.407D-02 0.835D-02-0.733D-02 0.812D-01-0.660D-01 + Coeff: -0.579D-01 0.502D-01-0.311D-01 0.226D-01 0.139D-02-0.104D-02 + Coeff: -0.678D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.78D-08 MaxDP=5.71D-06 DE= 3.68D-07 OVMax= 1.24D-05 + + Cycle 356 Pass 1 IDiag 3: + E= 89.1509403266073 Delta-E= -0.000000005235 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 356 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.587D-01-0.601D-01 0.154D-02-0.385D-02-0.613D-02-0.692D-03 + Coeff-Com: 0.105D-01 0.270D-02 0.463D-02-0.928D-02 0.792D-01-0.618D-01 + Coeff-Com: -0.529D-01 0.471D-01-0.292D-01 0.190D-01 0.436D-02-0.180D-02 + Coeff-Com: -0.633D+00 0.163D+01 + Coeff: 0.587D-01-0.601D-01 0.154D-02-0.385D-02-0.613D-02-0.692D-03 + Coeff: 0.105D-01 0.270D-02 0.463D-02-0.928D-02 0.792D-01-0.618D-01 + Coeff: -0.529D-01 0.471D-01-0.292D-01 0.190D-01 0.436D-02-0.180D-02 + Coeff: -0.633D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.53D-04 DE=-5.24D-09 OVMax= 1.57D-04 + + Cycle 357 Pass 1 IDiag 3: + E= 89.1509400690384 Delta-E= -0.000000257569 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 357 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-08 BMatP= 9.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D-01-0.695D-01 0.137D-02-0.350D-02-0.154D-01 0.694D-02 + Coeff-Com: 0.130D-01 0.177D-02 0.724D-02-0.899D-02 0.807D-01-0.646D-01 + Coeff-Com: -0.529D-01 0.439D-01-0.292D-01 0.206D-01 0.342D-02-0.778D-03 + Coeff-Com: 0.234D+01-0.135D+01 + Coeff: 0.680D-01-0.695D-01 0.137D-02-0.350D-02-0.154D-01 0.694D-02 + Coeff: 0.130D-01 0.177D-02 0.724D-02-0.899D-02 0.807D-01-0.646D-01 + Coeff: -0.529D-01 0.439D-01-0.292D-01 0.206D-01 0.342D-02-0.778D-03 + Coeff: 0.234D+01-0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.63D-06 MaxDP=2.08D-04 DE=-2.58D-07 OVMax= 1.83D-04 + + Cycle 358 Pass 1 IDiag 3: + E= 89.1509404169383 Delta-E= 0.000000347900 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 358 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-08 BMatP= 9.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-01-0.205D-01 0.858D-02-0.396D-02-0.136D-01 0.100D-01 + Coeff-Com: 0.583D-02 0.435D-02 0.830D-02-0.801D-02 0.816D-01-0.666D-01 + Coeff-Com: -0.573D-01 0.500D-01-0.311D-01 0.223D-01 0.177D-02-0.982D-03 + Coeff-Com: -0.734D+00 0.173D+01 + Coeff: 0.114D-01-0.205D-01 0.858D-02-0.396D-02-0.136D-01 0.100D-01 + Coeff: 0.583D-02 0.435D-02 0.830D-02-0.801D-02 0.816D-01-0.666D-01 + Coeff: -0.573D-01 0.500D-01-0.311D-01 0.223D-01 0.177D-02-0.982D-03 + Coeff: -0.734D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.49D-08 MaxDP=5.15D-06 DE= 3.48D-07 OVMax= 1.12D-05 + + Cycle 359 Pass 1 IDiag 3: + E= 89.1509404173003 Delta-E= 0.000000000362 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 359 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 9.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-01-0.657D-01 0.165D-03-0.337D-02-0.561D-02-0.247D-02 + Coeff-Com: 0.120D-01 0.200D-02 0.447D-02-0.951D-02 0.758D-01-0.573D-01 + Coeff-Com: -0.557D-01 0.500D-01-0.300D-01 0.187D-01 0.438D-02-0.143D-02 + Coeff-Com: -0.111D+01 0.211D+01 + Coeff: 0.657D-01-0.657D-01 0.165D-03-0.337D-02-0.561D-02-0.247D-02 + Coeff: 0.120D-01 0.200D-02 0.447D-02-0.951D-02 0.758D-01-0.573D-01 + Coeff: -0.557D-01 0.500D-01-0.300D-01 0.187D-01 0.438D-02-0.143D-02 + Coeff: -0.111D+01 0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.50D-04 DE= 3.62D-10 OVMax= 1.64D-04 + + Cycle 360 Pass 1 IDiag 3: + E= 89.1509401636549 Delta-E= -0.000000253645 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 360 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-08 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.703D-01-0.712D-01 0.526D-03-0.336D-02-0.142D-01 0.567D-02 + Coeff-Com: 0.134D-01 0.165D-02 0.721D-02-0.939D-02 0.813D-01-0.648D-01 + Coeff-Com: -0.532D-01 0.447D-01-0.294D-01 0.196D-01 0.420D-02-0.746D-03 + Coeff-Com: 0.223D+01-0.123D+01 + Coeff: 0.703D-01-0.712D-01 0.526D-03-0.336D-02-0.142D-01 0.567D-02 + Coeff: 0.134D-01 0.165D-02 0.721D-02-0.939D-02 0.813D-01-0.648D-01 + Coeff: -0.532D-01 0.447D-01-0.294D-01 0.196D-01 0.420D-02-0.746D-03 + Coeff: 0.223D+01-0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.40D-06 MaxDP=1.84D-04 DE=-2.54D-07 OVMax= 1.83D-04 + + Cycle 361 Pass 1 IDiag 3: + E= 89.1509404739436 Delta-E= 0.000000310289 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 361 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 9.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-01-0.272D-01 0.772D-02-0.440D-02-0.119D-01 0.794D-02 + Coeff-Com: 0.669D-02 0.393D-02 0.833D-02-0.920D-02 0.818D-01-0.658D-01 + Coeff-Com: -0.585D-01 0.525D-01-0.324D-01 0.218D-01 0.215D-02-0.507D-03 + Coeff-Com: -0.779D+00 0.178D+01 + Coeff: 0.193D-01-0.272D-01 0.772D-02-0.440D-02-0.119D-01 0.794D-02 + Coeff: 0.669D-02 0.393D-02 0.833D-02-0.920D-02 0.818D-01-0.658D-01 + Coeff: -0.585D-01 0.525D-01-0.324D-01 0.218D-01 0.215D-02-0.507D-03 + Coeff: -0.779D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=7.85D-06 DE= 3.10D-07 OVMax= 9.39D-06 + + Cycle 362 Pass 1 IDiag 3: + E= 89.1509404595909 Delta-E= -0.000000014353 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 362 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 9.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-01-0.337D-01 0.551D-02-0.402D-02-0.672D-02 0.193D-02 + Coeff-Com: 0.746D-02 0.367D-02 0.598D-02-0.902D-02 0.786D-01-0.616D-01 + Coeff-Com: -0.568D-01 0.515D-01-0.308D-01 0.204D-01 0.301D-02-0.146D-02 + Coeff-Com: 0.390D+00 0.608D+00 + Coeff: 0.281D-01-0.337D-01 0.551D-02-0.402D-02-0.672D-02 0.193D-02 + Coeff: 0.746D-02 0.367D-02 0.598D-02-0.902D-02 0.786D-01-0.616D-01 + Coeff: -0.568D-01 0.515D-01-0.308D-01 0.204D-01 0.301D-02-0.146D-02 + Coeff: 0.390D+00 0.608D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.88D-06 MaxDP=1.48D-04 DE=-1.44D-08 OVMax= 1.34D-04 + + Cycle 363 Pass 1 IDiag 3: + E= 89.1509402117854 Delta-E= -0.000000247805 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 363 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-08 BMatP= 9.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-01-0.427D-01 0.421D-02-0.396D-02-0.122D-01 0.641D-02 + Coeff-Com: 0.961D-02 0.313D-02 0.822D-02-0.937D-02 0.789D-01-0.624D-01 + Coeff-Com: -0.580D-01 0.502D-01-0.308D-01 0.208D-01 0.303D-02-0.952D-03 + Coeff-Com: 0.231D+01-0.131D+01 + Coeff: 0.379D-01-0.427D-01 0.421D-02-0.396D-02-0.122D-01 0.641D-02 + Coeff: 0.961D-02 0.313D-02 0.822D-02-0.937D-02 0.789D-01-0.624D-01 + Coeff: -0.580D-01 0.502D-01-0.308D-01 0.208D-01 0.303D-02-0.952D-03 + Coeff: 0.231D+01-0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.37D-06 MaxDP=1.92D-04 DE=-2.48D-07 OVMax= 1.65D-04 + + Cycle 364 Pass 1 IDiag 3: + E= 89.1509405294373 Delta-E= 0.000000317652 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 364 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-08 BMatP= 9.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-01-0.241D-01 0.723D-02-0.435D-02-0.116D-01 0.852D-02 + Coeff-Com: 0.562D-02 0.419D-02 0.873D-02-0.792D-02 0.747D-01-0.591D-01 + Coeff-Com: -0.608D-01 0.533D-01-0.315D-01 0.219D-01 0.208D-02-0.148D-02 + Coeff-Com: -0.855D+00 0.185D+01 + Coeff: 0.166D-01-0.241D-01 0.723D-02-0.435D-02-0.116D-01 0.852D-02 + Coeff: 0.562D-02 0.419D-02 0.873D-02-0.792D-02 0.747D-01-0.591D-01 + Coeff: -0.608D-01 0.533D-01-0.315D-01 0.219D-01 0.208D-02-0.148D-02 + Coeff: -0.855D+00 0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.44D-05 DE= 3.18D-07 OVMax= 1.51D-05 + + Cycle 365 Pass 1 IDiag 3: + E= 89.1509405487577 Delta-E= 0.000000019320 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 365 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 9.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.947D-01-0.922D-01-0.200D-02-0.409D-02-0.294D-02-0.487D-02 + Coeff-Com: 0.127D-01 0.737D-03 0.417D-02-0.104D-01 0.831D-01-0.633D-01 + Coeff-Com: -0.508D-01 0.449D-01-0.284D-01 0.166D-01 0.505D-02-0.767D-03 + Coeff-Com: -0.409D+01 0.508D+01 + Coeff: 0.947D-01-0.922D-01-0.200D-02-0.409D-02-0.294D-02-0.487D-02 + Coeff: 0.127D-01 0.737D-03 0.417D-02-0.104D-01 0.831D-01-0.633D-01 + Coeff: -0.508D-01 0.449D-01-0.284D-01 0.166D-01 0.505D-02-0.767D-03 + Coeff: -0.409D+01 0.508D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.27D-04 DE= 1.93D-08 OVMax= 2.03D-04 + + Cycle 366 Pass 1 IDiag 3: + E= 89.1509403777727 Delta-E= -0.000000170985 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 366 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-08 BMatP= 9.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.509D-01 0.373D-02-0.430D-02-0.780D-02 0.276D-02 + Coeff-Com: 0.845D-02 0.328D-02 0.598D-02-0.967D-02 0.794D-01-0.616D-01 + Coeff-Com: -0.555D-01 0.496D-01-0.307D-01 0.201D-01 0.336D-02-0.128D-02 + Coeff-Com: 0.119D+01-0.188D+00 + Coeff: 0.473D-01-0.509D-01 0.373D-02-0.430D-02-0.780D-02 0.276D-02 + Coeff: 0.845D-02 0.328D-02 0.598D-02-0.967D-02 0.794D-01-0.616D-01 + Coeff: -0.555D-01 0.496D-01-0.307D-01 0.201D-01 0.336D-02-0.128D-02 + Coeff: 0.119D+01-0.188D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.35D-07 MaxDP=5.52D-05 DE=-1.71D-07 OVMax= 9.54D-05 + + Cycle 367 Pass 1 IDiag 3: + E= 89.1509403281680 Delta-E= -0.000000049605 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 367 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 9.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.520D-01 0.406D-01 0.110D-01-0.286D-02 0.620D-02-0.745D-02 + Coeff-Com: 0.398D-03 0.312D-02 0.710D-02 0.477D-03 0.545D-01-0.411D-01 + Coeff-Com: -0.704D-01 0.617D-01-0.260D-01 0.185D-01 0.177D-02-0.477D-02 + Coeff-Com: 0.225D+01-0.125D+01 + Coeff: -0.520D-01 0.406D-01 0.110D-01-0.286D-02 0.620D-02-0.745D-02 + Coeff: 0.398D-03 0.312D-02 0.710D-02 0.477D-03 0.545D-01-0.411D-01 + Coeff: -0.704D-01 0.617D-01-0.260D-01 0.185D-01 0.177D-02-0.477D-02 + Coeff: 0.225D+01-0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=1.56D-04 DE=-4.96D-08 OVMax= 2.67D-04 + + Cycle 368 Pass 1 IDiag 3: + E= 89.1509402096235 Delta-E= -0.000000118544 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 368 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 9.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.347D-01-0.361D-01 0.174D-02-0.336D-02 0.501D-02-0.102D-01 + Coeff-Com: 0.741D-02 0.135D-02 0.459D-02-0.988D-03 0.582D-01-0.457D-01 + Coeff-Com: -0.587D-01 0.505D-01-0.241D-01 0.175D-01 0.405D-02-0.503D-02 + Coeff-Com: 0.282D+00 0.717D+00 + Coeff: 0.347D-01-0.361D-01 0.174D-02-0.336D-02 0.501D-02-0.102D-01 + Coeff: 0.741D-02 0.135D-02 0.459D-02-0.988D-03 0.582D-01-0.457D-01 + Coeff: -0.587D-01 0.505D-01-0.241D-01 0.175D-01 0.405D-02-0.503D-02 + Coeff: 0.282D+00 0.717D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=1.34D-04 DE=-1.19D-07 OVMax= 1.23D-04 + + Cycle 369 Pass 1 IDiag 3: + E= 89.1509400052601 Delta-E= -0.000000204363 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 369 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.584D-01-0.514D-01-0.549D-02-0.501D-02 0.137D-01-0.190D-01 + Coeff-Com: 0.971D-02-0.797D-03 0.495D-02 0.117D-01 0.142D-01-0.487D-02 + Coeff-Com: -0.812D-01 0.635D-01-0.193D-01 0.145D-01 0.548D-02-0.922D-02 + Coeff-Com: 0.293D+01-0.193D+01 + Coeff: 0.584D-01-0.514D-01-0.549D-02-0.501D-02 0.137D-01-0.190D-01 + Coeff: 0.971D-02-0.797D-03 0.495D-02 0.117D-01 0.142D-01-0.487D-02 + Coeff: -0.812D-01 0.635D-01-0.193D-01 0.145D-01 0.548D-02-0.922D-02 + Coeff: 0.293D+01-0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-06 MaxDP=2.49D-04 DE=-2.04D-07 OVMax= 2.40D-04 + + Cycle 370 Pass 1 IDiag 3: + E= 89.1509403824975 Delta-E= 0.000000377237 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 370 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-08 BMatP= 9.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D-02-0.132D-01 0.382D-02-0.899D-04 0.935D-02-0.951D-02 + Coeff-Com: -0.124D-02-0.272D-02 0.104D-01 0.187D-01 0.339D-01-0.301D-01 + Coeff-Com: -0.976D-01 0.820D-01-0.252D-01 0.197D-01 0.256D-02-0.104D-01 + Coeff-Com: -0.958D+00 0.196D+01 + Coeff: 0.850D-02-0.132D-01 0.382D-02-0.899D-04 0.935D-02-0.951D-02 + Coeff: -0.124D-02-0.272D-02 0.104D-01 0.187D-01 0.339D-01-0.301D-01 + Coeff: -0.976D-01 0.820D-01-0.252D-01 0.197D-01 0.256D-02-0.104D-01 + Coeff: -0.958D+00 0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=9.75D-05 DE= 3.77D-07 OVMax= 1.15D-04 + + Cycle 371 Pass 1 IDiag 3: + E= 89.1509405358274 Delta-E= 0.000000153330 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 371 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-08 BMatP= 9.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D+00-0.130D+00-0.563D-02-0.354D-02-0.260D-02 0.329D-02 + Coeff-Com: 0.929D-03-0.497D-02 0.637D-02 0.109D-01 0.774D-01-0.652D-01 + Coeff-Com: -0.429D-01 0.184D-01-0.121D-01 0.151D-01 0.690D-02-0.901D-02 + Coeff-Com: -0.197D+01 0.297D+01 + Coeff: 0.136D+00-0.130D+00-0.563D-02-0.354D-02-0.260D-02 0.329D-02 + Coeff: 0.929D-03-0.497D-02 0.637D-02 0.109D-01 0.774D-01-0.652D-01 + Coeff: -0.429D-01 0.184D-01-0.121D-01 0.151D-01 0.690D-02-0.901D-02 + Coeff: -0.197D+01 0.297D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=9.83D-05 DE= 1.53D-07 OVMax= 1.64D-04 + + Cycle 372 Pass 1 IDiag 3: + E= 89.1509406318710 Delta-E= 0.000000096044 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 372 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.738D-01 0.590D-01 0.134D-01 0.306D-02 0.320D-02-0.205D-02 + Coeff-Com: -0.839D-02-0.570D-02 0.127D-01 0.168D-01 0.625D-01-0.452D-01 + Coeff-Com: -0.986D-01 0.782D-01-0.308D-01 0.236D-01 0.161D-02-0.103D-01 + Coeff-Com: -0.144D+01 0.244D+01 + Coeff: -0.738D-01 0.590D-01 0.134D-01 0.306D-02 0.320D-02-0.205D-02 + Coeff: -0.839D-02-0.570D-02 0.127D-01 0.168D-01 0.625D-01-0.452D-01 + Coeff: -0.986D-01 0.782D-01-0.308D-01 0.236D-01 0.161D-02-0.103D-01 + Coeff: -0.144D+01 0.244D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=1.23D-04 DE= 9.60D-08 OVMax= 2.13D-04 + + Cycle 373 Pass 1 IDiag 3: + E= 89.1509405782290 Delta-E= -0.000000053642 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 373 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.17D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 8.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.850D-01-0.777D-01-0.733D-02-0.288D-02 0.927D-02-0.816D-02 + Coeff-Com: 0.103D-02-0.683D-02 0.783D-02 0.177D-01 0.444D-01-0.346D-01 + Coeff-Com: -0.647D-01 0.349D-01-0.628D-02 0.116D-01 0.928D-02-0.139D-01 + Coeff-Com: -0.314D+00 0.132D+01 + Coeff: 0.850D-01-0.777D-01-0.733D-02-0.288D-02 0.927D-02-0.816D-02 + Coeff: 0.103D-02-0.683D-02 0.783D-02 0.177D-01 0.444D-01-0.346D-01 + Coeff: -0.647D-01 0.349D-01-0.628D-02 0.116D-01 0.928D-02-0.139D-01 + Coeff: -0.314D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=1.61D-04 DE=-5.36D-08 OVMax= 1.36D-04 + + Cycle 374 Pass 1 IDiag 3: + E= 89.1509403734663 Delta-E= -0.000000204763 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 374 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-08 BMatP= 8.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+00-0.900D-01-0.102D-01-0.121D-02 0.816D-02-0.982D-02 + Coeff-Com: 0.250D-02-0.771D-02 0.740D-02 0.204D-01 0.321D-01-0.236D-01 + Coeff-Com: -0.633D-01 0.303D-01-0.237D-02 0.104D-01 0.990D-02-0.152D-01 + Coeff-Com: 0.194D+01-0.940D+00 + Coeff: 0.101D+00-0.900D-01-0.102D-01-0.121D-02 0.816D-02-0.982D-02 + Coeff: 0.250D-02-0.771D-02 0.740D-02 0.204D-01 0.321D-01-0.236D-01 + Coeff: -0.633D-01 0.303D-01-0.237D-02 0.104D-01 0.990D-02-0.152D-01 + Coeff: 0.194D+01-0.940D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=1.76D-04 DE=-2.05D-07 OVMax= 1.68D-04 + + Cycle 375 Pass 1 IDiag 3: + E= 89.1509405856586 Delta-E= 0.000000212192 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 375 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-08 BMatP= 8.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.420D-01-0.455D-01 0.227D-02-0.268D-02 0.171D-02 0.423D-03 + Coeff-Com: 0.311D-03-0.629D-02 0.627D-02 0.143D-01 0.864D-01-0.777D-01 + Coeff-Com: -0.669D-01 0.514D-01-0.196D-01 0.182D-01 0.489D-02-0.102D-01 + Coeff-Com: -0.430D+00 0.143D+01 + Coeff: 0.420D-01-0.455D-01 0.227D-02-0.268D-02 0.171D-02 0.423D-03 + Coeff: 0.311D-03-0.629D-02 0.627D-02 0.143D-01 0.864D-01-0.777D-01 + Coeff: -0.669D-01 0.514D-01-0.196D-01 0.182D-01 0.489D-02-0.102D-01 + Coeff: -0.430D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.92D-07 MaxDP=6.59D-05 DE= 2.12D-07 OVMax= 7.81D-05 + + Cycle 376 Pass 1 IDiag 1: + E= 89.1509404784329 Delta-E= -0.000000107226 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 376 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-08 BMatP= 8.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-01-0.457D-01 0.267D-02-0.142D-02 0.233D-02 0.654D-03 + Coeff-Com: -0.225D-02-0.677D-02 0.100D-01 0.177D-01 0.781D-01-0.709D-01 + Coeff-Com: -0.776D-01 0.585D-01-0.203D-01 0.186D-01 0.452D-02-0.107D-01 + Coeff-Com: 0.169D+01-0.691D+00 + Coeff: 0.416D-01-0.457D-01 0.267D-02-0.142D-02 0.233D-02 0.654D-03 + Coeff: -0.225D-02-0.677D-02 0.100D-01 0.177D-01 0.781D-01-0.709D-01 + Coeff: -0.776D-01 0.585D-01-0.203D-01 0.186D-01 0.452D-02-0.107D-01 + Coeff: 0.169D+01-0.691D+00 + RMSDP=7.65D-07 MaxDP=3.60D-05 DE=-1.07D-07 OVMax= 7.81D-05 + + Cycle 377 Pass 1 IDiag 3: + E= 89.1509404631333 Delta-E= -0.000000015300 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 377 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 8.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.547D-01-0.560D-01 0.248D-02 0.745D-03 0.303D-02-0.119D-01 + Coeff-Com: 0.778D-02 0.561D-03-0.798D-02-0.529D-02 0.748D-01-0.682D-01 + Coeff-Com: -0.125D-01 0.167D-01-0.117D-01 0.165D-01 0.488D-02-0.870D-02 + Coeff-Com: -0.786D+00 0.179D+01 + Coeff: 0.547D-01-0.560D-01 0.248D-02 0.745D-03 0.303D-02-0.119D-01 + Coeff: 0.778D-02 0.561D-03-0.798D-02-0.529D-02 0.748D-01-0.682D-01 + Coeff: -0.125D-01 0.167D-01-0.117D-01 0.165D-01 0.488D-02-0.870D-02 + Coeff: -0.786D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.68D-04 DE=-1.53D-08 OVMax= 1.35D-04 + + Cycle 378 Pass 1 IDiag 3: + E= 89.1509402473293 Delta-E= -0.000000215804 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 378 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-08 BMatP= 8.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+00-0.103D+00-0.333D-02 0.232D-02-0.573D-02-0.480D-02 + Coeff-Com: 0.132D-01-0.393D-02-0.538D-02 0.340D-02 0.802D-01-0.725D-01 + Coeff-Com: -0.250D-01 0.168D-01-0.969D-02 0.161D-01 0.590D-02-0.958D-02 + Coeff-Com: 0.287D+01-0.187D+01 + Coeff: 0.105D+00-0.103D+00-0.333D-02 0.232D-02-0.573D-02-0.480D-02 + Coeff: 0.132D-01-0.393D-02-0.538D-02 0.340D-02 0.802D-01-0.725D-01 + Coeff: -0.250D-01 0.168D-01-0.969D-02 0.161D-01 0.590D-02-0.958D-02 + Coeff: 0.287D+01-0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.55D-06 MaxDP=3.41D-04 DE=-2.16D-07 OVMax= 2.94D-04 + + Cycle 379 Pass 1 IDiag 3: + E= 89.1509406691766 Delta-E= 0.000000421847 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 379 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 8.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-01-0.240D-01 0.684D-02-0.197D-02-0.968D-03-0.291D-03 + Coeff-Com: 0.103D-02-0.214D-02-0.276D-02 0.514D-03 0.900D-01-0.814D-01 + Coeff-Com: -0.334D-01 0.352D-01-0.179D-01 0.179D-01 0.268D-02-0.723D-02 + Coeff-Com: -0.131D+00 0.113D+01 + Coeff: 0.178D-01-0.240D-01 0.684D-02-0.197D-02-0.968D-03-0.291D-03 + Coeff: 0.103D-02-0.214D-02-0.276D-02 0.514D-03 0.900D-01-0.814D-01 + Coeff: -0.334D-01 0.352D-01-0.179D-01 0.179D-01 0.268D-02-0.723D-02 + Coeff: -0.131D+00 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=9.88D-05 DE= 4.22D-07 OVMax= 9.78D-05 + + Cycle 380 Pass 1 IDiag 3: + E= 89.1509405169263 Delta-E= -0.000000152250 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 380 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D-03-0.913D-02 0.104D-01-0.214D-02-0.349D-02 0.485D-02 + Coeff-Com: -0.285D-02-0.260D-02-0.603D-03 0.200D-02 0.907D-01-0.829D-01 + Coeff-Com: -0.384D-01 0.401D-01-0.188D-01 0.188D-01 0.126D-02-0.700D-02 + Coeff-Com: 0.172D+01-0.719D+00 + Coeff: -0.460D-03-0.913D-02 0.104D-01-0.214D-02-0.349D-02 0.485D-02 + Coeff: -0.285D-02-0.260D-02-0.603D-03 0.200D-02 0.907D-01-0.829D-01 + Coeff: -0.384D-01 0.401D-01-0.188D-01 0.188D-01 0.126D-02-0.700D-02 + Coeff: 0.172D+01-0.719D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.21D-07 MaxDP=3.21D-05 DE=-1.52D-07 OVMax= 5.30D-05 + + Cycle 381 Pass 1 IDiag 3: + E= 89.1509405721117 Delta-E= 0.000000055185 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 381 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-08 BMatP= 8.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.478D-01-0.446D-01-0.585D-02 0.347D-02 0.173D-02-0.117D-01 + Coeff-Com: 0.117D-01-0.621D-02-0.518D-04 0.361D-02 0.605D-01-0.486D-01 + Coeff-Com: -0.342D-01 0.188D-01-0.807D-02 0.156D-01 0.826D-02-0.132D-01 + Coeff-Com: -0.301D+01 0.401D+01 + Coeff: 0.478D-01-0.446D-01-0.585D-02 0.347D-02 0.173D-02-0.117D-01 + Coeff: 0.117D-01-0.621D-02-0.518D-04 0.361D-02 0.605D-01-0.486D-01 + Coeff: -0.342D-01 0.188D-01-0.807D-02 0.156D-01 0.826D-02-0.132D-01 + Coeff: -0.301D+01 0.401D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=6.04D-05 DE= 5.52D-08 OVMax= 9.30D-05 + + Cycle 382 Pass 1 IDiag 3: + E= 89.1509405441930 Delta-E= -0.000000027919 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 382 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.285D-01 0.727D-02-0.680D-02-0.134D-02 0.678D-02 + Coeff-Com: -0.413D-02 0.744D-03-0.121D-03 0.277D-02 0.773D-01-0.685D-01 + Coeff-Com: -0.472D-01 0.448D-01-0.219D-01 0.211D-01 0.319D-02-0.937D-02 + Coeff-Com: -0.650D+00 0.165D+01 + Coeff: 0.236D-01-0.285D-01 0.727D-02-0.680D-02-0.134D-02 0.678D-02 + Coeff: -0.413D-02 0.744D-03-0.121D-03 0.277D-02 0.773D-01-0.685D-01 + Coeff: -0.472D-01 0.448D-01-0.219D-01 0.211D-01 0.319D-02-0.937D-02 + Coeff: -0.650D+00 0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.83D-04 DE=-2.79D-08 OVMax= 1.52D-04 + + Cycle 383 Pass 1 IDiag 3: + E= 89.1509403251021 Delta-E= -0.000000219091 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 383 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.272D-01-0.333D-01 0.958D-02-0.738D-02-0.852D-02 0.174D-01 + Coeff-Com: -0.955D-02 0.212D-02-0.847D-04 0.380D-02 0.831D-01-0.802D-01 + Coeff-Com: -0.425D-01 0.444D-01-0.215D-01 0.228D-01 0.104D-02-0.907D-02 + Coeff-Com: 0.237D+01-0.137D+01 + Coeff: 0.272D-01-0.333D-01 0.958D-02-0.738D-02-0.852D-02 0.174D-01 + Coeff: -0.955D-02 0.212D-02-0.847D-04 0.380D-02 0.831D-01-0.802D-01 + Coeff: -0.425D-01 0.444D-01-0.215D-01 0.228D-01 0.104D-02-0.907D-02 + Coeff: 0.237D+01-0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.86D-06 MaxDP=2.92D-04 DE=-2.19D-07 OVMax= 2.69D-04 + + Cycle 384 Pass 1 IDiag 3: + E= 89.1509406461128 Delta-E= 0.000000321011 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 384 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.495D-01-0.504D-01-0.614D-03-0.256D-03 0.265D-02-0.778D-02 + Coeff-Com: 0.711D-02-0.313D-02-0.434D-02 0.273D-02 0.977D-01-0.900D-01 + Coeff-Com: -0.254D-01 0.222D-01-0.133D-01 0.161D-01 0.682D-02-0.959D-02 + Coeff-Com: -0.170D+00 0.117D+01 + Coeff: 0.495D-01-0.504D-01-0.614D-03-0.256D-03 0.265D-02-0.778D-02 + Coeff: 0.711D-02-0.313D-02-0.434D-02 0.273D-02 0.977D-01-0.900D-01 + Coeff: -0.254D-01 0.222D-01-0.133D-01 0.161D-01 0.682D-02-0.959D-02 + Coeff: -0.170D+00 0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=9.35D-05 DE= 3.21D-07 OVMax= 9.65D-05 + + Cycle 385 Pass 1 IDiag 3: + E= 89.1509404948374 Delta-E= -0.000000151275 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 385 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-01-0.609D-01-0.446D-02 0.256D-02 0.160D-02-0.104D-01 + Coeff-Com: 0.117D-01-0.571D-02-0.405D-02 0.539D-02 0.973D-01-0.894D-01 + Coeff-Com: -0.258D-01 0.174D-01-0.970D-02 0.148D-01 0.835D-02-0.107D-01 + Coeff-Com: 0.189D+01-0.893D+00 + Coeff: 0.618D-01-0.609D-01-0.446D-02 0.256D-02 0.160D-02-0.104D-01 + Coeff: 0.117D-01-0.571D-02-0.405D-02 0.539D-02 0.973D-01-0.894D-01 + Coeff: -0.258D-01 0.174D-01-0.970D-02 0.148D-01 0.835D-02-0.107D-01 + Coeff: 0.189D+01-0.893D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.02D-07 MaxDP=5.51D-05 DE=-1.51D-07 OVMax= 8.66D-05 + + Cycle 386 Pass 1 IDiag 3: + E= 89.1509405779316 Delta-E= 0.000000083094 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 386 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.56D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-01-0.212D-01 0.808D-02-0.861D-02-0.227D-02 0.118D-01 + Coeff-Com: -0.855D-02 0.523D-03 0.429D-02 0.471D-02 0.487D-01-0.432D-01 + Coeff-Com: -0.388D-01 0.288D-01-0.149D-01 0.210D-01 0.252D-02-0.102D-01 + Coeff-Com: -0.293D+01 0.393D+01 + Coeff: 0.165D-01-0.212D-01 0.808D-02-0.861D-02-0.227D-02 0.118D-01 + Coeff: -0.855D-02 0.523D-03 0.429D-02 0.471D-02 0.487D-01-0.432D-01 + Coeff: -0.388D-01 0.288D-01-0.149D-01 0.210D-01 0.252D-02-0.102D-01 + Coeff: -0.293D+01 0.393D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.05D-04 DE= 8.31D-08 OVMax= 1.72D-04 + + Cycle 387 Pass 1 IDiag 3: + E= 89.1509406249988 Delta-E= 0.000000047067 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 387 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-01-0.404D-01-0.165D-02-0.766D-03 0.532D-02-0.103D-01 + Coeff-Com: 0.743D-02-0.315D-02 0.546D-03 0.339D-02 0.691D-01-0.518D-01 + Coeff-Com: -0.555D-01 0.384D-01-0.150D-01 0.204D-01 0.532D-02-0.132D-01 + Coeff-Com: -0.565D+00 0.157D+01 + Coeff: 0.409D-01-0.404D-01-0.165D-02-0.766D-03 0.532D-02-0.103D-01 + Coeff: 0.743D-02-0.315D-02 0.546D-03 0.339D-02 0.691D-01-0.518D-01 + Coeff: -0.555D-01 0.384D-01-0.150D-01 0.204D-01 0.532D-02-0.132D-01 + Coeff: -0.565D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.63D-04 DE= 4.71D-08 OVMax= 1.54D-04 + + Cycle 388 Pass 1 IDiag 3: + E= 89.1509404609278 Delta-E= -0.000000164071 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 388 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-08 BMatP= 8.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D-01-0.351D-01-0.346D-03-0.261D-03 0.531D-02-0.116D-01 + Coeff-Com: 0.769D-02-0.279D-02-0.767D-03 0.262D-02 0.723D-01-0.580D-01 + Coeff-Com: -0.485D-01 0.360D-01-0.149D-01 0.196D-01 0.583D-02-0.130D-01 + Coeff-Com: 0.163D+01-0.630D+00 + Coeff: 0.348D-01-0.351D-01-0.346D-03-0.261D-03 0.531D-02-0.116D-01 + Coeff: 0.769D-02-0.279D-02-0.767D-03 0.262D-02 0.723D-01-0.580D-01 + Coeff: -0.485D-01 0.360D-01-0.149D-01 0.196D-01 0.583D-02-0.130D-01 + Coeff: 0.163D+01-0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=1.25D-04 DE=-1.64D-07 OVMax= 1.58D-04 + + Cycle 389 Pass 1 IDiag 3: + E= 89.1509405365596 Delta-E= 0.000000075632 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 389 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-01-0.445D-01 0.292D-02-0.444D-02 0.427D-02-0.354D-02 + Coeff-Com: 0.829D-03-0.935D-03-0.139D-02 0.154D-02 0.790D-01-0.678D-01 + Coeff-Com: -0.367D-01 0.311D-01-0.180D-01 0.195D-01 0.424D-02-0.920D-02 + Coeff-Com: 0.371D+00 0.630D+00 + Coeff: 0.428D-01-0.445D-01 0.292D-02-0.444D-02 0.427D-02-0.354D-02 + Coeff: 0.829D-03-0.935D-03-0.139D-02 0.154D-02 0.790D-01-0.678D-01 + Coeff: -0.367D-01 0.311D-01-0.180D-01 0.195D-01 0.424D-02-0.920D-02 + Coeff: 0.371D+00 0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.79D-06 MaxDP=1.91D-04 DE= 7.56D-08 OVMax= 1.50D-04 + + Cycle 390 Pass 1 IDiag 3: + E= 89.1509403053014 Delta-E= -0.000000231258 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 390 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.21D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.695D-01-0.704D-01 0.371D-02-0.429D-02-0.161D-02 0.567D-02 + Coeff-Com: -0.532D-02-0.143D-02-0.122D-02 0.719D-02 0.811D-01-0.768D-01 + Coeff-Com: -0.306D-01 0.272D-01-0.173D-01 0.200D-01 0.396D-02-0.974D-02 + Coeff-Com: 0.248D+01-0.148D+01 + Coeff: 0.695D-01-0.704D-01 0.371D-02-0.429D-02-0.161D-02 0.567D-02 + Coeff: -0.532D-02-0.143D-02-0.122D-02 0.719D-02 0.811D-01-0.768D-01 + Coeff: -0.306D-01 0.272D-01-0.173D-01 0.200D-01 0.396D-02-0.974D-02 + Coeff: 0.248D+01-0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.06D-06 MaxDP=3.31D-04 DE=-2.31D-07 OVMax= 2.82D-04 + + Cycle 391 Pass 1 IDiag 3: + E= 89.1509406771565 Delta-E= 0.000000371855 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 391 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-08 BMatP= 8.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-01-0.253D-01 0.191D-02 0.120D-02 0.159D-02-0.692D-02 + Coeff-Com: 0.548D-02-0.360D-02-0.424D-02 0.686D-02 0.839D-01-0.768D-01 + Coeff-Com: -0.391D-01 0.375D-01-0.197D-01 0.202D-01 0.411D-02-0.942D-02 + Coeff-Com: -0.328D+00 0.133D+01 + Coeff: 0.221D-01-0.253D-01 0.191D-02 0.120D-02 0.159D-02-0.692D-02 + Coeff: 0.548D-02-0.360D-02-0.424D-02 0.686D-02 0.839D-01-0.768D-01 + Coeff: -0.391D-01 0.375D-01-0.197D-01 0.202D-01 0.411D-02-0.942D-02 + Coeff: -0.328D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.49D-07 MaxDP=5.43D-05 DE= 3.72D-07 OVMax= 8.19D-05 + + Cycle 392 Pass 1 IDiag 3: + E= 89.1509405966690 Delta-E= -0.000000080488 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 392 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-08 BMatP= 8.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.239D-01-0.268D-01 0.209D-02 0.183D-03 0.338D-02-0.848D-02 + Coeff-Com: 0.572D-02-0.297D-02-0.398D-02 0.463D-02 0.836D-01-0.749D-01 + Coeff-Com: -0.379D-01 0.359D-01-0.195D-01 0.199D-01 0.431D-02-0.925D-02 + Coeff-Com: 0.102D+01-0.242D-01 + Coeff: 0.239D-01-0.268D-01 0.209D-02 0.183D-03 0.338D-02-0.848D-02 + Coeff: 0.572D-02-0.297D-02-0.398D-02 0.463D-02 0.836D-01-0.749D-01 + Coeff: -0.379D-01 0.359D-01-0.195D-01 0.199D-01 0.431D-02-0.925D-02 + Coeff: 0.102D+01-0.242D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=1.08D-04 DE=-8.05D-08 OVMax= 9.29D-05 + + Cycle 393 Pass 1 IDiag 3: + E= 89.1509404756825 Delta-E= -0.000000120986 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 393 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-08 BMatP= 8.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D-01-0.318D-01 0.408D-02-0.256D-02 0.101D-02-0.260D-02 + Coeff-Com: 0.246D-02-0.204D-02-0.383D-02 0.480D-02 0.839D-01-0.803D-01 + Coeff-Com: -0.319D-01 0.342D-01-0.183D-01 0.185D-01 0.433D-02-0.885D-02 + Coeff-Com: 0.262D+01-0.162D+01 + Coeff: 0.286D-01-0.318D-01 0.408D-02-0.256D-02 0.101D-02-0.260D-02 + Coeff: 0.246D-02-0.204D-02-0.383D-02 0.480D-02 0.839D-01-0.803D-01 + Coeff: -0.319D-01 0.342D-01-0.183D-01 0.185D-01 0.433D-02-0.885D-02 + Coeff: 0.262D+01-0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=1.43D-04 DE=-1.21D-07 OVMax= 1.54D-04 + + Cycle 394 Pass 1 IDiag 3: + E= 89.1509405892321 Delta-E= 0.000000113550 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 394 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-08 BMatP= 8.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-01-0.351D-01 0.212D-02-0.191D-02 0.666D-02-0.107D-01 + Coeff-Com: 0.536D-02-0.167D-02-0.360D-02 0.369D-04 0.818D-01-0.726D-01 + Coeff-Com: -0.268D-01 0.258D-01-0.167D-01 0.175D-01 0.483D-02-0.800D-02 + Coeff-Com: 0.367D+00 0.633D+00 + Coeff: 0.333D-01-0.351D-01 0.212D-02-0.191D-02 0.666D-02-0.107D-01 + Coeff: 0.536D-02-0.167D-02-0.360D-02 0.369D-04 0.818D-01-0.726D-01 + Coeff: -0.268D-01 0.258D-01-0.167D-01 0.175D-01 0.483D-02-0.800D-02 + Coeff: 0.367D+00 0.633D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=1.97D-04 DE= 1.14D-07 OVMax= 1.52D-04 + + Cycle 395 Pass 1 IDiag 3: + E= 89.1509403383279 Delta-E= -0.000000250904 Rises=F Damp=F + DIIS: error= 2.22D-05 at cycle 395 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.20D-05 + ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-08 BMatP= 8.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D-01-0.451D-01-0.566D-03 0.229D-02 0.475D-02-0.126D-01 + Coeff-Com: 0.783D-02-0.420D-02-0.471D-02 0.738D-02 0.769D-01-0.724D-01 + Coeff-Com: -0.270D-01 0.245D-01-0.154D-01 0.177D-01 0.408D-02-0.785D-02 + Coeff-Com: 0.236D+01-0.136D+01 + Coeff: 0.445D-01-0.451D-01-0.566D-03 0.229D-02 0.475D-02-0.126D-01 + Coeff: 0.783D-02-0.420D-02-0.471D-02 0.738D-02 0.769D-01-0.724D-01 + Coeff: -0.270D-01 0.245D-01-0.154D-01 0.177D-01 0.408D-02-0.785D-02 + Coeff: 0.236D+01-0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.00D-06 MaxDP=3.22D-04 DE=-2.51D-07 OVMax= 2.57D-04 + + Cycle 396 Pass 1 IDiag 3: + E= 89.1509407231342 Delta-E= 0.000000384806 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 396 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-08 BMatP= 8.69D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-01-0.343D-01 0.419D-02-0.521D-04 0.232D-02-0.288D-02 + Coeff-Com: -0.263D-02-0.137D-02-0.290D-02 0.652D-02 0.852D-01-0.822D-01 + Coeff-Com: -0.318D-01 0.334D-01-0.184D-01 0.188D-01 0.387D-02-0.852D-02 + Coeff-Com: -0.384D+00 0.138D+01 + Coeff: 0.306D-01-0.343D-01 0.419D-02-0.521D-04 0.232D-02-0.288D-02 + Coeff: -0.263D-02-0.137D-02-0.290D-02 0.652D-02 0.852D-01-0.822D-01 + Coeff: -0.318D-01 0.334D-01-0.184D-01 0.188D-01 0.387D-02-0.852D-02 + Coeff: -0.384D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.89D-07 MaxDP=4.75D-05 DE= 3.85D-07 OVMax= 7.02D-05 + + Cycle 397 Pass 1 IDiag 3: + E= 89.1509406654368 Delta-E= -0.000000057697 Rises=F Damp=F + DIIS: error= 2.19D-05 at cycle 397 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.19D-05 + ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 8.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.346D-01-0.367D-01 0.257D-02-0.138D-02 0.540D-02-0.810D-02 + Coeff-Com: 0.234D-02-0.109D-02-0.365D-02 0.196D-02 0.852D-01-0.786D-01 + Coeff-Com: -0.298D-01 0.314D-01-0.186D-01 0.183D-01 0.470D-02-0.864D-02 + Coeff-Com: 0.592D+00 0.408D+00 + Coeff: 0.346D-01-0.367D-01 0.257D-02-0.138D-02 0.540D-02-0.810D-02 + Coeff: 0.234D-02-0.109D-02-0.365D-02 0.196D-02 0.852D-01-0.786D-01 + Coeff: -0.298D-01 0.314D-01-0.186D-01 0.183D-01 0.470D-02-0.864D-02 + Coeff: 0.592D+00 0.408D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.32D-04 DE=-5.77D-08 OVMax= 1.03D-04 + + Cycle 398 Pass 1 IDiag 3: + E= 89.1509404932694 Delta-E= -0.000000172167 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 398 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.19D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.605D-01-0.589D-01-0.255D-02-0.210D-02 0.578D-02-0.889D-02 + Coeff-Com: 0.622D-02-0.337D-02-0.278D-02 0.723D-02 0.877D-01-0.819D-01 + Coeff-Com: -0.418D-01 0.401D-01-0.214D-01 0.215D-01 0.533D-02-0.117D-01 + Coeff-Com: 0.322D+01-0.222D+01 + Coeff: 0.605D-01-0.589D-01-0.255D-02-0.210D-02 0.578D-02-0.889D-02 + Coeff: 0.622D-02-0.337D-02-0.278D-02 0.723D-02 0.877D-01-0.819D-01 + Coeff: -0.418D-01 0.401D-01-0.214D-01 0.215D-01 0.533D-02-0.117D-01 + Coeff: 0.322D+01-0.222D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.74D-06 MaxDP=2.87D-04 DE=-1.72D-07 OVMax= 2.22D-04 + + Cycle 399 Pass 1 IDiag 3: + E= 89.1509408516877 Delta-E= 0.000000358418 Rises=F Damp=F + DIIS: error= 2.17D-05 at cycle 399 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.17D-05 + ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-08 BMatP= 8.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.354D-01-0.396D-01 0.451D-02-0.174D-02 0.239D-02-0.122D-02 + Coeff-Com: -0.313D-02-0.449D-03-0.117D-02 0.564D-02 0.902D-01-0.892D-01 + Coeff-Com: -0.241D-01 0.243D-01-0.162D-01 0.189D-01 0.467D-02-0.959D-02 + Coeff-Com: -0.542D+00 0.154D+01 + Coeff: 0.354D-01-0.396D-01 0.451D-02-0.174D-02 0.239D-02-0.122D-02 + Coeff: -0.313D-02-0.449D-03-0.117D-02 0.564D-02 0.902D-01-0.892D-01 + Coeff: -0.241D-01 0.243D-01-0.162D-01 0.189D-01 0.467D-02-0.959D-02 + Coeff: -0.542D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=2.93D-05 DE= 3.58D-07 OVMax= 4.33D-05 + + Cycle 400 Pass 1 IDiag 3: + E= 89.1509408447373 Delta-E= -0.000000006950 Rises=F Damp=F + DIIS: error= 2.16D-05 at cycle 400 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.16D-05 + ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-08 BMatP= 8.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-01-0.341D-01 0.236D-02-0.936D-03 0.357D-02-0.857D-02 + Coeff-Com: 0.513D-02-0.812D-03-0.230D-02-0.181D-02 0.830D-01-0.726D-01 + Coeff-Com: -0.344D-01 0.343D-01-0.198D-01 0.187D-01 0.498D-02-0.879D-02 + Coeff-Com: 0.116D+00 0.884D+00 + Coeff: 0.320D-01-0.341D-01 0.236D-02-0.936D-03 0.357D-02-0.857D-02 + Coeff: 0.513D-02-0.812D-03-0.230D-02-0.181D-02 0.830D-01-0.726D-01 + Coeff: -0.344D-01 0.343D-01-0.198D-01 0.187D-01 0.498D-02-0.879D-02 + Coeff: 0.116D+00 0.884D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.42D-04 DE=-6.95D-09 OVMax= 1.24D-04 + + Cycle 401 Pass 1 IDiag 3: + E= 89.1509406411469 Delta-E= -0.000000203590 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 401 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.16D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-08 BMatP= 8.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.353D-01-0.353D-01-0.222D-02 0.416D-02-0.532D-02-0.325D-02 + Coeff-Com: 0.816D-02-0.436D-02 0.935D-03 0.500D-02 0.707D-01-0.602D-01 + Coeff-Com: -0.596D-01 0.518D-01-0.213D-01 0.217D-01 0.394D-02-0.113D-01 + Coeff-Com: 0.323D+01-0.223D+01 + Coeff: 0.353D-01-0.353D-01-0.222D-02 0.416D-02-0.532D-02-0.325D-02 + Coeff: 0.816D-02-0.436D-02 0.935D-03 0.500D-02 0.707D-01-0.602D-01 + Coeff: -0.596D-01 0.518D-01-0.213D-01 0.217D-01 0.394D-02-0.113D-01 + Coeff: 0.323D+01-0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=3.25D-04 DE=-2.04D-07 OVMax= 2.85D-04 + + Cycle 402 Pass 1 IDiag 3: + E= 89.1509411069446 Delta-E= 0.000000465798 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 402 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.15D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 8.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.339D-01 0.398D-02 0.377D-03-0.760D-02 0.726D-02 + Coeff-Com: -0.182D-02-0.553D-03 0.181D-02 0.547D-02 0.819D-01-0.785D-01 + Coeff-Com: -0.361D-01 0.297D-01-0.149D-01 0.191D-01 0.497D-02-0.109D-01 + Coeff-Com: -0.406D+00 0.141D+01 + Coeff: 0.290D-01-0.339D-01 0.398D-02 0.377D-03-0.760D-02 0.726D-02 + Coeff: -0.182D-02-0.553D-03 0.181D-02 0.547D-02 0.819D-01-0.785D-01 + Coeff: -0.361D-01 0.297D-01-0.149D-01 0.191D-01 0.497D-02-0.109D-01 + Coeff: -0.406D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.42D-07 MaxDP=8.42D-06 DE= 4.66D-07 OVMax= 1.01D-05 + + Cycle 403 Pass 1 IDiag 3: + E= 89.1509411017250 Delta-E= -0.000000005220 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 403 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.14D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-08 BMatP= 8.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D-01-0.394D-01 0.381D-02-0.185D-02-0.251D-03-0.563D-02 + Coeff-Com: 0.641D-02 0.184D-03-0.170D-02-0.238D-02 0.786D-01-0.664D-01 + Coeff-Com: -0.364D-01 0.334D-01-0.214D-01 0.197D-01 0.445D-02-0.799D-02 + Coeff-Com: -0.101D+00 0.110D+01 + Coeff: 0.368D-01-0.394D-01 0.381D-02-0.185D-02-0.251D-03-0.563D-02 + Coeff: 0.641D-02 0.184D-03-0.170D-02-0.238D-02 0.786D-01-0.664D-01 + Coeff: -0.364D-01 0.334D-01-0.214D-01 0.197D-01 0.445D-02-0.799D-02 + Coeff: -0.101D+00 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-06 MaxDP=1.39D-04 DE=-5.22D-09 OVMax= 1.22D-04 + + Cycle 404 Pass 1 IDiag 3: + E= 89.1509408990532 Delta-E= -0.000000202672 Rises=F Damp=F + DIIS: error= 2.15D-05 at cycle 404 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.14D-05 + ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-08 BMatP= 8.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.586D-01-0.601D-01 0.168D-02 0.117D-02-0.146D-01 0.677D-02 + Coeff-Com: 0.808D-02-0.283D-02 0.202D-02 0.358D-02 0.761D-01-0.662D-01 + Coeff-Com: -0.545D-01 0.460D-01-0.231D-01 0.224D-01 0.373D-02-0.978D-02 + Coeff-Com: 0.307D+01-0.207D+01 + Coeff: 0.586D-01-0.601D-01 0.168D-02 0.117D-02-0.146D-01 0.677D-02 + Coeff: 0.808D-02-0.283D-02 0.202D-02 0.358D-02 0.761D-01-0.662D-01 + Coeff: -0.545D-01 0.460D-01-0.231D-01 0.224D-01 0.373D-02-0.978D-02 + Coeff: 0.307D+01-0.207D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.26D-06 MaxDP=2.94D-04 DE=-2.03D-07 OVMax= 2.63D-04 + + Cycle 405 Pass 1 IDiag 3: + E= 89.1509413292015 Delta-E= 0.000000430148 Rises=F Damp=F + DIIS: error= 2.13D-05 at cycle 405 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.13D-05 + ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-08 BMatP= 8.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-02-0.130D-01 0.802D-02 0.159D-02-0.120D-01 0.102D-01 + Coeff-Com: -0.229D-02 0.441D-03 0.269D-02 0.515D-02 0.785D-01-0.729D-01 + Coeff-Com: -0.375D-01 0.275D-01-0.148D-01 0.197D-01 0.417D-02-0.104D-01 + Coeff-Com: -0.409D+00 0.141D+01 + Coeff: 0.434D-02-0.130D-01 0.802D-02 0.159D-02-0.120D-01 0.102D-01 + Coeff: -0.229D-02 0.441D-03 0.269D-02 0.515D-02 0.785D-01-0.729D-01 + Coeff: -0.375D-01 0.275D-01-0.148D-01 0.197D-01 0.417D-02-0.104D-01 + Coeff: -0.409D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.53D-05 DE= 4.30D-07 OVMax= 1.37D-05 + + Cycle 406 Pass 1 IDiag 1: + E= 89.1509413129306 Delta-E= -0.000000016271 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 406 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-08 BMatP= 8.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D-01-0.525D-01 0.273D-02-0.275D-02-0.183D-02-0.352D-02 + Coeff-Com: 0.621D-02 0.524D-03-0.113D-02-0.278D-02 0.777D-01-0.654D-01 + Coeff-Com: -0.355D-01 0.311D-01-0.207D-01 0.193D-01 0.485D-02-0.771D-02 + Coeff-Com: -0.443D-01 0.104D+01 + Coeff: 0.515D-01-0.525D-01 0.273D-02-0.275D-02-0.183D-02-0.352D-02 + Coeff: 0.621D-02 0.524D-03-0.113D-02-0.278D-02 0.777D-01-0.654D-01 + Coeff: -0.355D-01 0.311D-01-0.207D-01 0.193D-01 0.485D-02-0.771D-02 + Coeff: -0.443D-01 0.104D+01 + RMSDP=1.57D-06 MaxDP=1.38D-04 DE=-1.63D-08 OVMax= 1.37D-05 + + Cycle 407 Pass 1 IDiag 3: + E= 89.1509411110083 Delta-E= -0.000000201922 Rises=F Damp=F + DIIS: error= 2.14D-05 at cycle 407 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.12D-05 + ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-08 BMatP= 8.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D+00-0.243D+00-0.136D-01-0.990D-02-0.320D-01 0.235D-01 + Coeff-Com: 0.187D-01-0.253D-02-0.342D-02-0.920D-02 0.637D-01-0.411D-01 + Coeff-Com: -0.516D-01 0.524D-01-0.412D-01 0.250D-01 0.488D-02-0.554D-02 + Coeff-Com: 0.761D+01-0.661D+01 + Coeff: 0.265D+00-0.243D+00-0.136D-01-0.990D-02-0.320D-01 0.235D-01 + Coeff: 0.187D-01-0.253D-02-0.342D-02-0.920D-02 0.637D-01-0.411D-01 + Coeff: -0.516D-01 0.524D-01-0.412D-01 0.250D-01 0.488D-02-0.554D-02 + Coeff: 0.761D+01-0.661D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=9.27D-04 DE=-2.02D-07 OVMax= 8.18D-04 + + Cycle 408 Pass 1 IDiag 3: + E= 89.1509424367950 Delta-E= 0.000001325787 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 408 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 8.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-01 0.465D-02 0.991D-02 0.307D-02-0.986D-02 0.459D-02 + Coeff-Com: 0.268D-03 0.279D-03 0.487D-02 0.534D-02 0.892D-01-0.837D-01 + Coeff-Com: -0.413D-01 0.283D-01-0.141D-01 0.205D-01 0.364D-02-0.979D-02 + Coeff-Com: 0.597D+00 0.404D+00 + Coeff: -0.161D-01 0.465D-02 0.991D-02 0.307D-02-0.986D-02 0.459D-02 + Coeff: 0.268D-03 0.279D-03 0.487D-02 0.534D-02 0.892D-01-0.837D-01 + Coeff: -0.413D-01 0.283D-01-0.141D-01 0.205D-01 0.364D-02-0.979D-02 + Coeff: 0.597D+00 0.404D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.55D-06 MaxDP=6.88D-04 DE= 1.33D-06 OVMax= 6.05D-04 + + Cycle 409 Pass 1 IDiag 3: + E= 89.1509414609745 Delta-E= -0.000000975821 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 409 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.07D-05 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-08 BMatP= 8.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.952D-02 0.788D-02 0.119D-02-0.753D-02 0.134D-02 + Coeff-Com: 0.297D-02-0.127D-03 0.470D-02 0.506D-02 0.915D-01-0.865D-01 + Coeff-Com: -0.438D-01 0.316D-01-0.145D-01 0.198D-01 0.378D-02-0.927D-02 + Coeff-Com: 0.219D+00 0.781D+00 + Coeff: 0.126D-02-0.952D-02 0.788D-02 0.119D-02-0.753D-02 0.134D-02 + Coeff: 0.297D-02-0.127D-03 0.470D-02 0.506D-02 0.915D-01-0.865D-01 + Coeff: -0.438D-01 0.316D-01-0.145D-01 0.198D-01 0.378D-02-0.927D-02 + Coeff: 0.219D+00 0.781D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.25D-07 MaxDP=1.61D-05 DE=-9.76D-07 OVMax= 1.62D-05 + + Cycle 410 Pass 1 IDiag 3: + E= 89.1509414845905 Delta-E= 0.000000023616 Rises=F Damp=F + DIIS: error= 2.11D-05 at cycle 410 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.11D-05 + ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 8.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.491D-01 0.305D-02-0.265D-02-0.216D-02-0.238D-02 + Coeff-Com: 0.544D-02 0.136D-02-0.191D-03-0.352D-02 0.743D-01-0.609D-01 + Coeff-Com: -0.376D-01 0.320D-01-0.215D-01 0.190D-01 0.467D-02-0.682D-02 + Coeff-Com: -0.281D+00 0.128D+01 + Coeff: 0.473D-01-0.491D-01 0.305D-02-0.265D-02-0.216D-02-0.238D-02 + Coeff: 0.544D-02 0.136D-02-0.191D-03-0.352D-02 0.743D-01-0.609D-01 + Coeff: -0.376D-01 0.320D-01-0.215D-01 0.190D-01 0.467D-02-0.682D-02 + Coeff: -0.281D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=1.33D-04 DE= 2.36D-08 OVMax= 1.15D-04 + + Cycle 411 Pass 1 IDiag 3: + E= 89.1509412913792 Delta-E= -0.000000193211 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 411 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.11D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-08 BMatP= 7.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.869D-01-0.855D-01 0.668D-03-0.203D-02-0.146D-01 0.651D-02 + Coeff-Com: 0.101D-01-0.132D-02 0.333D-02 0.891D-03 0.817D-01-0.736D-01 + Coeff-Com: -0.476D-01 0.388D-01-0.227D-01 0.216D-01 0.372D-02-0.714D-02 + Coeff-Com: 0.314D+01-0.214D+01 + Coeff: 0.869D-01-0.855D-01 0.668D-03-0.203D-02-0.146D-01 0.651D-02 + Coeff: 0.101D-01-0.132D-02 0.333D-02 0.891D-03 0.817D-01-0.736D-01 + Coeff: -0.476D-01 0.388D-01-0.227D-01 0.216D-01 0.372D-02-0.714D-02 + Coeff: 0.314D+01-0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-06 MaxDP=2.86D-04 DE=-1.93D-07 OVMax= 2.51D-04 + + Cycle 412 Pass 1 IDiag 3: + E= 89.1509417057159 Delta-E= 0.000000414337 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 412 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.10D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-08 BMatP= 8.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-01 0.561D-02 0.111D-01 0.175D-02-0.123D-01 0.887D-02 + Coeff-Com: -0.112D-02 0.164D-02 0.526D-02 0.262D-02 0.806D-01-0.732D-01 + Coeff-Com: -0.433D-01 0.329D-01-0.185D-01 0.206D-01 0.288D-02-0.794D-02 + Coeff-Com: -0.430D+00 0.143D+01 + Coeff: -0.175D-01 0.561D-02 0.111D-01 0.175D-02-0.123D-01 0.887D-02 + Coeff: -0.112D-02 0.164D-02 0.526D-02 0.262D-02 0.806D-01-0.732D-01 + Coeff: -0.433D-01 0.329D-01-0.185D-01 0.206D-01 0.288D-02-0.794D-02 + Coeff: -0.430D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=1.25D-05 DE= 4.14D-07 OVMax= 1.06D-05 + + Cycle 413 Pass 1 IDiag 3: + E= 89.1509416908857 Delta-E= -0.000000014830 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 413 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.09D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 7.83D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-01-0.550D-01 0.206D-02-0.259D-02-0.312D-02-0.296D-02 + Coeff-Com: 0.716D-02 0.114D-02 0.475D-03-0.290D-02 0.727D-01-0.607D-01 + Coeff-Com: -0.376D-01 0.311D-01-0.208D-01 0.187D-01 0.494D-02-0.661D-02 + Coeff-Com: -0.969D-01 0.110D+01 + Coeff: 0.545D-01-0.550D-01 0.206D-02-0.259D-02-0.312D-02-0.296D-02 + Coeff: 0.716D-02 0.114D-02 0.475D-03-0.290D-02 0.727D-01-0.607D-01 + Coeff: -0.376D-01 0.311D-01-0.208D-01 0.187D-01 0.494D-02-0.661D-02 + Coeff: -0.969D-01 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=1.38D-04 DE=-1.48D-08 OVMax= 1.19D-04 + + Cycle 414 Pass 1 IDiag 3: + E= 89.1509414901157 Delta-E= -0.000000200770 Rises=F Damp=F + DIIS: error= 2.10D-05 at cycle 414 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.09D-05 + ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-08 BMatP= 7.79D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.103D+00-0.265D-02-0.268D-02-0.164D-01 0.805D-02 + Coeff-Com: 0.110D-01-0.851D-03 0.350D-02 0.357D-03 0.742D-01-0.664D-01 + Coeff-Com: -0.416D-01 0.314D-01-0.207D-01 0.205D-01 0.469D-02-0.705D-02 + Coeff-Com: 0.299D+01-0.199D+01 + Coeff: 0.108D+00-0.103D+00-0.265D-02-0.268D-02-0.164D-01 0.805D-02 + Coeff: 0.110D-01-0.851D-03 0.350D-02 0.357D-03 0.742D-01-0.664D-01 + Coeff: -0.416D-01 0.314D-01-0.207D-01 0.205D-01 0.469D-02-0.705D-02 + Coeff: 0.299D+01-0.199D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.17D-06 MaxDP=2.80D-04 DE=-2.01D-07 OVMax= 2.46D-04 + + Cycle 415 Pass 1 IDiag 3: + E= 89.1509418948826 Delta-E= 0.000000404767 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 415 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 7.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01 0.229D-02 0.107D-01 0.115D-02-0.130D-01 0.957D-02 + Coeff-Com: -0.103D-03 0.236D-02 0.530D-02 0.177D-02 0.790D-01-0.718D-01 + Coeff-Com: -0.437D-01 0.335D-01-0.197D-01 0.213D-01 0.280D-02-0.731D-02 + Coeff-Com: -0.440D+00 0.144D+01 + Coeff: -0.138D-01 0.229D-02 0.107D-01 0.115D-02-0.130D-01 0.957D-02 + Coeff: -0.103D-03 0.236D-02 0.530D-02 0.177D-02 0.790D-01-0.718D-01 + Coeff: -0.437D-01 0.335D-01-0.197D-01 0.213D-01 0.280D-02-0.731D-02 + Coeff: -0.440D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=1.22D-05 DE= 4.05D-07 OVMax= 1.19D-05 + + Cycle 416 Pass 1 IDiag 3: + E= 89.1509418794349 Delta-E= -0.000000015448 Rises=F Damp=F + DIIS: error= 2.08D-05 at cycle 416 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.08D-05 + ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-08 BMatP= 7.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.525D-01-0.535D-01 0.266D-02-0.248D-02-0.398D-02-0.221D-02 + Coeff-Com: 0.680D-02 0.153D-02 0.113D-02-0.361D-02 0.722D-01-0.596D-01 + Coeff-Com: -0.380D-01 0.307D-01-0.206D-01 0.184D-01 0.485D-02-0.614D-02 + Coeff-Com: -0.112D+00 0.111D+01 + Coeff: 0.525D-01-0.535D-01 0.266D-02-0.248D-02-0.398D-02-0.221D-02 + Coeff: 0.680D-02 0.153D-02 0.113D-02-0.361D-02 0.722D-01-0.596D-01 + Coeff: -0.380D-01 0.307D-01-0.206D-01 0.184D-01 0.485D-02-0.614D-02 + Coeff: -0.112D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-06 MaxDP=1.38D-04 DE=-1.54D-08 OVMax= 1.18D-04 + + Cycle 417 Pass 1 IDiag 3: + E= 89.1509416794643 Delta-E= -0.000000199971 Rises=F Damp=F + DIIS: error= 2.09D-05 at cycle 417 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.08D-05 + ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-08 BMatP= 7.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D-01-0.873D-01 0.777D-03-0.250D-02-0.170D-01 0.887D-02 + Coeff-Com: 0.919D-02-0.442D-04 0.451D-02-0.109D-02 0.767D-01-0.683D-01 + Coeff-Com: -0.405D-01 0.300D-01-0.202D-01 0.199D-01 0.480D-02-0.639D-02 + Coeff-Com: 0.284D+01-0.184D+01 + Coeff: 0.891D-01-0.873D-01 0.777D-03-0.250D-02-0.170D-01 0.887D-02 + Coeff: 0.919D-02-0.442D-04 0.451D-02-0.109D-02 0.767D-01-0.683D-01 + Coeff: -0.405D-01 0.300D-01-0.202D-01 0.199D-01 0.480D-02-0.639D-02 + Coeff: 0.284D+01-0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-06 MaxDP=2.58D-04 DE=-2.00D-07 OVMax= 2.26D-04 + + Cycle 418 Pass 1 IDiag 3: + E= 89.1509420521897 Delta-E= 0.000000372725 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 418 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.07D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.107D-01 0.934D-02 0.114D-03-0.133D-01 0.987D-02 + Coeff-Com: 0.626D-03 0.271D-02 0.516D-02 0.761D-03 0.760D-01-0.688D-01 + Coeff-Com: -0.387D-01 0.273D-01-0.173D-01 0.197D-01 0.343D-02-0.690D-02 + Coeff-Com: -0.490D+00 0.149D+01 + Coeff: 0.110D-02-0.107D-01 0.934D-02 0.114D-03-0.133D-01 0.987D-02 + Coeff: 0.626D-03 0.271D-02 0.516D-02 0.761D-03 0.760D-01-0.688D-01 + Coeff: -0.387D-01 0.273D-01-0.173D-01 0.197D-01 0.343D-02-0.690D-02 + Coeff: -0.490D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=8.13D-06 DE= 3.73D-07 OVMax= 1.22D-05 + + Cycle 419 Pass 1 IDiag 3: + E= 89.1509420417669 Delta-E= -0.000000010423 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 419 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.491D-01-0.504D-01 0.248D-02-0.198D-02-0.450D-02-0.226D-02 + Coeff-Com: 0.758D-02 0.139D-02 0.165D-02-0.418D-02 0.698D-01-0.567D-01 + Coeff-Com: -0.414D-01 0.350D-01-0.224D-01 0.186D-01 0.454D-02-0.555D-02 + Coeff-Com: -0.171D+00 0.117D+01 + Coeff: 0.491D-01-0.504D-01 0.248D-02-0.198D-02-0.450D-02-0.226D-02 + Coeff: 0.758D-02 0.139D-02 0.165D-02-0.418D-02 0.698D-01-0.567D-01 + Coeff: -0.414D-01 0.350D-01-0.224D-01 0.186D-01 0.454D-02-0.555D-02 + Coeff: -0.171D+00 0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=1.37D-04 DE=-1.04D-08 OVMax= 1.21D-04 + + Cycle 420 Pass 1 IDiag 3: + E= 89.1509418422629 Delta-E= -0.000000199504 Rises=F Damp=F + DIIS: error= 2.07D-05 at cycle 420 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.06D-05 + ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-08 BMatP= 7.57D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.817D-01-0.803D-01 0.968D-04-0.144D-02-0.169D-01 0.809D-02 + Coeff-Com: 0.104D-01-0.203D-03 0.468D-02-0.208D-02 0.744D-01-0.648D-01 + Coeff-Com: -0.444D-01 0.349D-01-0.221D-01 0.200D-01 0.426D-02-0.555D-02 + Coeff-Com: 0.273D+01-0.173D+01 + Coeff: 0.817D-01-0.803D-01 0.968D-04-0.144D-02-0.169D-01 0.809D-02 + Coeff: 0.104D-01-0.203D-03 0.468D-02-0.208D-02 0.744D-01-0.648D-01 + Coeff: -0.444D-01 0.349D-01-0.221D-01 0.200D-01 0.426D-02-0.555D-02 + Coeff: 0.273D+01-0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.80D-06 MaxDP=2.42D-04 DE=-2.00D-07 OVMax= 2.11D-04 + + Cycle 421 Pass 1 IDiag 3: + E= 89.1509421917726 Delta-E= 0.000000349510 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 421 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.06D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-08 BMatP= 7.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D-02-0.142D-01 0.900D-02-0.703D-04-0.126D-01 0.926D-02 + Coeff-Com: 0.498D-03 0.305D-02 0.537D-02-0.166D-03 0.764D-01-0.692D-01 + Coeff-Com: -0.406D-01 0.306D-01-0.184D-01 0.193D-01 0.316D-02-0.599D-02 + Coeff-Com: -0.534D+00 0.153D+01 + Coeff: 0.507D-02-0.142D-01 0.900D-02-0.703D-04-0.126D-01 0.926D-02 + Coeff: 0.498D-03 0.305D-02 0.537D-02-0.166D-03 0.764D-01-0.692D-01 + Coeff: -0.406D-01 0.306D-01-0.184D-01 0.193D-01 0.316D-02-0.599D-02 + Coeff: -0.534D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=5.77D-06 DE= 3.50D-07 OVMax= 1.21D-05 + + Cycle 422 Pass 1 IDiag 3: + E= 89.1509421846595 Delta-E= -0.000000007113 Rises=F Damp=F + DIIS: error= 2.05D-05 at cycle 422 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.05D-05 + ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-08 BMatP= 7.51D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.497D-01-0.508D-01 0.213D-02-0.222D-02-0.445D-02-0.221D-02 + Coeff-Com: 0.802D-02 0.134D-02 0.199D-02-0.477D-02 0.685D-01-0.552D-01 + Coeff-Com: -0.412D-01 0.348D-01-0.223D-01 0.182D-01 0.461D-02-0.521D-02 + Coeff-Com: -0.255D+00 0.125D+01 + Coeff: 0.497D-01-0.508D-01 0.213D-02-0.222D-02-0.445D-02-0.221D-02 + Coeff: 0.802D-02 0.134D-02 0.199D-02-0.477D-02 0.685D-01-0.552D-01 + Coeff: -0.412D-01 0.348D-01-0.223D-01 0.182D-01 0.461D-02-0.521D-02 + Coeff: -0.255D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.37D-04 DE=-7.11D-09 OVMax= 1.25D-04 + + Cycle 423 Pass 1 IDiag 3: + E= 89.1509419857584 Delta-E= -0.000000198901 Rises=F Damp=F + DIIS: error= 2.06D-05 at cycle 423 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.05D-05 + ErrMax= 2.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-08 BMatP= 7.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.736D-01-0.735D-01 0.115D-02-0.155D-02-0.161D-01 0.784D-02 + Coeff-Com: 0.949D-02 0.162D-03 0.549D-02-0.328D-02 0.765D-01-0.669D-01 + Coeff-Com: -0.427D-01 0.328D-01-0.208D-01 0.193D-01 0.421D-02-0.514D-02 + Coeff-Com: 0.263D+01-0.163D+01 + Coeff: 0.736D-01-0.735D-01 0.115D-02-0.155D-02-0.161D-01 0.784D-02 + Coeff: 0.949D-02 0.162D-03 0.549D-02-0.328D-02 0.765D-01-0.669D-01 + Coeff: -0.427D-01 0.328D-01-0.208D-01 0.193D-01 0.421D-02-0.514D-02 + Coeff: 0.263D+01-0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.66D-06 MaxDP=2.28D-04 DE=-1.99D-07 OVMax= 1.97D-04 + + Cycle 424 Pass 1 IDiag 3: + E= 89.1509423137932 Delta-E= 0.000000328035 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 424 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-08 BMatP= 7.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-01-0.183D-01 0.782D-02-0.895D-03-0.125D-01 0.955D-02 + Coeff-Com: 0.171D-02 0.274D-02 0.619D-02-0.223D-02 0.729D-01-0.636D-01 + Coeff-Com: -0.430D-01 0.332D-01-0.201D-01 0.197D-01 0.274D-02-0.531D-02 + Coeff-Com: -0.570D+00 0.157D+01 + Coeff: 0.101D-01-0.183D-01 0.782D-02-0.895D-03-0.125D-01 0.955D-02 + Coeff: 0.171D-02 0.274D-02 0.619D-02-0.223D-02 0.729D-01-0.636D-01 + Coeff: -0.430D-01 0.332D-01-0.201D-01 0.197D-01 0.274D-02-0.531D-02 + Coeff: -0.570D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=5.86D-06 DE= 3.28D-07 OVMax= 1.23D-05 + + Cycle 425 Pass 1 IDiag 3: + E= 89.1509423067082 Delta-E= -0.000000007085 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 425 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-08 BMatP= 7.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D-01-0.484D-01 0.246D-02-0.200D-02-0.500D-02-0.162D-02 + Coeff-Com: 0.783D-02 0.152D-02 0.230D-02-0.492D-02 0.683D-01-0.553D-01 + Coeff-Com: -0.398D-01 0.330D-01-0.216D-01 0.178D-01 0.466D-02-0.494D-02 + Coeff-Com: -0.277D+00 0.128D+01 + Coeff: 0.467D-01-0.484D-01 0.246D-02-0.200D-02-0.500D-02-0.162D-02 + Coeff: 0.783D-02 0.152D-02 0.230D-02-0.492D-02 0.683D-01-0.553D-01 + Coeff: -0.398D-01 0.330D-01-0.216D-01 0.178D-01 0.466D-02-0.494D-02 + Coeff: -0.277D+00 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=1.37D-04 DE=-7.08D-09 OVMax= 1.27D-04 + + Cycle 426 Pass 1 IDiag 3: + E= 89.1509421081646 Delta-E= -0.000000198544 Rises=F Damp=F + DIIS: error= 2.04D-05 at cycle 426 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.04D-05 + ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-08 BMatP= 7.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.689D-01-0.694D-01 0.123D-02-0.174D-02-0.159D-01 0.864D-02 + Coeff-Com: 0.896D-02 0.723D-03 0.552D-02-0.389D-02 0.735D-01-0.643D-01 + Coeff-Com: -0.394D-01 0.295D-01-0.196D-01 0.184D-01 0.433D-02-0.469D-02 + Coeff-Com: 0.256D+01-0.156D+01 + Coeff: 0.689D-01-0.694D-01 0.123D-02-0.174D-02-0.159D-01 0.864D-02 + Coeff: 0.896D-02 0.723D-03 0.552D-02-0.389D-02 0.735D-01-0.643D-01 + Coeff: -0.394D-01 0.295D-01-0.196D-01 0.184D-01 0.433D-02-0.469D-02 + Coeff: 0.256D+01-0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-06 MaxDP=2.17D-04 DE=-1.99D-07 OVMax= 1.87D-04 + + Cycle 427 Pass 1 IDiag 3: + E= 89.1509424210035 Delta-E= 0.000000312839 Rises=F Damp=F + DIIS: error= 2.03D-05 at cycle 427 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.03D-05 + ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 7.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-01-0.182D-01 0.817D-02-0.112D-02-0.118D-01 0.853D-02 + Coeff-Com: 0.195D-02 0.271D-02 0.644D-02-0.256D-02 0.753D-01-0.664D-01 + Coeff-Com: -0.432D-01 0.340D-01-0.200D-01 0.192D-01 0.263D-02-0.477D-02 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff: 0.100D-01-0.182D-01 0.817D-02-0.112D-02-0.118D-01 0.853D-02 + Coeff: 0.195D-02 0.271D-02 0.644D-02-0.256D-02 0.753D-01-0.664D-01 + Coeff: -0.432D-01 0.340D-01-0.200D-01 0.192D-01 0.263D-02-0.477D-02 + Coeff: -0.600D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=6.01D-06 DE= 3.13D-07 OVMax= 1.24D-05 + + Cycle 428 Pass 1 IDiag 3: + E= 89.1509424141814 Delta-E= -0.000000006822 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 428 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-08 BMatP= 7.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.490D-01-0.502D-01 0.209D-02-0.247D-02-0.493D-02-0.148D-02 + Coeff-Com: 0.816D-02 0.168D-02 0.237D-02-0.536D-02 0.658D-01-0.528D-01 + Coeff-Com: -0.398D-01 0.334D-01-0.220D-01 0.177D-01 0.464D-02-0.465D-02 + Coeff-Com: -0.372D+00 0.137D+01 + Coeff: 0.490D-01-0.502D-01 0.209D-02-0.247D-02-0.493D-02-0.148D-02 + Coeff: 0.816D-02 0.168D-02 0.237D-02-0.536D-02 0.658D-01-0.528D-01 + Coeff: -0.398D-01 0.334D-01-0.220D-01 0.177D-01 0.464D-02-0.465D-02 + Coeff: -0.372D+00 0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.37D-04 DE=-6.82D-09 OVMax= 1.31D-04 + + Cycle 429 Pass 1 IDiag 3: + E= 89.1509422153767 Delta-E= -0.000000198805 Rises=F Damp=F + DIIS: error= 2.03D-05 at cycle 429 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.02D-05 + ErrMax= 2.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 7.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.645D-01-0.653D-01 0.176D-02-0.251D-02-0.150D-01 0.819D-02 + Coeff-Com: 0.898D-02 0.101D-02 0.557D-02-0.442D-02 0.729D-01-0.636D-01 + Coeff-Com: -0.398D-01 0.307D-01-0.200D-01 0.178D-01 0.456D-02-0.433D-02 + Coeff-Com: 0.244D+01-0.144D+01 + Coeff: 0.645D-01-0.653D-01 0.176D-02-0.251D-02-0.150D-01 0.819D-02 + Coeff: 0.898D-02 0.101D-02 0.557D-02-0.442D-02 0.729D-01-0.636D-01 + Coeff: -0.398D-01 0.307D-01-0.200D-01 0.178D-01 0.456D-02-0.433D-02 + Coeff: 0.244D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=2.01D-04 DE=-1.99D-07 OVMax= 1.72D-04 + + Cycle 430 Pass 1 IDiag 3: + E= 89.1509425048353 Delta-E= 0.000000289459 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 430 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.02D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 7.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-01-0.205D-01 0.735D-02-0.186D-02-0.122D-01 0.920D-02 + Coeff-Com: 0.301D-02 0.270D-02 0.628D-02-0.349D-02 0.687D-01-0.588D-01 + Coeff-Com: -0.456D-01 0.377D-01-0.226D-01 0.196D-01 0.288D-02-0.457D-02 + Coeff-Com: -0.660D+00 0.166D+01 + Coeff: 0.131D-01-0.205D-01 0.735D-02-0.186D-02-0.122D-01 0.920D-02 + Coeff: 0.301D-02 0.270D-02 0.628D-02-0.349D-02 0.687D-01-0.588D-01 + Coeff: -0.456D-01 0.377D-01-0.226D-01 0.196D-01 0.288D-02-0.457D-02 + Coeff: -0.660D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.29D-08 MaxDP=4.93D-06 DE= 2.89D-07 OVMax= 1.03D-05 + + Cycle 431 Pass 1 IDiag 3: + E= 89.1509425011618 Delta-E= -0.000000003673 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 431 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-08 BMatP= 7.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.457D-01-0.473D-01 0.228D-02-0.236D-02-0.493D-02-0.140D-02 + Coeff-Com: 0.814D-02 0.156D-02 0.256D-02-0.546D-02 0.679D-01-0.550D-01 + Coeff-Com: -0.384D-01 0.315D-01-0.210D-01 0.170D-01 0.472D-02-0.443D-02 + Coeff-Com: -0.480D+00 0.148D+01 + Coeff: 0.457D-01-0.473D-01 0.228D-02-0.236D-02-0.493D-02-0.140D-02 + Coeff: 0.814D-02 0.156D-02 0.256D-02-0.546D-02 0.679D-01-0.550D-01 + Coeff: -0.384D-01 0.315D-01-0.210D-01 0.170D-01 0.472D-02-0.443D-02 + Coeff: -0.480D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.36D-04 DE=-3.67D-09 OVMax= 1.31D-04 + + Cycle 432 Pass 1 IDiag 3: + E= 89.1509423035677 Delta-E= -0.000000197594 Rises=F Damp=F + DIIS: error= 2.02D-05 at cycle 432 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.01D-05 + ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 7.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.545D-01-0.567D-01 0.266D-02-0.174D-02-0.151D-01 0.847D-02 + Coeff-Com: 0.826D-02 0.109D-02 0.567D-02-0.461D-02 0.727D-01-0.636D-01 + Coeff-Com: -0.374D-01 0.283D-01-0.190D-01 0.170D-01 0.488D-02-0.427D-02 + Coeff-Com: 0.239D+01-0.140D+01 + Coeff: 0.545D-01-0.567D-01 0.266D-02-0.174D-02-0.151D-01 0.847D-02 + Coeff: 0.826D-02 0.109D-02 0.567D-02-0.461D-02 0.727D-01-0.636D-01 + Coeff: -0.374D-01 0.283D-01-0.190D-01 0.170D-01 0.488D-02-0.427D-02 + Coeff: 0.239D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=1.92D-04 DE=-1.98D-07 OVMax= 1.65D-04 + + Cycle 433 Pass 1 IDiag 3: + E= 89.1509425815048 Delta-E= 0.000000277937 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 433 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 7.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-01-0.234D-01 0.688D-02-0.221D-02-0.118D-01 0.881D-02 + Coeff-Com: 0.353D-02 0.276D-02 0.628D-02-0.383D-02 0.737D-01-0.637D-01 + Coeff-Com: -0.459D-01 0.384D-01-0.227D-01 0.193D-01 0.277D-02-0.412D-02 + Coeff-Com: -0.686D+00 0.168D+01 + Coeff: 0.163D-01-0.234D-01 0.688D-02-0.221D-02-0.118D-01 0.881D-02 + Coeff: 0.353D-02 0.276D-02 0.628D-02-0.383D-02 0.737D-01-0.637D-01 + Coeff: -0.459D-01 0.384D-01-0.227D-01 0.193D-01 0.277D-02-0.412D-02 + Coeff: -0.686D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.61D-08 MaxDP=5.32D-06 DE= 2.78D-07 OVMax= 1.09D-05 + + Cycle 434 Pass 1 IDiag 3: + E= 89.1509425770273 Delta-E= -0.000000004477 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 434 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 7.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.454D-01-0.470D-01 0.239D-02-0.225D-02-0.494D-02-0.155D-02 + Coeff-Com: 0.812D-02 0.164D-02 0.272D-02-0.579D-02 0.642D-01-0.513D-01 + Coeff-Com: -0.381D-01 0.310D-01-0.208D-01 0.169D-01 0.475D-02-0.433D-02 + Coeff-Com: -0.584D+00 0.158D+01 + Coeff: 0.454D-01-0.470D-01 0.239D-02-0.225D-02-0.494D-02-0.155D-02 + Coeff: 0.812D-02 0.164D-02 0.272D-02-0.579D-02 0.642D-01-0.513D-01 + Coeff: -0.381D-01 0.310D-01-0.208D-01 0.169D-01 0.475D-02-0.433D-02 + Coeff: -0.584D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=1.36D-04 DE=-4.48D-09 OVMax= 1.34D-04 + + Cycle 435 Pass 1 IDiag 3: + E= 89.1509423789230 Delta-E= -0.000000198104 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 435 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.01D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-08 BMatP= 7.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-01-0.571D-01 0.226D-02-0.216D-02-0.136D-01 0.723D-02 + Coeff-Com: 0.836D-02 0.140D-02 0.571D-02-0.502D-02 0.721D-01-0.632D-01 + Coeff-Com: -0.351D-01 0.258D-01-0.182D-01 0.166D-01 0.503D-02-0.416D-02 + Coeff-Com: 0.232D+01-0.132D+01 + Coeff: 0.551D-01-0.571D-01 0.226D-02-0.216D-02-0.136D-01 0.723D-02 + Coeff: 0.836D-02 0.140D-02 0.571D-02-0.502D-02 0.721D-01-0.632D-01 + Coeff: -0.351D-01 0.258D-01-0.182D-01 0.166D-01 0.503D-02-0.416D-02 + Coeff: 0.232D+01-0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-06 MaxDP=1.83D-04 DE=-1.98D-07 OVMax= 1.56D-04 + + Cycle 436 Pass 1 IDiag 1: + E= 89.1509426436887 Delta-E= 0.000000264766 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 436 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 7.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-01-0.249D-01 0.646D-02-0.213D-02-0.112D-01 0.766D-02 + Coeff-Com: 0.393D-02 0.262D-02 0.619D-02-0.417D-02 0.689D-01-0.592D-01 + Coeff-Com: -0.428D-01 0.353D-01-0.216D-01 0.184D-01 0.347D-02-0.425D-02 + Coeff-Com: -0.727D+00 0.173D+01 + Coeff: 0.185D-01-0.249D-01 0.646D-02-0.213D-02-0.112D-01 0.766D-02 + Coeff: 0.393D-02 0.262D-02 0.619D-02-0.417D-02 0.689D-01-0.592D-01 + Coeff: -0.428D-01 0.353D-01-0.216D-01 0.184D-01 0.347D-02-0.425D-02 + Coeff: -0.727D+00 0.173D+01 + RMSDP=6.62D-08 MaxDP=3.74D-06 DE= 2.65D-07 OVMax= 1.56D-04 + + Cycle 437 Pass 1 IDiag 3: + E= 89.1509426413095 Delta-E= -0.000000002379 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 437 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-08 BMatP= 7.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.409D-01-0.431D-01 0.269D-02-0.309D-02-0.508D-02-0.147D-03 + Coeff-Com: 0.787D-02 0.174D-02 0.244D-02-0.624D-02 0.676D-01-0.537D-01 + Coeff-Com: -0.405D-01 0.351D-01-0.232D-01 0.178D-01 0.403D-02-0.391D-02 + Coeff-Com: -0.623D+00 0.162D+01 + Coeff: 0.409D-01-0.431D-01 0.269D-02-0.309D-02-0.508D-02-0.147D-03 + Coeff: 0.787D-02 0.174D-02 0.244D-02-0.624D-02 0.676D-01-0.537D-01 + Coeff: -0.405D-01 0.351D-01-0.232D-01 0.178D-01 0.403D-02-0.391D-02 + Coeff: -0.623D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=1.35D-04 DE=-2.38D-09 OVMax= 1.31D-04 + + Cycle 438 Pass 1 IDiag 3: + E= 89.1509424445840 Delta-E= -0.000000196726 Rises=F Damp=F + DIIS: error= 2.01D-05 at cycle 438 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 2.00D-05 + ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-08 BMatP= 7.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D-01-0.480D-01 0.367D-02-0.269D-02-0.134D-01 0.828D-02 + Coeff-Com: 0.718D-02 0.163D-02 0.576D-02-0.564D-02 0.718D-01-0.622D-01 + Coeff-Com: -0.411D-01 0.352D-01-0.228D-01 0.183D-01 0.401D-02-0.376D-02 + Coeff-Com: 0.226D+01-0.126D+01 + Coeff: 0.448D-01-0.480D-01 0.367D-02-0.269D-02-0.134D-01 0.828D-02 + Coeff: 0.718D-02 0.163D-02 0.576D-02-0.564D-02 0.718D-01-0.622D-01 + Coeff: -0.411D-01 0.352D-01-0.228D-01 0.183D-01 0.401D-02-0.376D-02 + Coeff: 0.226D+01-0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-06 MaxDP=1.72D-04 DE=-1.97D-07 OVMax= 1.50D-04 + + Cycle 439 Pass 1 IDiag 3: + E= 89.1509426944885 Delta-E= 0.000000249905 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 439 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 7.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-01-0.284D-01 0.529D-02-0.291D-02-0.104D-01 0.722D-02 + Coeff-Com: 0.493D-02 0.274D-02 0.569D-02-0.492D-02 0.707D-01-0.605D-01 + Coeff-Com: -0.443D-01 0.387D-01-0.238D-01 0.191D-01 0.299D-02-0.384D-02 + Coeff-Com: -0.777D+00 0.178D+01 + Coeff: 0.228D-01-0.284D-01 0.529D-02-0.291D-02-0.104D-01 0.722D-02 + Coeff: 0.493D-02 0.274D-02 0.569D-02-0.492D-02 0.707D-01-0.605D-01 + Coeff: -0.443D-01 0.387D-01-0.238D-01 0.191D-01 0.299D-02-0.384D-02 + Coeff: -0.777D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.56D-08 MaxDP=4.43D-06 DE= 2.50D-07 OVMax= 8.26D-06 + + Cycle 440 Pass 1 IDiag 3: + E= 89.1509426937637 Delta-E= -0.000000000725 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 440 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 7.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D-01-0.423D-01 0.343D-02-0.210D-02-0.499D-02-0.182D-02 + Coeff-Com: 0.832D-02 0.135D-02 0.269D-02-0.643D-02 0.634D-01-0.495D-01 + Coeff-Com: -0.388D-01 0.319D-01-0.212D-01 0.167D-01 0.467D-02-0.397D-02 + Coeff-Com: -0.129D+01 0.229D+01 + Coeff: 0.398D-01-0.423D-01 0.343D-02-0.210D-02-0.499D-02-0.182D-02 + Coeff: 0.832D-02 0.135D-02 0.269D-02-0.643D-02 0.634D-01-0.495D-01 + Coeff: -0.388D-01 0.319D-01-0.212D-01 0.167D-01 0.467D-02-0.397D-02 + Coeff: -0.129D+01 0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-06 MaxDP=1.34D-04 DE=-7.25D-10 OVMax= 1.40D-04 + + Cycle 441 Pass 1 IDiag 3: + E= 89.1509424981232 Delta-E= -0.000000195640 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 441 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-08 BMatP= 7.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-01-0.466D-01 0.345D-02-0.224D-02-0.122D-01 0.565D-02 + Coeff-Com: 0.879D-02 0.118D-02 0.553D-02-0.604D-02 0.706D-01-0.602D-01 + Coeff-Com: -0.388D-01 0.312D-01-0.207D-01 0.172D-01 0.468D-02-0.378D-02 + Coeff-Com: 0.218D+01-0.118D+01 + Coeff: 0.434D-01-0.466D-01 0.345D-02-0.224D-02-0.122D-01 0.565D-02 + Coeff: 0.879D-02 0.118D-02 0.553D-02-0.604D-02 0.706D-01-0.602D-01 + Coeff: -0.388D-01 0.312D-01-0.207D-01 0.172D-01 0.468D-02-0.378D-02 + Coeff: 0.218D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.97D-06 MaxDP=1.58D-04 DE=-1.96D-07 OVMax= 1.53D-04 + + Cycle 442 Pass 1 IDiag 3: + E= 89.1509427285637 Delta-E= 0.000000230440 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 442 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 7.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-01-0.284D-01 0.636D-02-0.303D-02-0.111D-01 0.737D-02 + Coeff-Com: 0.528D-02 0.248D-02 0.575D-02-0.584D-02 0.713D-01-0.605D-01 + Coeff-Com: -0.453D-01 0.404D-01-0.247D-01 0.193D-01 0.316D-02-0.361D-02 + Coeff-Com: -0.796D+00 0.179D+01 + Coeff: 0.223D-01-0.284D-01 0.636D-02-0.303D-02-0.111D-01 0.737D-02 + Coeff: 0.528D-02 0.248D-02 0.575D-02-0.584D-02 0.713D-01-0.605D-01 + Coeff: -0.453D-01 0.404D-01-0.247D-01 0.193D-01 0.316D-02-0.361D-02 + Coeff: -0.796D+00 0.179D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.08D-07 MaxDP=8.26D-06 DE= 2.30D-07 OVMax= 7.72D-06 + + Cycle 443 Pass 1 IDiag 3: + E= 89.1509427160172 Delta-E= -0.000000012546 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 443 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-01-0.231D-01 0.639D-02-0.297D-02-0.645D-02 0.314D-02 + Coeff-Com: 0.433D-02 0.283D-02 0.401D-02-0.557D-02 0.676D-01-0.546D-01 + Coeff-Com: -0.461D-01 0.415D-01-0.253D-01 0.194D-01 0.286D-02-0.389D-02 + Coeff-Com: 0.154D+01-0.540D+00 + Coeff: 0.171D-01-0.231D-01 0.639D-02-0.297D-02-0.645D-02 0.314D-02 + Coeff: 0.433D-02 0.283D-02 0.401D-02-0.557D-02 0.676D-01-0.546D-01 + Coeff: -0.461D-01 0.415D-01-0.253D-01 0.194D-01 0.286D-02-0.389D-02 + Coeff: 0.154D+01-0.540D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.47D-06 MaxDP=1.22D-04 DE=-1.25D-08 OVMax= 1.05D-04 + + Cycle 444 Pass 1 IDiag 3: + E= 89.1509425408758 Delta-E= -0.000000175141 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 444 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.99D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-08 BMatP= 7.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D-01-0.254D-01 0.575D-02-0.282D-02-0.106D-01 0.638D-02 + Coeff-Com: 0.626D-02 0.189D-02 0.562D-02-0.529D-02 0.646D-01-0.536D-01 + Coeff-Com: -0.462D-01 0.410D-01-0.248D-01 0.192D-01 0.298D-02-0.364D-02 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: 0.198D-01-0.254D-01 0.575D-02-0.282D-02-0.106D-01 0.638D-02 + Coeff: 0.626D-02 0.189D-02 0.562D-02-0.529D-02 0.646D-01-0.536D-01 + Coeff: -0.462D-01 0.410D-01-0.248D-01 0.192D-01 0.298D-02-0.364D-02 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=1.51D-04 DE=-1.75D-07 OVMax= 1.31D-04 + + Cycle 445 Pass 1 IDiag 3: + E= 89.1509427562260 Delta-E= 0.000000215350 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 445 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.99D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 7.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-01-0.236D-01 0.520D-02-0.286D-02-0.845D-02 0.513D-02 + Coeff-Com: 0.534D-02 0.182D-02 0.537D-02-0.418D-02 0.589D-01-0.477D-01 + Coeff-Com: -0.477D-01 0.427D-01-0.255D-01 0.194D-01 0.278D-02-0.405D-02 + Coeff-Com: -0.918D+00 0.192D+01 + Coeff: 0.184D-01-0.236D-01 0.520D-02-0.286D-02-0.845D-02 0.513D-02 + Coeff: 0.534D-02 0.182D-02 0.537D-02-0.418D-02 0.589D-01-0.477D-01 + Coeff: -0.477D-01 0.427D-01-0.255D-01 0.194D-01 0.278D-02-0.405D-02 + Coeff: -0.918D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=5.87D-06 DE= 2.15D-07 OVMax= 1.09D-05 + + Cycle 446 Pass 1 IDiag 3: + E= 89.1509427610245 Delta-E= 0.000000004798 Rises=F Damp=F + DIIS: error= 1.98D-05 at cycle 446 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.98D-05 + ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-08 BMatP= 7.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D-01-0.492D-01 0.274D-02-0.338D-02-0.302D-02-0.245D-02 + Coeff-Com: 0.759D-02 0.214D-02 0.188D-02-0.691D-02 0.693D-01-0.563D-01 + Coeff-Com: -0.334D-01 0.271D-01-0.186D-01 0.152D-01 0.483D-02-0.380D-02 + Coeff-Com: -0.247D+01 0.347D+01 + Coeff: 0.474D-01-0.492D-01 0.274D-02-0.338D-02-0.302D-02-0.245D-02 + Coeff: 0.759D-02 0.214D-02 0.188D-02-0.691D-02 0.693D-01-0.563D-01 + Coeff: -0.334D-01 0.271D-01-0.186D-01 0.152D-01 0.483D-02-0.380D-02 + Coeff: -0.247D+01 0.347D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=1.19D-04 DE= 4.80D-09 OVMax= 1.55D-04 + + Cycle 447 Pass 1 IDiag 3: + E= 89.1509425796585 Delta-E= -0.000000181366 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 447 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.98D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-08 BMatP= 7.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-01-0.562D-01 0.220D-02-0.333D-02-0.110D-01 0.585D-02 + Coeff-Com: 0.847D-02 0.163D-02 0.465D-02-0.731D-02 0.686D-01-0.575D-01 + Coeff-Com: -0.335D-01 0.265D-01-0.200D-01 0.167D-01 0.455D-02-0.335D-02 + Coeff-Com: 0.200D+01-0.996D+00 + Coeff: 0.543D-01-0.562D-01 0.220D-02-0.333D-02-0.110D-01 0.585D-02 + Coeff: 0.847D-02 0.163D-02 0.465D-02-0.731D-02 0.686D-01-0.575D-01 + Coeff: -0.335D-01 0.265D-01-0.200D-01 0.167D-01 0.455D-02-0.335D-02 + Coeff: 0.200D+01-0.996D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.04D-04 DE=-1.81D-07 OVMax= 1.57D-04 + + Cycle 448 Pass 1 IDiag 3: + E= 89.1509427454721 Delta-E= 0.000000165814 Rises=F Damp=F + DIIS: error= 1.98D-05 at cycle 448 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.98D-05 + ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 7.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D-01-0.266D-01 0.546D-02-0.232D-02-0.917D-02 0.350D-02 + Coeff-Com: 0.788D-02 0.218D-02 0.348D-02-0.756D-02 0.726D-01-0.596D-01 + Coeff-Com: -0.360D-01 0.305D-01-0.230D-01 0.188D-01 0.334D-02-0.294D-02 + Coeff-Com: -0.666D+00 0.166D+01 + Coeff: 0.209D-01-0.266D-01 0.546D-02-0.232D-02-0.917D-02 0.350D-02 + Coeff: 0.788D-02 0.218D-02 0.348D-02-0.756D-02 0.726D-01-0.596D-01 + Coeff: -0.360D-01 0.305D-01-0.230D-01 0.188D-01 0.334D-02-0.294D-02 + Coeff: -0.666D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.11D-07 MaxDP=6.59D-05 DE= 1.66D-07 OVMax= 5.93D-05 + + Cycle 449 Pass 1 IDiag 3: + E= 89.1509426573257 Delta-E= -0.000000088146 Rises=F Damp=F + DIIS: error= 1.99D-05 at cycle 449 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.98D-05 + ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 7.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-01 0.596D-02 0.842D-02 0.151D-02-0.892D-02 0.519D-02 + Coeff-Com: 0.219D-02 0.237D-02 0.469D-02 0.557D-03 0.627D-01-0.537D-01 + Coeff-Com: -0.455D-01 0.385D-01-0.256D-01 0.220D-01 0.123D-02-0.414D-02 + Coeff-Com: 0.484D+01-0.384D+01 + Coeff: -0.166D-01 0.596D-02 0.842D-02 0.151D-02-0.892D-02 0.519D-02 + Coeff: 0.219D-02 0.237D-02 0.469D-02 0.557D-03 0.627D-01-0.537D-01 + Coeff: -0.455D-01 0.385D-01-0.256D-01 0.220D-01 0.123D-02-0.414D-02 + Coeff: 0.484D+01-0.384D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.87D-04 DE=-8.81D-08 OVMax= 1.73D-04 + + Cycle 450 Pass 1 IDiag 3: + E= 89.1509428935515 Delta-E= 0.000000236226 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 450 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 7.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-01-0.455D-01-0.100D-02 0.333D-02-0.637D-02-0.342D-03 + Coeff-Com: 0.380D-02-0.407D-03 0.615D-02 0.479D-02 0.440D-01-0.341D-01 + Coeff-Com: -0.565D-01 0.443D-01-0.219D-01 0.186D-01 0.270D-02-0.668D-02 + Coeff-Com: -0.112D+01 0.212D+01 + Coeff: 0.451D-01-0.455D-01-0.100D-02 0.333D-02-0.637D-02-0.342D-03 + Coeff: 0.380D-02-0.407D-03 0.615D-02 0.479D-02 0.440D-01-0.341D-01 + Coeff: -0.565D-01 0.443D-01-0.219D-01 0.186D-01 0.270D-02-0.668D-02 + Coeff: -0.112D+01 0.212D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.69D-07 MaxDP=8.17D-05 DE= 2.36D-07 OVMax= 8.52D-05 + + Cycle 451 Pass 1 IDiag 3: + E= 89.1509429801763 Delta-E= 0.000000086625 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 451 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.95D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 7.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D-01-0.544D-01 0.101D-01-0.991D-02-0.366D-02 0.121D-01 + Coeff-Com: -0.693D-02 0.188D-02 0.644D-02 0.624D-02 0.669D-01-0.572D-01 + Coeff-Com: -0.690D-01 0.587D-01-0.277D-01 0.226D-01 0.167D-02-0.647D-02 + Coeff-Com: -0.301D+01 0.401D+01 + Coeff: 0.485D-01-0.544D-01 0.101D-01-0.991D-02-0.366D-02 0.121D-01 + Coeff: -0.693D-02 0.188D-02 0.644D-02 0.624D-02 0.669D-01-0.572D-01 + Coeff: -0.690D-01 0.587D-01-0.277D-01 0.226D-01 0.167D-02-0.647D-02 + Coeff: -0.301D+01 0.401D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=1.65D-04 DE= 8.66D-08 OVMax= 2.55D-04 + + Cycle 452 Pass 1 IDiag 3: + E= 89.1509430794658 Delta-E= 0.000000099290 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 452 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 6.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-01 0.973D-02 0.384D-02 0.803D-02 0.878D-02-0.186D-01 + Coeff-Com: 0.133D-02-0.587D-02 0.106D-01 0.165D-01 0.368D-01-0.282D-01 + Coeff-Com: -0.683D-01 0.394D-01-0.660D-02 0.141D-01 0.557D-02-0.134D-01 + Coeff-Com: -0.104D+01 0.204D+01 + Coeff: -0.153D-01 0.973D-02 0.384D-02 0.803D-02 0.878D-02-0.186D-01 + Coeff: 0.133D-02-0.587D-02 0.106D-01 0.165D-01 0.368D-01-0.282D-01 + Coeff: -0.683D-01 0.394D-01-0.660D-02 0.141D-01 0.557D-02-0.134D-01 + Coeff: -0.104D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-06 MaxDP=1.72D-04 DE= 9.93D-08 OVMax= 2.59D-04 + + Cycle 453 Pass 1 IDiag 3: + E= 89.1509430524975 Delta-E= -0.000000026968 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 453 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 6.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.663D-01-0.632D-01-0.104D-02-0.561D-02 0.842D-02-0.320D-02 + Coeff-Com: -0.395D-02-0.243D-02 0.276D-02 0.170D-01 0.402D-01-0.271D-01 + Coeff-Com: -0.776D-01 0.568D-01-0.190D-01 0.176D-01 0.426D-02-0.115D-01 + Coeff-Com: -0.288D+00 0.129D+01 + Coeff: 0.663D-01-0.632D-01-0.104D-02-0.561D-02 0.842D-02-0.320D-02 + Coeff: -0.395D-02-0.243D-02 0.276D-02 0.170D-01 0.402D-01-0.271D-01 + Coeff: -0.776D-01 0.568D-01-0.190D-01 0.176D-01 0.426D-02-0.115D-01 + Coeff: -0.288D+00 0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.17D-04 DE=-2.70D-08 OVMax= 9.74D-05 + + Cycle 454 Pass 1 IDiag 3: + E= 89.1509429015741 Delta-E= -0.000000150923 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 454 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 6.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.538D-01-0.524D-01 0.105D-03-0.367D-02 0.708D-02-0.448D-02 + Coeff-Com: -0.256D-02-0.245D-02 0.374D-02 0.150D-01 0.425D-01-0.300D-01 + Coeff-Com: -0.736D-01 0.533D-01-0.181D-01 0.175D-01 0.424D-02-0.112D-01 + Coeff-Com: 0.979D+00 0.226D-01 + Coeff: 0.538D-01-0.524D-01 0.105D-03-0.367D-02 0.708D-02-0.448D-02 + Coeff: -0.256D-02-0.245D-02 0.374D-02 0.150D-01 0.425D-01-0.300D-01 + Coeff: -0.736D-01 0.533D-01-0.181D-01 0.175D-01 0.424D-02-0.112D-01 + Coeff: 0.979D+00 0.226D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.27D-05 DE=-1.51D-07 OVMax= 6.36D-05 + + Cycle 455 Pass 1 IDiag 3: + E= 89.1509429013049 Delta-E= -0.000000000269 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 455 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.95D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 6.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-01-0.353D-01 0.124D-02-0.622D-03 0.709D-02-0.922D-02 + Coeff-Com: 0.296D-02-0.413D-02-0.163D-02 0.779D-02 0.685D-01-0.535D-01 + Coeff-Com: -0.502D-01 0.375D-01-0.159D-01 0.173D-01 0.436D-02-0.104D-01 + Coeff-Com: 0.312D+00 0.689D+00 + Coeff: 0.334D-01-0.353D-01 0.124D-02-0.622D-03 0.709D-02-0.922D-02 + Coeff: 0.296D-02-0.413D-02-0.163D-02 0.779D-02 0.685D-01-0.535D-01 + Coeff: -0.502D-01 0.375D-01-0.159D-01 0.173D-01 0.436D-02-0.104D-01 + Coeff: 0.312D+00 0.689D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=1.21D-04 DE=-2.69D-10 OVMax= 1.02D-04 + + Cycle 456 Pass 1 IDiag 3: + E= 89.1509427491410 Delta-E= -0.000000152164 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 456 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.95D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-08 BMatP= 6.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-01-0.340D-01-0.119D-02 0.561D-02 0.818D-03-0.750D-02 + Coeff-Com: 0.709D-02-0.792D-02-0.186D-02 0.113D-01 0.734D-01-0.572D-01 + Coeff-Com: -0.591D-01 0.459D-01-0.190D-01 0.192D-01 0.519D-02-0.126D-01 + Coeff-Com: 0.338D+01-0.237D+01 + Coeff: 0.304D-01-0.340D-01-0.119D-02 0.561D-02 0.818D-03-0.750D-02 + Coeff: 0.709D-02-0.792D-02-0.186D-02 0.113D-01 0.734D-01-0.572D-01 + Coeff: -0.591D-01 0.459D-01-0.190D-01 0.192D-01 0.519D-02-0.126D-01 + Coeff: 0.338D+01-0.237D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.13D-06 MaxDP=2.89D-04 DE=-1.52D-07 OVMax= 2.44D-04 + + Cycle 457 Pass 1 IDiag 3: + E= 89.1509431179302 Delta-E= 0.000000368789 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 457 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.93D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 6.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-01-0.364D-01 0.343D-02-0.424D-02-0.142D-02 0.624D-02 + Coeff-Com: -0.377D-02-0.313D-02 0.374D-03 0.101D-01 0.695D-01-0.616D-01 + Coeff-Com: -0.460D-01 0.375D-01-0.168D-01 0.193D-01 0.341D-02-0.113D-01 + Coeff-Com: -0.375D+00 0.138D+01 + Coeff: 0.337D-01-0.364D-01 0.343D-02-0.424D-02-0.142D-02 0.624D-02 + Coeff: -0.377D-02-0.313D-02 0.374D-03 0.101D-01 0.695D-01-0.616D-01 + Coeff: -0.460D-01 0.375D-01-0.168D-01 0.193D-01 0.341D-02-0.113D-01 + Coeff: -0.375D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.22D-07 MaxDP=1.59D-05 DE= 3.69D-07 OVMax= 2.53D-05 + + Cycle 458 Pass 1 IDiag 3: + E= 89.1509431095537 Delta-E= -0.000000008376 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 458 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.93D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 6.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D-01-0.476D-01 0.673D-03-0.190D-02 0.382D-02-0.753D-02 + Coeff-Com: 0.587D-02-0.231D-02-0.487D-02 0.314D-02 0.654D-01-0.524D-01 + Coeff-Com: -0.363D-01 0.304D-01-0.171D-01 0.177D-01 0.446D-02-0.945D-02 + Coeff-Com: 0.294D-01 0.971D+00 + Coeff: 0.474D-01-0.476D-01 0.673D-03-0.190D-02 0.382D-02-0.753D-02 + Coeff: 0.587D-02-0.231D-02-0.487D-02 0.314D-02 0.654D-01-0.524D-01 + Coeff: -0.363D-01 0.304D-01-0.171D-01 0.177D-01 0.446D-02-0.945D-02 + Coeff: 0.294D-01 0.971D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=1.22D-04 DE=-8.38D-09 OVMax= 1.06D-04 + + Cycle 459 Pass 1 IDiag 3: + E= 89.1509429559619 Delta-E= -0.000000153592 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 459 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.94D-05 + ErrMax= 1.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 6.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.797D-01-0.772D-01-0.406D-02 0.452D-02-0.579D-02-0.327D-02 + Coeff-Com: 0.912D-02-0.596D-02-0.248D-02 0.829D-02 0.544D-01-0.423D-01 + Coeff-Com: -0.466D-01 0.359D-01-0.179D-01 0.175D-01 0.628D-02-0.113D-01 + Coeff-Com: 0.317D+01-0.217D+01 + Coeff: 0.797D-01-0.772D-01-0.406D-02 0.452D-02-0.579D-02-0.327D-02 + Coeff: 0.912D-02-0.596D-02-0.248D-02 0.829D-02 0.544D-01-0.423D-01 + Coeff: -0.466D-01 0.359D-01-0.179D-01 0.175D-01 0.628D-02-0.113D-01 + Coeff: 0.317D+01-0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.69D-04 DE=-1.54D-07 OVMax= 2.37D-04 + + Cycle 460 Pass 1 IDiag 3: + E= 89.1509432964222 Delta-E= 0.000000340460 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 460 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 6.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.870D-02-0.162D-01 0.887D-02-0.775D-03-0.492D-02 0.731D-02 + Coeff-Com: -0.665D-02-0.202D-03-0.638D-03 0.859D-02 0.649D-01-0.573D-01 + Coeff-Com: -0.448D-01 0.384D-01-0.185D-01 0.199D-01 0.228D-02-0.996D-02 + Coeff-Com: -0.411D+00 0.141D+01 + Coeff: 0.870D-02-0.162D-01 0.887D-02-0.775D-03-0.492D-02 0.731D-02 + Coeff: -0.665D-02-0.202D-03-0.638D-03 0.859D-02 0.649D-01-0.573D-01 + Coeff: -0.448D-01 0.384D-01-0.185D-01 0.199D-01 0.228D-02-0.996D-02 + Coeff: -0.411D+00 0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=9.51D-06 DE= 3.40D-07 OVMax= 1.19D-05 + + Cycle 461 Pass 1 IDiag 3: + E= 89.1509432898056 Delta-E= -0.000000006617 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 461 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-08 BMatP= 6.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.600D-01-0.586D-01-0.873D-03-0.952D-03 0.165D-02-0.733D-02 + Coeff-Com: 0.712D-02-0.176D-02-0.389D-02 0.116D-02 0.662D-01-0.524D-01 + Coeff-Com: -0.372D-01 0.312D-01-0.182D-01 0.179D-01 0.453D-02-0.885D-02 + Coeff-Com: -0.142D+00 0.114D+01 + Coeff: 0.600D-01-0.586D-01-0.873D-03-0.952D-03 0.165D-02-0.733D-02 + Coeff: 0.712D-02-0.176D-02-0.389D-02 0.116D-02 0.662D-01-0.524D-01 + Coeff: -0.372D-01 0.312D-01-0.182D-01 0.179D-01 0.453D-02-0.885D-02 + Coeff: -0.142D+00 0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.34D-06 MaxDP=1.23D-04 DE=-6.62D-09 OVMax= 1.06D-04 + + Cycle 462 Pass 1 IDiag 3: + E= 89.1509431350432 Delta-E= -0.000000154762 Rises=F Damp=F + DIIS: error= 1.94D-05 at cycle 462 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.92D-05 + ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 6.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.103D+00-0.970D-01-0.583D-02 0.375D-02-0.918D-02-0.140D-02 + Coeff-Com: 0.102D-01-0.542D-02-0.108D-02 0.569D-02 0.640D-01-0.511D-01 + Coeff-Com: -0.488D-01 0.386D-01-0.194D-01 0.181D-01 0.587D-02-0.106D-01 + Coeff-Com: 0.296D+01-0.196D+01 + Coeff: 0.103D+00-0.970D-01-0.583D-02 0.375D-02-0.918D-02-0.140D-02 + Coeff: 0.102D-01-0.542D-02-0.108D-02 0.569D-02 0.640D-01-0.511D-01 + Coeff: -0.488D-01 0.386D-01-0.194D-01 0.181D-01 0.587D-02-0.106D-01 + Coeff: 0.296D+01-0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.65D-06 MaxDP=2.47D-04 DE=-1.55D-07 OVMax= 2.17D-04 + + Cycle 463 Pass 1 IDiag 3: + E= 89.1509434462596 Delta-E= 0.000000311216 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 463 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.92D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 6.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-01-0.186D-01 0.753D-02 0.123D-02-0.700D-02 0.680D-02 + Coeff-Com: -0.425D-02-0.304D-03 0.118D-03 0.684D-02 0.647D-01-0.549D-01 + Coeff-Com: -0.475D-01 0.406D-01-0.208D-01 0.208D-01 0.218D-02-0.950D-02 + Coeff-Com: -0.467D+00 0.147D+01 + Coeff: 0.113D-01-0.186D-01 0.753D-02 0.123D-02-0.700D-02 0.680D-02 + Coeff: -0.425D-02-0.304D-03 0.118D-03 0.684D-02 0.647D-01-0.549D-01 + Coeff: -0.475D-01 0.406D-01-0.208D-01 0.208D-01 0.218D-02-0.950D-02 + Coeff: -0.467D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.91D-06 DE= 3.11D-07 OVMax= 1.00D-05 + + Cycle 464 Pass 1 IDiag 3: + E= 89.1509434447662 Delta-E= -0.000000001493 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 464 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 6.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.606D-01-0.593D-01-0.206D-03-0.140D-02 0.876D-03-0.675D-02 + Coeff-Com: 0.715D-02-0.115D-02-0.302D-02-0.754D-04 0.651D-01-0.523D-01 + Coeff-Com: -0.337D-01 0.277D-01-0.173D-01 0.174D-01 0.464D-02-0.837D-02 + Coeff-Com: -0.224D+00 0.122D+01 + Coeff: 0.606D-01-0.593D-01-0.206D-03-0.140D-02 0.876D-03-0.675D-02 + Coeff: 0.715D-02-0.115D-02-0.302D-02-0.754D-04 0.651D-01-0.523D-01 + Coeff: -0.337D-01 0.277D-01-0.173D-01 0.174D-01 0.464D-02-0.837D-02 + Coeff: -0.224D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=1.22D-04 DE=-1.49D-09 OVMax= 1.05D-04 + + Cycle 465 Pass 1 IDiag 3: + E= 89.1509432908570 Delta-E= -0.000000153909 Rises=F Damp=F + DIIS: error= 1.93D-05 at cycle 465 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.91D-05 + ErrMax= 1.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-08 BMatP= 6.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+00-0.960D-01-0.375D-02 0.274D-02-0.113D-01 0.154D-02 + Coeff-Com: 0.911D-02-0.411D-02-0.651D-03 0.446D-02 0.642D-01-0.530D-01 + Coeff-Com: -0.424D-01 0.326D-01-0.179D-01 0.177D-01 0.554D-02-0.966D-02 + Coeff-Com: 0.290D+01-0.190D+01 + Coeff: 0.100D+00-0.960D-01-0.375D-02 0.274D-02-0.113D-01 0.154D-02 + Coeff: 0.911D-02-0.411D-02-0.651D-03 0.446D-02 0.642D-01-0.530D-01 + Coeff: -0.424D-01 0.326D-01-0.179D-01 0.177D-01 0.554D-02-0.966D-02 + Coeff: 0.290D+01-0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=2.38D-04 DE=-1.54D-07 OVMax= 2.08D-04 + + Cycle 466 Pass 1 IDiag 1: + E= 89.1509435901662 Delta-E= 0.000000299309 Rises=F Damp=F + DIIS: error= 1.91D-05 at cycle 466 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.91D-05 + ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 6.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-01-0.210D-01 0.686D-02 0.132D-02-0.727D-02 0.575D-02 + Coeff-Com: -0.256D-02 0.306D-03 0.546D-03 0.523D-02 0.655D-01-0.563D-01 + Coeff-Com: -0.447D-01 0.376D-01-0.198D-01 0.203D-01 0.249D-02-0.904D-02 + Coeff-Com: -0.466D+00 0.147D+01 + Coeff: 0.142D-01-0.210D-01 0.686D-02 0.132D-02-0.727D-02 0.575D-02 + Coeff: -0.256D-02 0.306D-03 0.546D-03 0.523D-02 0.655D-01-0.563D-01 + Coeff: -0.447D-01 0.376D-01-0.198D-01 0.203D-01 0.249D-02-0.904D-02 + Coeff: -0.466D+00 0.147D+01 + RMSDP=1.15D-07 MaxDP=7.99D-06 DE= 2.99D-07 OVMax= 2.08D-04 + + Cycle 467 Pass 1 IDiag 3: + E= 89.1509435823136 Delta-E= -0.000000007853 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 467 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-08 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-01-0.546D-01 0.746D-03-0.120D-02-0.166D-03-0.546D-02 + Coeff-Com: 0.628D-02-0.561D-03-0.207D-02 0.526D-04 0.637D-01-0.521D-01 + Coeff-Com: -0.352D-01 0.297D-01-0.180D-01 0.177D-01 0.421D-02-0.794D-02 + Coeff-Com: -0.141D+00 0.114D+01 + Coeff: 0.549D-01-0.546D-01 0.746D-03-0.120D-02-0.166D-03-0.546D-02 + Coeff: 0.628D-02-0.561D-03-0.207D-02 0.526D-04 0.637D-01-0.521D-01 + Coeff: -0.352D-01 0.297D-01-0.180D-01 0.177D-01 0.421D-02-0.794D-02 + Coeff: -0.141D+00 0.114D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.22D-04 DE=-7.85D-09 OVMax= 1.06D-04 + + Cycle 468 Pass 1 IDiag 3: + E= 89.1509434283171 Delta-E= -0.000000153997 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 468 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.90D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 6.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.872D-01-0.846D-01-0.198D-02 0.201D-02-0.116D-01 0.316D-02 + Coeff-Com: 0.742D-02-0.267D-02 0.625D-03 0.333D-02 0.646D-01-0.539D-01 + Coeff-Com: -0.450D-01 0.360D-01-0.196D-01 0.185D-01 0.489D-02-0.900D-02 + Coeff-Com: 0.280D+01-0.180D+01 + Coeff: 0.872D-01-0.846D-01-0.198D-02 0.201D-02-0.116D-01 0.316D-02 + Coeff: 0.742D-02-0.267D-02 0.625D-03 0.333D-02 0.646D-01-0.539D-01 + Coeff: -0.450D-01 0.360D-01-0.196D-01 0.185D-01 0.489D-02-0.900D-02 + Coeff: 0.280D+01-0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-06 MaxDP=2.25D-04 DE=-1.54D-07 OVMax= 1.98D-04 + + Cycle 469 Pass 1 IDiag 3: + E= 89.1509437114264 Delta-E= 0.000000283109 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 469 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.90D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-08 BMatP= 6.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D-01-0.273D-01 0.561D-02 0.170D-02-0.840D-02 0.605D-02 + Coeff-Com: -0.140D-02 0.360D-03 0.144D-02 0.425D-02 0.638D-01-0.540D-01 + Coeff-Com: -0.483D-01 0.411D-01-0.216D-01 0.215D-01 0.168D-02-0.840D-02 + Coeff-Com: -0.500D+00 0.150D+01 + Coeff: 0.215D-01-0.273D-01 0.561D-02 0.170D-02-0.840D-02 0.605D-02 + Coeff: -0.140D-02 0.360D-03 0.144D-02 0.425D-02 0.638D-01-0.540D-01 + Coeff: -0.483D-01 0.411D-01-0.216D-01 0.215D-01 0.168D-02-0.840D-02 + Coeff: -0.500D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=6.18D-06 DE= 2.83D-07 OVMax= 6.10D-06 + + Cycle 470 Pass 1 IDiag 3: + E= 89.1509437051836 Delta-E= -0.000000006243 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 470 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-08 BMatP= 6.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.502D-01-0.505D-01 0.132D-02-0.129D-02-0.404D-03-0.516D-02 + Coeff-Com: 0.622D-02-0.263D-03-0.191D-02-0.629D-03 0.638D-01-0.522D-01 + Coeff-Com: -0.328D-01 0.271D-01-0.173D-01 0.171D-01 0.448D-02-0.763D-02 + Coeff-Com: -0.226D+00 0.123D+01 + Coeff: 0.502D-01-0.505D-01 0.132D-02-0.129D-02-0.404D-03-0.516D-02 + Coeff: 0.622D-02-0.263D-03-0.191D-02-0.629D-03 0.638D-01-0.522D-01 + Coeff: -0.328D-01 0.271D-01-0.173D-01 0.171D-01 0.448D-02-0.763D-02 + Coeff: -0.226D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.37D-06 MaxDP=1.22D-04 DE=-6.24D-09 OVMax= 1.06D-04 + + Cycle 471 Pass 1 IDiag 3: + E= 89.1509435510497 Delta-E= -0.000000154134 Rises=F Damp=F + DIIS: error= 1.90D-05 at cycle 471 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.89D-05 + ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 6.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.713D-01-0.709D-01-0.752D-05 0.226D-02-0.118D-01 0.373D-02 + Coeff-Com: 0.649D-02-0.197D-02 0.712D-03 0.272D-02 0.657D-01-0.559D-01 + Coeff-Com: -0.396D-01 0.300D-01-0.173D-01 0.177D-01 0.493D-02-0.851D-02 + Coeff-Com: 0.270D+01-0.170D+01 + Coeff: 0.713D-01-0.709D-01-0.752D-05 0.226D-02-0.118D-01 0.373D-02 + Coeff: 0.649D-02-0.197D-02 0.712D-03 0.272D-02 0.657D-01-0.559D-01 + Coeff: -0.396D-01 0.300D-01-0.173D-01 0.177D-01 0.493D-02-0.851D-02 + Coeff: 0.270D+01-0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=2.12D-04 DE=-1.54D-07 OVMax= 1.86D-04 + + Cycle 472 Pass 1 IDiag 3: + E= 89.1509438183484 Delta-E= 0.000000267299 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 472 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-08 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.258D-01-0.310D-01 0.511D-02 0.895D-03-0.857D-02 0.678D-02 + Coeff-Com: -0.109D-02 0.549D-03 0.139D-02 0.349D-02 0.622D-01-0.526D-01 + Coeff-Com: -0.466D-01 0.402D-01-0.219D-01 0.210D-01 0.204D-02-0.805D-02 + Coeff-Com: -0.533D+00 0.153D+01 + Coeff: 0.258D-01-0.310D-01 0.511D-02 0.895D-03-0.857D-02 0.678D-02 + Coeff: -0.109D-02 0.549D-03 0.139D-02 0.349D-02 0.622D-01-0.526D-01 + Coeff: -0.466D-01 0.402D-01-0.219D-01 0.210D-01 0.204D-02-0.805D-02 + Coeff: -0.533D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.37D-08 MaxDP=5.38D-06 DE= 2.67D-07 OVMax= 5.64D-06 + + Cycle 473 Pass 1 IDiag 3: + E= 89.1509438124704 Delta-E= -0.000000005878 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 473 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 6.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-01-0.496D-01 0.104D-02-0.105D-02-0.740D-03-0.534D-02 + Coeff-Com: 0.693D-02-0.228D-03-0.151D-02-0.110D-02 0.625D-01-0.507D-01 + Coeff-Com: -0.334D-01 0.274D-01-0.177D-01 0.172D-01 0.434D-02-0.731D-02 + Coeff-Com: -0.254D+00 0.125D+01 + Coeff: 0.494D-01-0.496D-01 0.104D-02-0.105D-02-0.740D-03-0.534D-02 + Coeff: 0.693D-02-0.228D-03-0.151D-02-0.110D-02 0.625D-01-0.507D-01 + Coeff: -0.334D-01 0.274D-01-0.177D-01 0.172D-01 0.434D-02-0.731D-02 + Coeff: -0.254D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=1.22D-04 DE=-5.88D-09 OVMax= 1.05D-04 + + Cycle 474 Pass 1 IDiag 3: + E= 89.1509436585793 Delta-E= -0.000000153891 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 474 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.88D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-08 BMatP= 6.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.723D-01-0.130D-02 0.245D-02-0.112D-01 0.250D-02 + Coeff-Com: 0.793D-02-0.201D-02 0.771D-03 0.186D-02 0.629D-01-0.523D-01 + Coeff-Com: -0.416D-01 0.326D-01-0.188D-01 0.179D-01 0.500D-02-0.827D-02 + Coeff-Com: 0.263D+01-0.163D+01 + Coeff: 0.735D-01-0.723D-01-0.130D-02 0.245D-02-0.112D-01 0.250D-02 + Coeff: 0.793D-02-0.201D-02 0.771D-03 0.186D-02 0.629D-01-0.523D-01 + Coeff: -0.416D-01 0.326D-01-0.188D-01 0.179D-01 0.500D-02-0.827D-02 + Coeff: 0.263D+01-0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=2.03D-04 DE=-1.54D-07 OVMax= 1.78D-04 + + Cycle 475 Pass 1 IDiag 3: + E= 89.1509439149304 Delta-E= 0.000000256351 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 475 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 6.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-01-0.290D-01 0.522D-02 0.951D-03-0.864D-02 0.639D-02 + Coeff-Com: -0.399D-03 0.582D-03 0.159D-02 0.281D-02 0.620D-01-0.521D-01 + Coeff-Com: -0.483D-01 0.427D-01-0.230D-01 0.212D-01 0.169D-02-0.746D-02 + Coeff-Com: -0.561D+00 0.156D+01 + Coeff: 0.236D-01-0.290D-01 0.522D-02 0.951D-03-0.864D-02 0.639D-02 + Coeff: -0.399D-03 0.582D-03 0.159D-02 0.281D-02 0.620D-01-0.521D-01 + Coeff: -0.483D-01 0.427D-01-0.230D-01 0.212D-01 0.169D-02-0.746D-02 + Coeff: -0.561D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.40D-08 MaxDP=4.40D-06 DE= 2.56D-07 OVMax= 5.26D-06 + + Cycle 476 Pass 1 IDiag 3: + E= 89.1509439100601 Delta-E= -0.000000004870 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 476 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 6.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.484D-01-0.488D-01 0.111D-02-0.109D-02-0.875D-03-0.525D-02 + Coeff-Com: 0.711D-02-0.872D-04-0.122D-02-0.163D-02 0.614D-01-0.496D-01 + Coeff-Com: -0.327D-01 0.266D-01-0.174D-01 0.168D-01 0.449D-02-0.710D-02 + Coeff-Com: -0.314D+00 0.131D+01 + Coeff: 0.484D-01-0.488D-01 0.111D-02-0.109D-02-0.875D-03-0.525D-02 + Coeff: 0.711D-02-0.872D-04-0.122D-02-0.163D-02 0.614D-01-0.496D-01 + Coeff: -0.327D-01 0.266D-01-0.174D-01 0.168D-01 0.449D-02-0.710D-02 + Coeff: -0.314D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.39D-06 MaxDP=1.22D-04 DE=-4.87D-09 OVMax= 1.05D-04 + + Cycle 477 Pass 1 IDiag 3: + E= 89.1509437562472 Delta-E= -0.000000153813 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 477 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.88D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 6.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.659D-01-0.657D-01-0.152D-03 0.217D-02-0.110D-01 0.265D-02 + Coeff-Com: 0.744D-02-0.159D-02 0.114D-02 0.107D-02 0.646D-01-0.545D-01 + Coeff-Com: -0.388D-01 0.296D-01-0.173D-01 0.173D-01 0.492D-02-0.780D-02 + Coeff-Com: 0.255D+01-0.155D+01 + Coeff: 0.659D-01-0.657D-01-0.152D-03 0.217D-02-0.110D-01 0.265D-02 + Coeff: 0.744D-02-0.159D-02 0.114D-02 0.107D-02 0.646D-01-0.545D-01 + Coeff: -0.388D-01 0.296D-01-0.173D-01 0.173D-01 0.492D-02-0.780D-02 + Coeff: 0.255D+01-0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.17D-06 MaxDP=1.93D-04 DE=-1.54D-07 OVMax= 1.69D-04 + + Cycle 478 Pass 1 IDiag 3: + E= 89.1509439998863 Delta-E= 0.000000243639 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 478 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-08 BMatP= 6.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D-01-0.322D-01 0.474D-02 0.312D-03-0.882D-02 0.696D-02 + Coeff-Com: -0.210D-03 0.103D-02 0.184D-02 0.162D-02 0.611D-01-0.515D-01 + Coeff-Com: -0.446D-01 0.390D-01-0.219D-01 0.206D-01 0.191D-02-0.716D-02 + Coeff-Com: -0.590D+00 0.159D+01 + Coeff: 0.273D-01-0.322D-01 0.474D-02 0.312D-03-0.882D-02 0.696D-02 + Coeff: -0.210D-03 0.103D-02 0.184D-02 0.162D-02 0.611D-01-0.515D-01 + Coeff: -0.446D-01 0.390D-01-0.219D-01 0.206D-01 0.191D-02-0.716D-02 + Coeff: -0.590D+00 0.159D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.30D-08 MaxDP=4.58D-06 DE= 2.44D-07 OVMax= 6.13D-06 + + Cycle 479 Pass 1 IDiag 3: + E= 89.1509439944739 Delta-E= -0.000000005412 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 479 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.87D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-08 BMatP= 6.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.442D-01-0.450D-01 0.135D-02-0.670D-03-0.114D-02-0.538D-02 + Coeff-Com: 0.733D-02-0.167D-03-0.823D-03-0.185D-02 0.604D-01-0.481D-01 + Coeff-Com: -0.353D-01 0.292D-01-0.182D-01 0.170D-01 0.425D-02-0.682D-02 + Coeff-Com: -0.299D+00 0.130D+01 + Coeff: 0.442D-01-0.450D-01 0.135D-02-0.670D-03-0.114D-02-0.538D-02 + Coeff: 0.733D-02-0.167D-03-0.823D-03-0.185D-02 0.604D-01-0.481D-01 + Coeff: -0.353D-01 0.292D-01-0.182D-01 0.170D-01 0.425D-02-0.682D-02 + Coeff: -0.299D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.21D-04 DE=-5.41D-09 OVMax= 1.05D-04 + + Cycle 480 Pass 1 IDiag 3: + E= 89.1509438408411 Delta-E= -0.000000153633 Rises=F Damp=F + DIIS: error= 1.88D-05 at cycle 480 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.87D-05 + ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-08 BMatP= 6.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.594D-01-0.595D-01-0.271D-03 0.243D-02-0.102D-01 0.133D-02 + Coeff-Com: 0.830D-02-0.191D-02 0.152D-02 0.205D-03 0.616D-01-0.496D-01 + Coeff-Com: -0.433D-01 0.343D-01-0.194D-01 0.179D-01 0.461D-02-0.752D-02 + Coeff-Com: 0.249D+01-0.149D+01 + Coeff: 0.594D-01-0.595D-01-0.271D-03 0.243D-02-0.102D-01 0.133D-02 + Coeff: 0.830D-02-0.191D-02 0.152D-02 0.205D-03 0.616D-01-0.496D-01 + Coeff: -0.433D-01 0.343D-01-0.194D-01 0.179D-01 0.461D-02-0.752D-02 + Coeff: 0.249D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.09D-06 MaxDP=1.84D-04 DE=-1.54D-07 OVMax= 1.61D-04 + + Cycle 481 Pass 1 IDiag 3: + E= 89.1509440732998 Delta-E= 0.000000232459 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 481 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-08 BMatP= 6.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-01-0.318D-01 0.454D-02 0.533D-04-0.835D-02 0.622D-02 + Coeff-Com: 0.719D-03 0.109D-02 0.189D-02 0.114D-02 0.614D-01-0.516D-01 + Coeff-Com: -0.439D-01 0.375D-01-0.211D-01 0.198D-01 0.240D-02-0.708D-02 + Coeff-Com: -0.638D+00 0.164D+01 + Coeff: 0.271D-01-0.318D-01 0.454D-02 0.533D-04-0.835D-02 0.622D-02 + Coeff: 0.719D-03 0.109D-02 0.189D-02 0.114D-02 0.614D-01-0.516D-01 + Coeff: -0.439D-01 0.375D-01-0.211D-01 0.198D-01 0.240D-02-0.708D-02 + Coeff: -0.638D+00 0.164D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.64D-08 MaxDP=3.31D-06 DE= 2.32D-07 OVMax= 6.16D-06 + + Cycle 482 Pass 1 IDiag 3: + E= 89.1509440725758 Delta-E= -0.000000000724 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 482 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 5.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D-01-0.453D-01 0.129D-02-0.106D-02-0.110D-02-0.529D-02 + Coeff-Com: 0.756D-02-0.255D-04-0.597D-03-0.239D-02 0.591D-01-0.469D-01 + Coeff-Com: -0.357D-01 0.305D-01-0.192D-01 0.171D-01 0.400D-02-0.636D-02 + Coeff-Com: -0.557D+00 0.156D+01 + Coeff: 0.447D-01-0.453D-01 0.129D-02-0.106D-02-0.110D-02-0.529D-02 + Coeff: 0.756D-02-0.255D-04-0.597D-03-0.239D-02 0.591D-01-0.469D-01 + Coeff: -0.357D-01 0.305D-01-0.192D-01 0.171D-01 0.400D-02-0.636D-02 + Coeff: -0.557D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=1.21D-04 DE=-7.24D-10 OVMax= 1.06D-04 + + Cycle 483 Pass 1 IDiag 3: + E= 89.1509439198244 Delta-E= -0.000000152751 Rises=F Damp=F + DIIS: error= 1.87D-05 at cycle 483 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.86D-05 + ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 5.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-01-0.549D-01 0.537D-03 0.131D-02-0.940D-02 0.182D-02 + Coeff-Com: 0.764D-02-0.126D-02 0.177D-02-0.406D-03 0.622D-01-0.505D-01 + Coeff-Com: -0.428D-01 0.347D-01-0.201D-01 0.182D-01 0.404D-02-0.691D-02 + Coeff-Com: 0.240D+01-0.140D+01 + Coeff: 0.542D-01-0.549D-01 0.537D-03 0.131D-02-0.940D-02 0.182D-02 + Coeff: 0.764D-02-0.126D-02 0.177D-02-0.406D-03 0.622D-01-0.505D-01 + Coeff: -0.428D-01 0.347D-01-0.201D-01 0.182D-01 0.404D-02-0.691D-02 + Coeff: 0.240D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=1.71D-04 DE=-1.53D-07 OVMax= 1.48D-04 + + Cycle 484 Pass 1 IDiag 3: + E= 89.1509441360386 Delta-E= 0.000000216214 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 484 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.86D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 6.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01-0.344D-01 0.405D-02-0.155D-03-0.830D-02 0.553D-02 + Coeff-Com: 0.203D-02 0.686D-03 0.209D-02 0.246D-03 0.602D-01-0.497D-01 + Coeff-Com: -0.452D-01 0.402D-01-0.231D-01 0.203D-01 0.203D-02-0.649D-02 + Coeff-Com: -0.677D+00 0.168D+01 + Coeff: 0.301D-01-0.344D-01 0.405D-02-0.155D-03-0.830D-02 0.553D-02 + Coeff: 0.203D-02 0.686D-03 0.209D-02 0.246D-03 0.602D-01-0.497D-01 + Coeff: -0.452D-01 0.402D-01-0.231D-01 0.203D-01 0.203D-02-0.649D-02 + Coeff: -0.677D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=3.14D-06 DE= 2.16D-07 OVMax= 5.73D-06 + + Cycle 485 Pass 1 IDiag 3: + E= 89.1509441322578 Delta-E= -0.000000003781 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 485 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 5.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-01-0.407D-01 0.190D-02-0.870D-03-0.169D-02-0.418D-02 + Coeff-Com: 0.657D-02 0.324D-03-0.172D-03-0.221D-02 0.592D-01-0.475D-01 + Coeff-Com: -0.352D-01 0.295D-01-0.185D-01 0.169D-01 0.400D-02-0.634D-02 + Coeff-Com: -0.323D+00 0.132D+01 + Coeff: 0.393D-01-0.407D-01 0.190D-02-0.870D-03-0.169D-02-0.418D-02 + Coeff: 0.657D-02 0.324D-03-0.172D-03-0.221D-02 0.592D-01-0.475D-01 + Coeff: -0.352D-01 0.295D-01-0.185D-01 0.169D-01 0.400D-02-0.634D-02 + Coeff: -0.323D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.21D-04 DE=-3.78D-09 OVMax= 1.04D-04 + + Cycle 486 Pass 1 IDiag 3: + E= 89.1509439788942 Delta-E= -0.000000153364 Rises=F Damp=F + DIIS: error= 1.86D-05 at cycle 486 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 5.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-01-0.490D-01 0.993D-03 0.156D-02-0.932D-02 0.201D-02 + Coeff-Com: 0.693D-02-0.108D-02 0.235D-02-0.595D-03 0.606D-01-0.494D-01 + Coeff-Com: -0.409D-01 0.326D-01-0.191D-01 0.176D-01 0.417D-02-0.682D-02 + Coeff-Com: 0.238D+01-0.138D+01 + Coeff: 0.476D-01-0.490D-01 0.993D-03 0.156D-02-0.932D-02 0.201D-02 + Coeff: 0.693D-02-0.108D-02 0.235D-02-0.595D-03 0.606D-01-0.494D-01 + Coeff: -0.409D-01 0.326D-01-0.191D-01 0.176D-01 0.417D-02-0.682D-02 + Coeff: 0.238D+01-0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-06 MaxDP=1.70D-04 DE=-1.53D-07 OVMax= 1.48D-04 + + Cycle 487 Pass 1 IDiag 3: + E= 89.1509441942408 Delta-E= 0.000000215347 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 487 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 6.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-01-0.329D-01 0.365D-02-0.260D-03-0.792D-02 0.519D-02 + Coeff-Com: 0.221D-02 0.789D-03 0.257D-02-0.134D-03 0.580D-01-0.474D-01 + Coeff-Com: -0.453D-01 0.397D-01-0.226D-01 0.200D-01 0.213D-02-0.644D-02 + Coeff-Com: -0.691D+00 0.169D+01 + Coeff: 0.290D-01-0.329D-01 0.365D-02-0.260D-03-0.792D-02 0.519D-02 + Coeff: 0.221D-02 0.789D-03 0.257D-02-0.134D-03 0.580D-01-0.474D-01 + Coeff: -0.453D-01 0.397D-01-0.226D-01 0.200D-01 0.213D-02-0.644D-02 + Coeff: -0.691D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-08 MaxDP=4.14D-06 DE= 2.15D-07 OVMax= 7.36D-06 + + Cycle 488 Pass 1 IDiag 3: + E= 89.1509441931148 Delta-E= -0.000000001126 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 488 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D-01-0.444D-01 0.165D-02-0.970D-03-0.113D-02-0.553D-02 + Coeff-Com: 0.765D-02 0.215D-03-0.546D-03-0.291D-02 0.587D-01-0.466D-01 + Coeff-Com: -0.334D-01 0.277D-01-0.179D-01 0.161D-01 0.436D-02-0.605D-02 + Coeff-Com: -0.935D+00 0.193D+01 + Coeff: 0.434D-01-0.444D-01 0.165D-02-0.970D-03-0.113D-02-0.553D-02 + Coeff: 0.765D-02 0.215D-03-0.546D-03-0.291D-02 0.587D-01-0.466D-01 + Coeff: -0.334D-01 0.277D-01-0.179D-01 0.161D-01 0.436D-02-0.605D-02 + Coeff: -0.935D+00 0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=1.21D-04 DE=-1.13D-09 OVMax= 1.13D-04 + + Cycle 489 Pass 1 IDiag 3: + E= 89.1509440397303 Delta-E= -0.000000153384 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 489 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D-01-0.532D-01 0.576D-03 0.166D-02-0.896D-02 0.107D-02 + Coeff-Com: 0.768D-02-0.100D-02 0.189D-02-0.108D-02 0.609D-01-0.496D-01 + Coeff-Com: -0.397D-01 0.322D-01-0.198D-01 0.178D-01 0.417D-02-0.646D-02 + Coeff-Com: 0.222D+01-0.122D+01 + Coeff: 0.522D-01-0.532D-01 0.576D-03 0.166D-02-0.896D-02 0.107D-02 + Coeff: 0.768D-02-0.100D-02 0.189D-02-0.108D-02 0.609D-01-0.496D-01 + Coeff: -0.397D-01 0.322D-01-0.198D-01 0.178D-01 0.417D-02-0.646D-02 + Coeff: 0.222D+01-0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.50D-04 DE=-1.53D-07 OVMax= 1.28D-04 + + Cycle 490 Pass 1 IDiag 3: + E= 89.1509442294855 Delta-E= 0.000000189755 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 490 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-01-0.342D-01 0.340D-02 0.319D-03-0.770D-02 0.341D-02 + Coeff-Com: 0.390D-02 0.339D-03 0.233D-02-0.948D-03 0.595D-01-0.487D-01 + Coeff-Com: -0.427D-01 0.375D-01-0.224D-01 0.194D-01 0.269D-02-0.616D-02 + Coeff-Com: -0.756D+00 0.176D+01 + Coeff: 0.304D-01-0.342D-01 0.340D-02 0.319D-03-0.770D-02 0.341D-02 + Coeff: 0.390D-02 0.339D-03 0.233D-02-0.948D-03 0.595D-01-0.487D-01 + Coeff: -0.427D-01 0.375D-01-0.224D-01 0.194D-01 0.269D-02-0.616D-02 + Coeff: -0.756D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.59D-08 MaxDP=5.73D-06 DE= 1.90D-07 OVMax= 5.72D-06 + + Cycle 491 Pass 1 IDiag 3: + E= 89.1509442217766 Delta-E= -0.000000007709 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 491 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.276D-01-0.310D-01 0.373D-02-0.128D-02-0.295D-02-0.607D-03 + Coeff-Com: 0.388D-02 0.106D-02 0.729D-03-0.181D-02 0.582D-01-0.469D-01 + Coeff-Com: -0.391D-01 0.347D-01-0.210D-01 0.185D-01 0.281D-02-0.609D-02 + Coeff-Com: 0.974D+00 0.259D-01 + Coeff: 0.276D-01-0.310D-01 0.373D-02-0.128D-02-0.295D-02-0.607D-03 + Coeff: 0.388D-02 0.106D-02 0.729D-03-0.181D-02 0.582D-01-0.469D-01 + Coeff: -0.391D-01 0.347D-01-0.210D-01 0.185D-01 0.281D-02-0.609D-02 + Coeff: 0.974D+00 0.259D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=1.14D-04 DE=-7.71D-09 OVMax= 9.78D-05 + + Cycle 492 Pass 1 IDiag 3: + E= 89.1509440779864 Delta-E= -0.000000143790 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 492 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.85D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-08 BMatP= 5.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D-01-0.341D-01 0.297D-02 0.613D-03-0.766D-02 0.280D-02 + Coeff-Com: 0.425D-02 0.483D-03 0.217D-02-0.875D-03 0.600D-01-0.495D-01 + Coeff-Com: -0.401D-01 0.338D-01-0.206D-01 0.185D-01 0.317D-02-0.629D-02 + Coeff-Com: 0.237D+01-0.137D+01 + Coeff: 0.306D-01-0.341D-01 0.297D-02 0.613D-03-0.766D-02 0.280D-02 + Coeff: 0.425D-02 0.483D-03 0.217D-02-0.875D-03 0.600D-01-0.495D-01 + Coeff: -0.401D-01 0.338D-01-0.206D-01 0.185D-01 0.317D-02-0.629D-02 + Coeff: 0.237D+01-0.137D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.72D-06 MaxDP=1.52D-04 DE=-1.44D-07 OVMax= 1.31D-04 + + Cycle 493 Pass 1 IDiag 3: + E= 89.1509442679080 Delta-E= 0.000000189922 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 493 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 5.97D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D-01-0.323D-01 0.263D-02 0.520D-04-0.603D-02 0.243D-02 + Coeff-Com: 0.330D-02 0.706D-03 0.172D-02-0.650D-04 0.568D-01-0.463D-01 + Coeff-Com: -0.422D-01 0.366D-01-0.217D-01 0.193D-01 0.272D-02-0.653D-02 + Coeff-Com: -0.818D+00 0.182D+01 + Coeff: 0.291D-01-0.323D-01 0.263D-02 0.520D-04-0.603D-02 0.243D-02 + Coeff: 0.330D-02 0.706D-03 0.172D-02-0.650D-04 0.568D-01-0.463D-01 + Coeff: -0.422D-01 0.366D-01-0.217D-01 0.193D-01 0.272D-02-0.653D-02 + Coeff: -0.818D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.34D-08 MaxDP=6.18D-06 DE= 1.90D-07 OVMax= 6.70D-06 + + Cycle 494 Pass 1 IDiag 3: + E= 89.1509442735596 Delta-E= 0.000000005652 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 494 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=20 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.400D-01-0.417D-01 0.272D-02-0.241D-02-0.186D-03-0.456D-02 + Coeff-Com: 0.632D-02 0.913D-03 0.160D-03-0.401D-02 0.583D-01-0.460D-01 + Coeff-Com: -0.353D-01 0.309D-01-0.194D-01 0.166D-01 0.339D-02-0.531D-02 + Coeff-Com: -0.189D+01 0.289D+01 + Coeff: 0.400D-01-0.417D-01 0.272D-02-0.241D-02-0.186D-03-0.456D-02 + Coeff: 0.632D-02 0.913D-03 0.160D-03-0.401D-02 0.583D-01-0.460D-01 + Coeff: -0.353D-01 0.309D-01-0.194D-01 0.166D-01 0.339D-02-0.531D-02 + Coeff: -0.189D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=1.08D-04 DE= 5.65D-09 OVMax= 1.20D-04 + + Cycle 495 Pass 1 IDiag 3: + E= 89.1509441318822 Delta-E= -0.000000141677 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 495 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 5.87D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.492D-01-0.507D-01 0.165D-02-0.106D-03-0.804D-02 0.248D-02 + Coeff-Com: 0.601D-02-0.699D-04 0.169D-02-0.206D-02 0.601D-01-0.485D-01 + Coeff-Com: -0.389D-01 0.324D-01-0.201D-01 0.175D-01 0.367D-02-0.575D-02 + Coeff-Com: 0.209D+01-0.109D+01 + Coeff: 0.492D-01-0.507D-01 0.165D-02-0.106D-03-0.804D-02 0.248D-02 + Coeff: 0.601D-02-0.699D-04 0.169D-02-0.206D-02 0.601D-01-0.485D-01 + Coeff: -0.389D-01 0.324D-01-0.201D-01 0.175D-01 0.367D-02-0.575D-02 + Coeff: 0.209D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.07D-04 DE=-1.42D-07 OVMax= 1.30D-04 + + Cycle 496 Pass 1 IDiag 1: + E= 89.1509442758843 Delta-E= 0.000000144002 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 496 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 5.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.285D-01-0.327D-01 0.416D-02-0.970D-03-0.688D-02 0.288D-02 + Coeff-Com: 0.440D-02 0.110D-02 0.151D-02-0.264D-02 0.631D-01-0.523D-01 + Coeff-Com: -0.358D-01 0.303D-01-0.197D-01 0.181D-01 0.275D-02-0.543D-02 + Coeff-Com: -0.762D+00 0.176D+01 + Coeff: 0.285D-01-0.327D-01 0.416D-02-0.970D-03-0.688D-02 0.288D-02 + Coeff: 0.440D-02 0.110D-02 0.151D-02-0.264D-02 0.631D-01-0.523D-01 + Coeff: -0.358D-01 0.303D-01-0.197D-01 0.181D-01 0.275D-02-0.543D-02 + Coeff: -0.762D+00 0.176D+01 + RMSDP=3.86D-07 MaxDP=3.84D-05 DE= 1.44D-07 OVMax= 1.30D-04 + + Cycle 497 Pass 1 IDiag 3: + E= 89.1509442326224 Delta-E= -0.000000043262 Rises=F Damp=F + DIIS: error= 1.85D-05 at cycle 497 NSaved= 20. + NSaved=20 IEnMin= 2 EnMin= 89.1505605709872 IErMin=19 ErrMin= 1.84D-05 + ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 20 BigCof= 12.16 CofMax= 10.00 Det=-1.12D-11 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 12.17 CofMax= 10.00 Det=-1.12D-11 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 12.14 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 12.17 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 12.16 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 12.15 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 12.13 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 12.13 CofMax= 10.00 Det=-1.13D-11 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 11.99 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.98 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.97 CofMax= 10.00 Det=-1.14D-11 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.88 CofMax= 10.00 Det=-1.15D-11 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 11.86 CofMax= 10.00 Det=-1.16D-11 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 11.84 CofMax= 10.00 Det=-1.16D-11 + Coeff-Com: 0.118D+02-0.108D+02 + Coeff: 0.118D+02-0.108D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.35D-06 MaxDP=3.38D-04 DE=-4.33D-08 OVMax= 3.02D-04 + + Cycle 498 Pass 1 IDiag 3: + E= 89.1509445960892 Delta-E= 0.000000363467 Rises=F Damp=F + DIIS: error= 1.79D-05 at cycle 498 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 3 ErrMin= 1.79D-05 + ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 5.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D+01-0.853D+01 0.616D+00 + Coeff: 0.891D+01-0.853D+01 0.616D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.73D-07 MaxDP=9.71D-05 DE= 3.63D-07 OVMax= 8.63D-05 + + Cycle 499 Pass 1 IDiag 3: + E= 89.1509446927330 Delta-E= 0.000000096644 Rises=F Damp=F + DIIS: error= 1.78D-05 at cycle 499 NSaved= 4. + NSaved= 4 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 4 ErrMin= 1.78D-05 + ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-08 BMatP= 5.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+01-0.397D+01-0.310D+00 0.352D+01 + Coeff: 0.177D+01-0.397D+01-0.310D+00 0.352D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.40D-06 MaxDP=9.47D-04 DE= 9.66D-08 OVMax= 8.49D-04 + + Cycle 500 Pass 1 IDiag 3: + E= 89.1509456330195 Delta-E= 0.000000940287 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 500 NSaved= 5. + NSaved= 5 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 5 ErrMin= 1.65D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 5.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D+01-0.390D+01-0.388D+00 0.347D+01 0.341D-01 + Coeff: 0.178D+01-0.390D+01-0.388D+00 0.347D+01 0.341D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.66D-07 MaxDP=1.06D-05 DE= 9.40D-07 OVMax= 1.33D-05 + + Cycle 501 Pass 1 IDiag 3: + E= 89.1509456231279 Delta-E= -0.000000009892 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 501 NSaved= 6. + NSaved= 6 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 5.61D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D+01-0.399D+01 0.676D+00-0.599D+00-0.256D+00 0.249D+01 + Coeff: 0.267D+01-0.399D+01 0.676D+00-0.599D+00-0.256D+00 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.67D-03 DE=-9.89D-09 OVMax= 1.51D-03 + + Cycle 502 Pass 1 IDiag 3: + E= 89.1509470992687 Delta-E= 0.000001476141 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 502 NSaved= 7. + NSaved= 7 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-08 BMatP= 5.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D+01-0.388D+01 0.874D+00-0.851D+00 0.138D-01 0.270D+01 + Coeff-Com: -0.192D+00 + Coeff: 0.234D+01-0.388D+01 0.874D+00-0.851D+00 0.138D-01 0.270D+01 + Coeff: -0.192D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.68D-07 MaxDP=2.16D-05 DE= 1.48D-06 OVMax= 2.15D-05 + + Cycle 503 Pass 1 IDiag 3: + E= 89.1509470885667 Delta-E= -0.000000010702 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 503 NSaved= 8. + NSaved= 8 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-08 BMatP= 5.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+01-0.358D+01 0.935D+00-0.114D+01-0.413D-01 0.348D+01 + Coeff-Com: -0.167D+00-0.313D+00 + Coeff: 0.183D+01-0.358D+01 0.935D+00-0.114D+01-0.413D-01 0.348D+01 + Coeff: -0.167D+00-0.313D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.77D-05 DE=-1.07D-08 OVMax= 2.08D-05 + + Cycle 504 Pass 1 IDiag 3: + E= 89.1509470824858 Delta-E= -0.000000006081 Rises=F Damp=F + DIIS: error= 1.66D-05 at cycle 504 NSaved= 9. + NSaved= 9 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-08 BMatP= 4.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D+01-0.384D+01 0.866D+00-0.119D+01-0.333D-01 0.346D+01 + Coeff-Com: -0.152D+00-0.126D+01 0.957D+00 + Coeff: 0.219D+01-0.384D+01 0.866D+00-0.119D+01-0.333D-01 0.346D+01 + Coeff: -0.152D+00-0.126D+01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.35D-05 DE=-6.08D-09 OVMax= 1.89D-05 + + Cycle 505 Pass 1 IDiag 3: + E= 89.1509470977371 Delta-E= 0.000000015251 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 505 NSaved= 10. + NSaved=10 IEnMin= 2 EnMin= 89.1509442326224 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-08 BMatP= 4.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.332D+01-0.438D+01 0.634D+00-0.742D+00-0.195D-01 0.199D+01 + Coeff-Com: -0.155D+00-0.712D+00-0.457D+01 0.564D+01 + Coeff: 0.332D+01-0.438D+01 0.634D+00-0.742D+00-0.195D-01 0.199D+01 + Coeff: -0.155D+00-0.712D+00-0.457D+01 0.564D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.45D-06 MaxDP=2.46D-04 DE= 1.53D-08 OVMax= 2.21D-04 + + Cycle 506 Pass 1 IDiag 3: + E= 89.1509473066681 Delta-E= 0.000000208931 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 506 NSaved= 11. + NSaved=11 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 4.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D+01-0.299D+01-0.163D-01 0.721D-01-0.486D+00 0.105D+01 + Coeff-Com: -0.255D+00-0.612D+00-0.979D+00-0.123D+01 0.386D+01 + Coeff: 0.259D+01-0.299D+01-0.163D-01 0.721D-01-0.486D+00 0.105D+01 + Coeff: -0.255D+00-0.612D+00-0.979D+00-0.123D+01 0.386D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.62D-06 MaxDP=8.54D-04 DE= 2.09D-07 OVMax= 7.73D-04 + + Cycle 507 Pass 1 IDiag 3: + E= 89.1509479740134 Delta-E= 0.000000667345 Rises=F Damp=F + DIIS: error= 1.77D-05 at cycle 507 NSaved= 12. + NSaved=12 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-08 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D+01-0.285D+01 0.716D-01-0.587D-01-0.498D+00 0.111D+01 + Coeff-Com: -0.262D+00-0.446D+00-0.106D+01-0.855D+00 0.318D+01 0.206D+00 + Coeff: 0.246D+01-0.285D+01 0.716D-01-0.587D-01-0.498D+00 0.111D+01 + Coeff: -0.262D+00-0.446D+00-0.106D+01-0.855D+00 0.318D+01 0.206D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.29D-07 MaxDP=3.83D-05 DE= 6.67D-07 OVMax= 3.71D-05 + + Cycle 508 Pass 1 IDiag 3: + E= 89.1509479894476 Delta-E= 0.000000015434 Rises=F Damp=F + DIIS: error= 1.74D-05 at cycle 508 NSaved= 13. + NSaved=13 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-08 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D+01-0.249D+01 0.383D+00-0.121D+00-0.217D+00 0.953D+00 + Coeff-Com: -0.113D+00 0.518D+00-0.165D+01-0.273D+00 0.127D+01-0.611D-01 + Coeff-Com: 0.968D+00 + Coeff: 0.183D+01-0.249D+01 0.383D+00-0.121D+00-0.217D+00 0.953D+00 + Coeff: -0.113D+00 0.518D+00-0.165D+01-0.273D+00 0.127D+01-0.611D-01 + Coeff: 0.968D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.87D-06 MaxDP=2.72D-04 DE= 1.54D-08 OVMax= 2.46D-04 + + Cycle 509 Pass 1 IDiag 3: + E= 89.1509481580624 Delta-E= 0.000000168615 Rises=F Damp=F + DIIS: error= 1.92D-05 at cycle 509 NSaved= 14. + NSaved=14 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 4.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+01-0.173D+01 0.509D+00-0.345D+00-0.144D-01 0.823D+00 + Coeff-Com: 0.154D+00 0.579D+00-0.183D+01-0.418D+00 0.308D+00 0.359D-01 + Coeff-Com: 0.392D+01-0.210D+01 + Coeff: 0.110D+01-0.173D+01 0.509D+00-0.345D+00-0.144D-01 0.823D+00 + Coeff: 0.154D+00 0.579D+00-0.183D+01-0.418D+00 0.308D+00 0.359D-01 + Coeff: 0.392D+01-0.210D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.51D-06 MaxDP=2.40D-04 DE= 1.69D-07 OVMax= 2.23D-04 + + Cycle 510 Pass 1 IDiag 3: + E= 89.1509483682885 Delta-E= 0.000000210226 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 510 NSaved= 15. + NSaved=15 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 4.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.814D+00-0.112D+01 0.575D+00-0.106D+01-0.119D+00 0.138D+01 + Coeff-Com: 0.132D+00 0.913D+00-0.217D+01-0.307D+00 0.470D+00-0.647D-01 + Coeff-Com: 0.248D+01-0.184D+01 0.908D+00 + Coeff: 0.814D+00-0.112D+01 0.575D+00-0.106D+01-0.119D+00 0.138D+01 + Coeff: 0.132D+00 0.913D+00-0.217D+01-0.307D+00 0.470D+00-0.647D-01 + Coeff: 0.248D+01-0.184D+01 0.908D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=1.19D-04 DE= 2.10D-07 OVMax= 1.10D-04 + + Cycle 511 Pass 1 IDiag 3: + E= 89.1509484538865 Delta-E= 0.000000085598 Rises=F Damp=F + DIIS: error= 1.65D-05 at cycle 511 NSaved= 16. + NSaved=16 IEnMin= 2 EnMin= 89.1509442326224 IErMin=11 ErrMin= 1.62D-05 + ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 4.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.598D+00 0.669D+00 0.938D+00-0.305D+01-0.385D+00 0.348D+01 + Coeff-Com: -0.614D-01 0.135D+01-0.240D+01-0.974D-01 0.763D+00-0.187D-01 + Coeff-Com: -0.213D+01-0.917D+00 0.350D+00 0.310D+01 + Coeff: -0.598D+00 0.669D+00 0.938D+00-0.305D+01-0.385D+00 0.348D+01 + Coeff: -0.614D-01 0.135D+01-0.240D+01-0.974D-01 0.763D+00-0.187D-01 + Coeff: -0.213D+01-0.917D+00 0.350D+00 0.310D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.19D-06 MaxDP=7.05D-04 DE= 8.56D-08 OVMax= 6.49D-04 + + Cycle 512 Pass 1 IDiag 3: + E= 89.1509489516638 Delta-E= 0.000000497777 Rises=F Damp=F + DIIS: error= 1.34D-05 at cycle 512 NSaved= 17. + NSaved=17 IEnMin= 2 EnMin= 89.1509442326224 IErMin=17 ErrMin= 1.34D-05 + ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 3.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D+00-0.621D+00 0.703D+00-0.273D+01-0.295D+00 0.378D+01 + Coeff-Com: -0.829D-01 0.368D+00-0.179D+01 0.989D+00-0.495D+00-0.334D+00 + Coeff-Com: -0.544D+00-0.822D+00 0.119D+00 0.125D+01 0.110D+01 + Coeff: 0.395D+00-0.621D+00 0.703D+00-0.273D+01-0.295D+00 0.378D+01 + Coeff: -0.829D-01 0.368D+00-0.179D+01 0.989D+00-0.495D+00-0.334D+00 + Coeff: -0.544D+00-0.822D+00 0.119D+00 0.125D+01 0.110D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.35D-06 MaxDP=4.16D-04 DE= 4.98D-07 OVMax= 3.82D-04 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(UPM6D3) = 89.1509489517 A.U. after 513 cycles + NFock=512 Conv=0.43D-05 -V/T= 1.1201 + = 0.0000 = 0.0000 = 0.5000 = 0.7556 S= 0.5028 + = 0.00000000000 + KE=-7.423628436538D+02 PE=-1.134284250934D+04 EE= 5.918664066051D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7556, after 0.7500 + Leave Link 502 at Tue May 4 23:05:41 2021, MaxMem= 100000000 cpu: 68.7 elap: 36.0 + (Enter /home/App/g16.b01/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -2.00141 -1.79619 -1.36326 -1.18620 -1.18617 + Alpha occ. eigenvalues -- -1.16519 -1.16243 -1.15967 -1.15734 -1.15349 + Alpha occ. eigenvalues -- -1.15188 -1.14090 -1.13460 -1.13224 -1.09839 + Alpha occ. eigenvalues -- -1.07961 -1.07079 -1.05851 -1.05398 -1.05326 + Alpha occ. eigenvalues -- -1.04894 -1.04521 -1.04308 -1.03928 -1.02305 + Alpha occ. eigenvalues -- -1.01813 -1.01381 -1.00750 -0.99497 -0.98789 + Alpha occ. eigenvalues -- -0.98366 -0.98087 -0.97901 -0.97366 -0.97339 + Alpha occ. eigenvalues -- -0.96717 -0.95783 -0.94422 -0.91408 -0.88761 + Alpha occ. eigenvalues -- -0.88696 -0.88404 -0.87645 -0.87350 -0.86961 + Alpha occ. eigenvalues -- -0.86676 -0.86443 -0.86324 -0.86092 -0.85383 + Alpha occ. eigenvalues -- -0.85109 -0.84807 -0.83576 -0.83475 -0.83421 + Alpha occ. eigenvalues -- -0.83155 -0.82638 -0.82505 -0.82346 -0.82017 + Alpha occ. eigenvalues -- -0.81903 -0.80708 -0.77891 -0.76956 -0.75886 + Alpha occ. eigenvalues -- -0.67904 -0.67088 -0.66386 -0.65865 -0.65607 + Alpha occ. eigenvalues -- -0.64765 -0.64659 -0.64530 -0.64293 -0.64106 + Alpha occ. eigenvalues -- -0.63948 -0.63605 -0.63461 -0.63448 -0.63381 + Alpha occ. eigenvalues -- -0.63189 -0.63085 -0.62819 -0.62218 -0.60951 + 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42 O -0.416759 -0.000001 + 43 O -0.474896 0.000002 + 44 O -0.470550 0.000034 + 45 O -0.455871 -0.000003 + 46 O -0.432646 0.000000 + 47 O -0.476831 0.002377 + 48 O -0.456702 0.000055 + 49 O -0.421239 0.000009 + 50 O -0.453160 -0.000008 + 51 O -0.431606 -0.000001 + 52 O -0.439943 -0.000000 + 53 O -0.440351 0.000152 + 54 O -0.409378 0.001543 + 55 O 0.388287 0.009376 + 121 S -0.303609 -0.002718 + 122 S 0.386136 0.001134 + 123 S 0.173144 0.006375 + 124 S -0.545290 -0.014934 + 125 S 1.182705 0.009207 + 126 S -1.280860 0.001833 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1689 Y= -7.4683 Z= -4.0463 Tot= 8.4957 + N-N= 6.255692235893D+03 E-N=-1.134284281436D+04 KE=-7.423628436538D+02 + Leave Link 601 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.3 elap: 0.2 + (Enter /home/App/g16.b01/g16/l9999.exe) + 1\1\GINC-NODE10\SP\UPM6D3\ZDO\C33H65O22S6(2)\***\04-May-2021\0\\# + pm6d3 geom=printinputorient scf(maxcyc=512)\\DPGEN\\0,2\C,0,13.1706,3. + 01189,5.15517\C,0,12.1136,3.0273,4.22454\C,0,11.3361,0.868697,6.25557\ + C,0,9.68892,-3.3058,12.333\C,0,10.9218,-2.3965,12.2848\C,0,9.58198,-1. + 9103,10.48\C,0,14.114,-0.7611,2.49876\C,0,13.8768,0.251166,1.34225\C,0 + ,11.8534,-0.4935,2.15993\C,0,9.64847,-1.7819,6.03896\C,0,9.72969,-2.86 + 78,4.96417\C,0,11.8346,-2.363,5.77447\C,0,16.5682,-0.0266,6.57782\C,0, + 15.55,-0.294,5.52538\C,0,17.6256,-0.2623,4.56216\C,0,14.2847,6.28352,8 + .52646\C,0,13.2725,5.89274,7.46009\C,0,13.2794,4.31501,9.13597\C,0,17. + 462,3.61043,5.24534\C,0,16.2509,4.28143,5.80315\C,0,18.1151,5.60261,6. + 24353\C,0,8.5876,2.99169,10.8043\C,0,8.38701,1.67361,10.0028\C,0,8.017 + 41,1.26163,12.2601\C,0,11.6372,4.71952,12.4723\C,0,12.3823,4.31935,13. + 7299\C,0,11.6792,2.45129,12.7497\C,0,16.5201,0.985962,10.517\C,0,17.95 + 58,0.537701,10.6617\C,0,17.867,2.54657,9.62098\C,0,13.3164,0.85258,8.4 + 645\C,0,13.6755,-0.6698,8.48476\C,0,12.9745,0.018091,10.4885\O,0,11.41 + 71,1.27852,6.72062\O,0,10.7228,-1.4418,11.157\O,0,9.10458,-3.1808,10.9 + 814\O,0,12.4647,0.131432,0.962589\O,0,12.8136,-1.4637,2.66744\O,0,11.1 + 77,-3.1071,4.71208\O,0,10.922,-1.6508,6.58252\O,0,16.2038,-0.2387,4.24 + 33\O,0,17.7924,0.287349,5.83378\O,0,12.9427,4.5029,7.77742\O,0,14.2824 + ,5.26973,9.54566\O,0,16.7326,5.36721,6.67858\O,0,18.6542,4.3673,5.7148 + 1\O,0,7.90323,0.654479,10.9595\O,0,8.16849,2.70673,12.1674\O,0,11.8283 + ,3.03498,14.0524\O,0,11.1479,3.50574,11.9023\O,0,18.787,1.62454,10.199 + 9\O,0,16.4737,2.20983,9.75965\O,0,13.9061,-0.9101,9.89221\O,0,12.739,1 + .20821,9.72889\O,0,8.61548,3.79905,6.42657\H,0,14.2585,2.88438,4.99016 + \H,0,12.831,2.53269,5.99389\H,0,11.8264,2.23742,3.38546\H,0,11.2826,3. + 50593,4.71391\H,0,9.05343,-2.9457,13.1756\H,0,9.8154,-4.381,12.4923\H, + 0,11.9192,-2.9427,12.14\H,0,11.1569,-1.8015,13.2076\H,0,9.82813,-2.138 + 9,9.39287\H,0,8.81331,-1.1001,10.4681\H,0,14.4228,-0.226,3.39066\H,0,1 + 4.8342,-1.5998,2.45639\H,0,14.4402,0.042287,0.391728\H,0,13.9868,1.325 + 71,1.63799\H,0,10.9649,-0.9654,1.73054\H,0,11.4537,0.3006,2.83737\H,0, + 8.80766,-2.0239,6.83175\H,0,9.36638,-0.7722,5.77307\H,0,9.27699,-2.664 + 3,4.01132\H,0,9.3661,-3.852,5.27825\H,0,12.4689,-1.6575,5.18696\H,0,12 + .4277,-2.9451,6.51559\H,0,16.7299,-0.8742,7.27785\H,0,16.3389,0.860955 + ,7.18233\H,0,14.7264,0.438859,5.40664\H,0,15.1463,-1.3653,5.57071\H,0, + 18.1241,0.43008,3.76596\H,0,18.0108,-1.2924,4.37098\H,0,13.9532,7.2038 + 2,9.03934\H,0,15.3563,6.39122,8.23216\H,0,13.553,5.79085,6.38027\H,0,1 + 2.3224,6.49729,7.51849\H,0,13.8207,3.3596,9.20544\H,0,12.5181,4.45373, + 9.90246\H,0,17.3606,3.548,4.13228\H,0,17.6644,2.56261,5.56518\H,0,15.6 + 485,3.63105,6.46619\H,0,15.6048,4.75324,4.98569\H,0,18.6863,5.88726,7. + 15401\H,0,18.2164,6.42071,5.52829\H,0,8.0135,3.84232,10.3314\H,0,9.671 + 27,3.28342,10.7809\H,0,9.26289,1.36657,9.38232\H,0,7.59592,1.61073,9.1 + 8337\H,0,8.89719,0.832119,12.8556\H,0,7.11417,1.08472,12.943\H,0,12.25 + 38,5.20057,11.6805\H,0,10.7463,5.38229,12.6936\H,0,12.1707,4.90012,14. + 6843\H,0,13.4605,4.30384,13.6366\H,0,10.9777,1.6331,12.8232\H,0,12.585 + 5,2.06161,12.3489\H,0,16.0673,1.17338,11.5057\H,0,15.9037,0.152602,10. + 0384\H,0,18.2242,-0.3868,10.1041\H,0,18.2968,0.2057,11.6346\H,0,18.061 + 2,2.66764,8.49299\H,0,18.0218,3.5596,10.1526\H,0,12.5744,1.00365,7.677 + 96\H,0,14.0936,1.60043,8.15254\H,0,14.6194,-1.0039,8.03616\H,0,12.8785 + ,-1.3001,8.06617\H,0,13.4209,0.298069,11.4482\H,0,12.006,-0.4992,10.79 + 08\H,0,10.5108,1.83729,9.20021\S,0,2.25875,6.06581,6.15355\S,0,4.14063 + ,6.17315,5.97153\S,0,4.95999,4.25573,6.26858\S,0,6.86805,4.05188,6.875 + 05\S,0,8.7219,3.2999,6.45078\S,0,8.75562,2.3685,7.58734\\Version=ES64L + -G16RevB.01\State=2-A\HF=89.150949\S2=0.755632\S2-1=0.\S2A=0.750024\RM + SD=4.348e-06\Dipole=-0.0573397,1.4733242,-2.9996743\PG=C01 [X(C33H65O2 + 2S6)]\\@ + + + A FOOL CAN ASK MORE QUESTIONS THAN + A WISE MAN CAN ANSWER. + Job cpu time: 0 days 0 hours 1 minutes 10.5 seconds. + Elapsed time: 0 days 0 hours 0 minutes 37.1 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 11 Scr= 2 + Normal termination of Gaussian 16 at Tue May 4 23:05:42 2021. + Initial command: + /home/App/g16.b01/g16/l1.exe "/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/Gau-23732.inp" -scrdir="/home/***/deepmd/tmp/fp/40456a50-ffbd-432d-b2f5-df431ae9adf6/task.000.000027/" + Entering Link 1 = /home/App/g16.b01/g16/l1.exe PID= 23747. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 + 4-May-2021 + ****************************************** + %chk=83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk + %nproc=2 + Will use up to 2 processors via shared memory. + ---------------------------------------------------------------------- + #pm6d3 force geom=printinputorient scf(maxcyc=512) geom=chk guess=read + ---------------------------------------------------------------------- + 1/10=7,29=2,30=1,38=1/1,3; + 2/9=2000,12=2,40=1/2; + 3/5=2,14=-4,25=1,41=3900000,71=1,116=-2,124=31/1,2,3; + 4/5=1,35=1/1; + 5/5=2,7=512,35=1,38=6/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/29=1/1,2,3,16; + 1/10=7,30=1/3; + 99//99; + Leave Link 1 at Tue May 4 23:05:42 2021, MaxMem= 0 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l101.exe) + ----- + DPGEN + ----- + Structure from the checkpoint file: "83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk" + Charge = 0 Multiplicity = 2 + Z-Matrix found in chk file. + C,0,13.1706,3.01189,5.15517 + C,0,12.1136,3.0273,4.22454 + C,0,11.3361,0.868697,6.25557 + C,0,9.68892,-3.3058,12.333 + C,0,10.9218,-2.3965,12.2848 + C,0,9.58198,-1.9103,10.48 + C,0,14.114,-0.7611,2.49876 + C,0,13.8768,0.251166,1.34225 + C,0,11.8534,-0.4935,2.15993 + C,0,9.64847,-1.7819,6.03896 + C,0,9.72969,-2.8678,4.96417 + C,0,11.8346,-2.363,5.77447 + C,0,16.5682,-0.0266,6.57782 + C,0,15.55,-0.294,5.52538 + C,0,17.6256,-0.2623,4.56216 + C,0,14.2847,6.28352,8.52646 + C,0,13.2725,5.89274,7.46009 + C,0,13.2794,4.31501,9.13597 + C,0,17.462,3.61043,5.24534 + C,0,16.2509,4.28143,5.80315 + C,0,18.1151,5.60261,6.24353 + C,0,8.5876,2.99169,10.8043 + C,0,8.38701,1.67361,10.0028 + C,0,8.01741,1.26163,12.2601 + C,0,11.6372,4.71952,12.4723 + C,0,12.3823,4.31935,13.7299 + C,0,11.6792,2.45129,12.7497 + C,0,16.5201,0.985962,10.517 + C,0,17.9558,0.537701,10.6617 + C,0,17.867,2.54657,9.62098 + C,0,13.3164,0.85258,8.4645 + C,0,13.6755,-0.6698,8.48476 + C,0,12.9745,0.018091,10.4885 + O,0,11.4171,1.27852,6.72062 + O,0,10.7228,-1.4418,11.157 + O,0,9.10458,-3.1808,10.9814 + O,0,12.4647,0.131432,0.962589 + O,0,12.8136,-1.4637,2.66744 + O,0,11.177,-3.1071,4.71208 + O,0,10.922,-1.6508,6.58252 + O,0,16.2038,-0.2387,4.2433 + O,0,17.7924,0.287349,5.83378 + O,0,12.9427,4.5029,7.77742 + O,0,14.2824,5.26973,9.54566 + O,0,16.7326,5.36721,6.67858 + O,0,18.6542,4.3673,5.71481 + O,0,7.90323,0.654479,10.9595 + O,0,8.16849,2.70673,12.1674 + O,0,11.8283,3.03498,14.0524 + O,0,11.1479,3.50574,11.9023 + O,0,18.787,1.62454,10.1999 + O,0,16.4737,2.20983,9.75965 + O,0,13.9061,-0.9101,9.89221 + O,0,12.739,1.20821,9.72889 + O,0,8.61548,3.79905,6.42657 + H,0,14.2585,2.88438,4.99016 + H,0,12.831,2.53269,5.99389 + H,0,11.8264,2.23742,3.38546 + H,0,11.2826,3.50593,4.71391 + H,0,9.05343,-2.9457,13.1756 + H,0,9.8154,-4.381,12.4923 + H,0,11.9192,-2.9427,12.14 + H,0,11.1569,-1.8015,13.2076 + H,0,9.82813,-2.1389,9.39287 + H,0,8.81331,-1.1001,10.4681 + H,0,14.4228,-0.226,3.39066 + H,0,14.8342,-1.5998,2.45639 + H,0,14.4402,0.042287,0.391728 + H,0,13.9868,1.32571,1.63799 + H,0,10.9649,-0.9654,1.73054 + H,0,11.4537,0.3006,2.83737 + H,0,8.80766,-2.0239,6.83175 + H,0,9.36638,-0.7722,5.77307 + H,0,9.27699,-2.6643,4.01132 + H,0,9.3661,-3.852,5.27825 + H,0,12.4689,-1.6575,5.18696 + H,0,12.4277,-2.9451,6.51559 + H,0,16.7299,-0.8742,7.27785 + H,0,16.3389,0.860955,7.18233 + H,0,14.7264,0.438859,5.40664 + H,0,15.1463,-1.3653,5.57071 + H,0,18.1241,0.43008,3.76596 + H,0,18.0108,-1.2924,4.37098 + H,0,13.9532,7.20382,9.03934 + H,0,15.3563,6.39122,8.23216 + H,0,13.553,5.79085,6.38027 + H,0,12.3224,6.49729,7.51849 + H,0,13.8207,3.3596,9.20544 + H,0,12.5181,4.45373,9.90246 + H,0,17.3606,3.548,4.13228 + H,0,17.6644,2.56261,5.56518 + H,0,15.6485,3.63105,6.46619 + H,0,15.6048,4.75324,4.98569 + H,0,18.6863,5.88726,7.15401 + H,0,18.2164,6.42071,5.52829 + H,0,8.0135,3.84232,10.3314 + H,0,9.67127,3.28342,10.7809 + H,0,9.26289,1.36657,9.38232 + H,0,7.59592,1.61073,9.18337 + H,0,8.89719,0.832119,12.8556 + H,0,7.11417,1.08472,12.943 + H,0,12.2538,5.20057,11.6805 + H,0,10.7463,5.38229,12.6936 + H,0,12.1707,4.90012,14.6843 + H,0,13.4605,4.30384,13.6366 + H,0,10.9777,1.6331,12.8232 + H,0,12.5855,2.06161,12.3489 + H,0,16.0673,1.17338,11.5057 + H,0,15.9037,0.152602,10.0384 + H,0,18.2242,-0.3868,10.1041 + H,0,18.2968,0.2057,11.6346 + H,0,18.0612,2.66764,8.49299 + H,0,18.0218,3.5596,10.1526 + H,0,12.5744,1.00365,7.67796 + H,0,14.0936,1.60043,8.15254 + H,0,14.6194,-1.0039,8.03616 + H,0,12.8785,-1.3001,8.06617 + H,0,13.4209,0.298069,11.4482 + H,0,12.006,-0.4992,10.7908 + H,0,10.5108,1.83729,9.20021 + S,0,2.25875,6.06581,6.15355 + S,0,4.14063,6.17315,5.97153 + S,0,4.95999,4.25573,6.26858 + S,0,6.86805,4.05188,6.87505 + S,0,8.7219,3.2999,6.45078 + S,0,8.75562,2.3685,7.58734 + Recover connectivity data from disk. + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + ITRead= 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + MicOpt= -1 -1 -1 -1 -1 -1 + NAtoms= 126 NQM= 126 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 21 22 23 24 25 26 27 28 29 30 + IAtWgt= 12 12 12 12 12 12 12 12 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 3.9000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + + Atom 31 32 33 34 35 36 37 38 39 40 + IAtWgt= 12 12 12 16 16 16 16 16 16 16 + AtmWgt= 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 3.9000000 3.9000000 3.9000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 41 42 43 44 45 46 47 48 49 50 + IAtWgt= 16 16 16 16 16 16 16 16 16 16 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 + NucSpn= 0 0 0 0 0 0 0 0 0 0 + AtZEff= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 + + Atom 51 52 53 54 55 56 57 58 59 60 + IAtWgt= 16 16 16 16 16 1 1 1 1 1 + AtmWgt= 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 0 0 0 1 1 1 1 1 + AtZEff= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 8.0000000 8.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 61 62 63 64 65 66 67 68 69 70 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 71 72 73 74 75 76 77 78 79 80 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 81 82 83 84 85 86 87 88 89 90 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 91 92 93 94 95 96 97 98 99 100 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 101 102 103 104 105 106 107 108 109 110 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 111 112 113 114 115 116 117 118 119 120 + IAtWgt= 1 1 1 1 1 1 1 1 1 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 1 1 1 1 1 1 + AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + + Atom 121 122 123 124 125 126 + IAtWgt= 32 32 32 32 32 32 + AtmWgt= 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 + NucSpn= 0 0 0 0 0 0 + AtZEff= 192.0000000 192.0000000 192.0000000 192.0000000 192.0000000 192.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 16.0000000 + Leave Link 101 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.1 + (Enter /home/App/g16.b01/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.0 + (Enter /home/App/g16.b01/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 13.170600 3.011890 5.155170 + 2 6 0 12.113600 3.027300 4.224540 + 3 6 0 11.336100 0.868697 6.255570 + 4 6 0 9.688920 -3.305800 12.333000 + 5 6 0 10.921800 -2.396500 12.284800 + 6 6 0 9.581980 -1.910300 10.480000 + 7 6 0 14.114000 -0.761100 2.498760 + 8 6 0 13.876800 0.251166 1.342250 + 9 6 0 11.853400 -0.493500 2.159930 + 10 6 0 9.648470 -1.781900 6.038960 + 11 6 0 9.729690 -2.867800 4.964170 + 12 6 0 11.834600 -2.363000 5.774470 + 13 6 0 16.568200 -0.026600 6.577820 + 14 6 0 15.550000 -0.294000 5.525380 + 15 6 0 17.625600 -0.262300 4.562160 + 16 6 0 14.284700 6.283520 8.526460 + 17 6 0 13.272500 5.892740 7.460090 + 18 6 0 13.279400 4.315010 9.135970 + 19 6 0 17.462000 3.610430 5.245340 + 20 6 0 16.250900 4.281430 5.803150 + 21 6 0 18.115100 5.602610 6.243530 + 22 6 0 8.587600 2.991690 10.804300 + 23 6 0 8.387010 1.673610 10.002800 + 24 6 0 8.017410 1.261630 12.260100 + 25 6 0 11.637200 4.719520 12.472300 + 26 6 0 12.382300 4.319350 13.729900 + 27 6 0 11.679200 2.451290 12.749700 + 28 6 0 16.520100 0.985962 10.517000 + 29 6 0 17.955800 0.537701 10.661700 + 30 6 0 17.867000 2.546570 9.620980 + 31 6 0 13.316400 0.852580 8.464500 + 32 6 0 13.675500 -0.669800 8.484760 + 33 6 0 12.974500 0.018091 10.488500 + 34 8 0 11.417100 1.278520 6.720620 + 35 8 0 10.722800 -1.441800 11.157000 + 36 8 0 9.104580 -3.180800 10.981400 + 37 8 0 12.464700 0.131432 0.962589 + 38 8 0 12.813600 -1.463700 2.667440 + 39 8 0 11.177000 -3.107100 4.712080 + 40 8 0 10.922000 -1.650800 6.582520 + 41 8 0 16.203800 -0.238700 4.243300 + 42 8 0 17.792400 0.287349 5.833780 + 43 8 0 12.942700 4.502900 7.777420 + 44 8 0 14.282400 5.269730 9.545660 + 45 8 0 16.732600 5.367210 6.678580 + 46 8 0 18.654200 4.367300 5.714810 + 47 8 0 7.903230 0.654479 10.959500 + 48 8 0 8.168490 2.706730 12.167400 + 49 8 0 11.828300 3.034980 14.052400 + 50 8 0 11.147900 3.505740 11.902300 + 51 8 0 18.787000 1.624540 10.199900 + 52 8 0 16.473700 2.209830 9.759650 + 53 8 0 13.906100 -0.910100 9.892210 + 54 8 0 12.739000 1.208210 9.728890 + 55 8 0 8.615480 3.799050 6.426570 + 56 1 0 14.258500 2.884380 4.990160 + 57 1 0 12.831000 2.532690 5.993890 + 58 1 0 11.826400 2.237420 3.385460 + 59 1 0 11.282600 3.505930 4.713910 + 60 1 0 9.053430 -2.945700 13.175600 + 61 1 0 9.815400 -4.381000 12.492300 + 62 1 0 11.919200 -2.942700 12.140000 + 63 1 0 11.156900 -1.801500 13.207600 + 64 1 0 9.828130 -2.138900 9.392870 + 65 1 0 8.813310 -1.100100 10.468100 + 66 1 0 14.422800 -0.226000 3.390660 + 67 1 0 14.834200 -1.599800 2.456390 + 68 1 0 14.440200 0.042287 0.391728 + 69 1 0 13.986800 1.325710 1.637990 + 70 1 0 10.964900 -0.965400 1.730540 + 71 1 0 11.453700 0.300600 2.837370 + 72 1 0 8.807660 -2.023900 6.831750 + 73 1 0 9.366380 -0.772200 5.773070 + 74 1 0 9.276990 -2.664300 4.011320 + 75 1 0 9.366100 -3.852000 5.278250 + 76 1 0 12.468900 -1.657500 5.186960 + 77 1 0 12.427700 -2.945100 6.515590 + 78 1 0 16.729900 -0.874200 7.277850 + 79 1 0 16.338900 0.860955 7.182330 + 80 1 0 14.726400 0.438859 5.406640 + 81 1 0 15.146300 -1.365300 5.570710 + 82 1 0 18.124100 0.430080 3.765960 + 83 1 0 18.010800 -1.292400 4.370980 + 84 1 0 13.953200 7.203820 9.039340 + 85 1 0 15.356300 6.391220 8.232160 + 86 1 0 13.553000 5.790850 6.380270 + 87 1 0 12.322400 6.497290 7.518490 + 88 1 0 13.820700 3.359600 9.205440 + 89 1 0 12.518100 4.453730 9.902460 + 90 1 0 17.360600 3.548000 4.132280 + 91 1 0 17.664400 2.562610 5.565180 + 92 1 0 15.648500 3.631050 6.466190 + 93 1 0 15.604800 4.753240 4.985690 + 94 1 0 18.686300 5.887260 7.154010 + 95 1 0 18.216400 6.420710 5.528290 + 96 1 0 8.013500 3.842320 10.331400 + 97 1 0 9.671270 3.283420 10.780900 + 98 1 0 9.262890 1.366570 9.382320 + 99 1 0 7.595920 1.610730 9.183370 + 100 1 0 8.897190 0.832119 12.855600 + 101 1 0 7.114170 1.084720 12.943000 + 102 1 0 12.253800 5.200570 11.680500 + 103 1 0 10.746300 5.382290 12.693600 + 104 1 0 12.170700 4.900120 14.684300 + 105 1 0 13.460500 4.303840 13.636600 + 106 1 0 10.977700 1.633100 12.823200 + 107 1 0 12.585500 2.061610 12.348900 + 108 1 0 16.067300 1.173380 11.505700 + 109 1 0 15.903700 0.152602 10.038400 + 110 1 0 18.224200 -0.386800 10.104100 + 111 1 0 18.296800 0.205700 11.634600 + 112 1 0 18.061200 2.667640 8.492990 + 113 1 0 18.021800 3.559600 10.152600 + 114 1 0 12.574400 1.003650 7.677960 + 115 1 0 14.093600 1.600430 8.152540 + 116 1 0 14.619400 -1.003900 8.036160 + 117 1 0 12.878500 -1.300100 8.066170 + 118 1 0 13.420900 0.298069 11.448200 + 119 1 0 12.006000 -0.499200 10.790800 + 120 1 0 10.510800 1.837290 9.200210 + 121 16 0 2.258750 6.065810 6.153550 + 122 16 0 4.140630 6.173150 5.971530 + 123 16 0 4.959990 4.255730 6.268580 + 124 16 0 6.868050 4.051880 6.875050 + 125 16 0 8.721900 3.299900 6.450780 + 126 16 0 8.755620 2.368500 7.587340 + --------------------------------------------------------------------- + Stoichiometry C33H65O22S6(2) + Framework group C1[X(C33H65O22S6)] + Deg. of freedom 372 + Full point group C1 NOp 1 + RotChk: IX=0 Diff= 1.94D-15 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366977 -2.417388 -1.564198 + 2 6 0 0.421220 -3.451300 -1.422329 + 3 6 0 -0.097740 -1.585324 0.952113 + 4 6 0 -1.444945 4.145309 5.687054 + 5 6 0 -0.419866 4.255485 4.552939 + 6 6 0 -1.652786 2.339170 4.242363 + 7 6 0 3.292966 -5.087356 1.803859 + 8 6 0 2.968763 -6.227496 0.797164 + 9 6 0 1.066966 -5.648980 1.965822 + 10 6 0 -1.193052 -2.064333 3.866134 + 11 6 0 -0.794938 -3.160867 4.856118 + 12 6 0 1.080141 -2.120696 3.993461 + 13 6 0 5.153201 -0.753964 0.822761 + 14 6 0 4.313365 -1.914461 1.227464 + 15 6 0 6.422408 -2.656233 0.738971 + 16 6 0 1.480050 1.159157 -4.805482 + 17 6 0 0.672054 -0.018716 -4.281880 + 18 6 0 0.835544 1.594877 -2.648650 + 19 6 0 5.423816 -1.863785 -2.984788 + 20 6 0 4.055738 -1.411976 -3.375156 + 21 6 0 5.567869 -0.736971 -5.009941 + 22 6 0 -3.633383 2.723558 -0.345986 + 23 6 0 -3.489552 1.861739 0.941085 + 24 6 0 -3.981383 4.053569 1.537507 + 25 6 0 -1.162792 4.755177 -2.545164 + 26 6 0 -0.475237 6.068922 -2.231779 + 27 6 0 -0.694572 4.958994 -0.317427 + 28 6 0 4.530793 3.190929 0.051292 + 29 6 0 6.006842 3.468183 0.217189 + 30 6 0 5.617126 2.492011 -1.788241 + 31 6 0 1.627524 0.814775 0.698717 + 32 6 0 2.280205 0.820856 2.120327 + 33 6 0 1.269280 2.763344 1.690978 + 34 8 0 -0.144731 -1.100873 0.559830 + 35 8 0 -0.698024 3.145900 3.596678 + 36 8 0 -1.911803 2.745494 5.606656 + 37 8 0 1.651551 -6.754979 1.170284 + 38 8 0 2.149301 -5.077799 2.755216 + 39 8 0 0.688227 -3.269821 4.793904 + 40 8 0 -0.028770 -1.387873 3.517750 + 41 8 0 5.061318 -3.119458 0.976882 + 42 8 0 6.354750 -1.356419 0.236118 + 43 8 0 0.598273 0.215881 -2.839437 + 44 8 0 1.583996 2.137980 -3.757796 + 45 8 0 4.225498 -0.455403 -4.485779 + 46 8 0 6.390679 -1.248342 -3.934000 + 47 8 0 -3.848168 2.728455 2.084826 + 48 8 0 -4.114215 4.025643 0.087918 + 49 8 0 -0.789240 6.289018 -0.848490 + 50 8 0 -1.343294 4.097132 -1.291381 + 51 8 0 6.643864 3.131640 -1.034335 + 52 8 0 4.312552 2.474431 -1.178580 + 53 8 0 2.419853 2.235727 2.385801 + 54 8 0 0.873587 2.023907 0.531016 + 55 8 0 -3.353056 -1.598171 -1.376135 + 56 1 0 2.469040 -2.473191 -1.660930 + 57 1 0 1.052182 -1.634881 -0.983681 + 58 1 0 0.378533 -4.341670 -0.637556 + 59 1 0 -0.531232 -3.034682 -1.702322 + 60 1 0 -2.216483 4.929295 5.503781 + 61 1 0 -1.121700 4.280586 6.723703 + 62 1 0 0.675742 4.196332 4.884981 + 63 1 0 -0.396951 5.217137 3.973665 + 64 1 0 -1.264076 1.276259 4.359937 + 65 1 0 -2.563279 2.275088 3.598690 + 66 1 0 3.402658 -4.150813 1.267175 + 67 1 0 4.167028 -5.083194 2.482017 + 68 1 0 3.649981 -7.121135 0.840685 + 69 1 0 2.833177 -5.885996 -0.260759 + 70 1 0 0.335503 -6.183586 2.578729 + 71 1 0 0.454238 -4.990192 1.302616 + 72 1 0 -2.039715 -1.371345 4.309948 + 73 1 0 -1.644861 -2.323864 2.918359 + 74 1 0 -1.186875 -4.148042 4.694428 + 75 1 0 -0.982471 -2.919353 5.907781 + 76 1 0 1.613296 -2.615392 3.147141 + 77 1 0 1.704750 -1.342206 4.487105 + 78 1 0 5.414078 -0.069867 1.658566 + 79 1 0 4.694870 -0.146906 0.030815 + 80 1 0 3.374884 -2.093032 0.664556 + 81 1 0 4.129581 -1.947181 2.357891 + 82 1 0 6.845513 -3.372868 -0.079102 + 83 1 0 7.022134 -2.841082 1.662114 + 84 1 0 0.924182 1.665660 -5.614405 + 85 1 0 2.531431 0.981055 -5.136264 + 86 1 0 1.068234 -1.066547 -4.294711 + 87 1 0 -0.380911 -0.038596 -4.684931 + 88 1 0 1.547884 1.687789 -1.815236 + 89 1 0 -0.007214 2.282749 -2.594606 + 90 1 0 5.442818 -2.982829 -2.963346 + 91 1 0 5.800423 -1.560147 -1.981214 + 92 1 0 3.535519 -0.837044 -2.585012 + 93 1 0 3.408724 -2.275543 -3.754518 + 94 1 0 5.981777 0.236758 -5.351703 + 95 1 0 5.570814 -1.409979 -5.869109 + 96 1 0 -4.318556 2.222693 -1.091955 + 97 1 0 -2.632683 2.822186 -0.844850 + 98 1 0 -2.515225 1.325201 1.037264 + 99 1 0 -4.170866 0.963236 1.113559 + 100 1 0 -3.093918 4.722083 1.817876 + 101 1 0 -4.891538 4.633051 1.923915 + 102 1 0 -0.582674 4.048023 -3.179158 + 103 1 0 -2.185092 4.905312 -3.008092 + 104 1 0 -0.888099 7.015307 -2.708063 + 105 1 0 0.588181 6.087167 -2.432453 + 106 1 0 -1.222052 4.931990 0.624897 + 107 1 0 0.305141 4.641201 -0.134527 + 108 1 0 3.958110 4.133237 0.009197 + 109 1 0 4.141621 2.623391 0.962303 + 110 1 0 6.506248 2.910559 1.040175 + 111 1 0 6.313641 4.459415 0.527629 + 112 1 0 5.889126 1.394868 -2.005098 + 113 1 0 5.515192 3.070556 -2.782075 + 114 1 0 0.948190 -0.038761 0.653843 + 115 1 0 2.265475 0.610197 -0.202285 + 116 1 0 3.310000 0.461305 2.238892 + 117 1 0 1.668624 0.301122 2.871026 + 118 1 0 1.557753 3.772936 1.380831 + 119 1 0 0.399584 2.946287 2.403108 + 120 1 0 -1.375114 1.289067 0.322518 + 121 16 0 -9.979642 -2.450785 -2.367174 + 122 16 0 -8.148622 -2.433482 -2.850074 + 123 16 0 -6.994311 -2.117935 -1.116844 + 124 16 0 -5.150207 -1.324576 -1.257971 + 125 16 0 -3.151761 -1.579884 -0.906872 + 126 16 0 -3.040276 -0.477901 0.059366 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0313286 0.0209685 0.0191354 + Leave Link 202 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.0 elap: 0.0 + (Enter /home/App/g16.b01/g16/l301.exe) + Standard basis: VSTO-6G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 + EC= 5683.371555473 ECS= 32.013707159 EG= 1.394212152 + EHC= 85.293078298 EAt= -436.580545565 AtH= 17.106830160 + EPDDG= 0.000000000 ECC= 5802.072553082 EAtT= 453.687375725 + There are 345 symmetry adapted cartesian basis functions of A symmetry. + There are 339 symmetry adapted basis functions of A symmetry. + 339 basis functions, 2070 primitive gaussians, 345 cartesian basis functions + 183 alpha electrons 182 beta electrons + nuclear repulsion energy 6255.7599288065 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 + Integral buffers will be 131072 words long. + Regular integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D3 Dispersion energy= -0.0676929131 Hartrees. + Nuclear repulsion after empirical dispersion term = 6255.6922358934 Hartrees. + Leave Link 301 at Tue May 4 23:05:42 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l302.exe) + Do NDO integrals. + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 339 RedAO= F EigKep= 0.00D+00 NBF= 339 + NBsUse= 339 1.00D-04 EigRej= 0.00D+00 NBFU= 339 + Leave Link 302 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l401.exe) + Initial guess from the checkpoint file: "83696cb8-ace5-11eb-8c2f-f48e38bfc5f8.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=0 DoOrth=T DoCkMO=T. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7556 S= 0.5028 + Leave Link 401 at Tue May 4 23:05:43 2021, MaxMem= 100000000 cpu: 0.4 elap: 0.2 + (Enter /home/App/g16.b01/g16/l502.exe) + Keep J ints in memory in canonical form, NReq=2242629. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 2000 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 885 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Two-electron integral symmetry not used. + UHF open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Overlap will be assumed to be unity. + NGot= 100000000 LenX= 99303152 LenY= 99183686 + Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + + Cycle 1 Pass 1 IDiag 1: + E= 89.1509492241794 + DIIS: error= 1.16D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= 89.1509492241794 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + RMSDP=1.05D-06 MaxDP=7.32D-05 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 3: + E= 89.1509491382139 Delta-E= -0.000000085965 Rises=F Damp=F + DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= 89.1509491382139 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-08 BMatP= 3.55D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-01 0.102D+01 + Coeff: -0.231D-01 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=8.58D-05 DE=-8.60D-08 OVMax= 1.08D-04 + + Cycle 3 Pass 1 IDiag 3: + E= 89.1509490525787 Delta-E= -0.000000085635 Rises=F Damp=F + DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D+00 0.241D+01-0.127D+01 + Coeff: -0.139D+00 0.241D+01-0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.14D-04 DE=-8.56D-08 OVMax= 1.41D-04 + + Cycle 4 Pass 1 IDiag 3: + E= 89.1509491538673 Delta-E= 0.000000101289 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 1 ErrMin= 1.16D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 3.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.278D+00 0.684D+00-0.142D+01 0.202D+01 + Coeff: -0.278D+00 0.684D+00-0.142D+01 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.06D-07 MaxDP=6.75D-05 DE= 1.01D-07 OVMax= 1.13D-04 + + Cycle 5 Pass 1 IDiag 3: + E= 89.1509491863490 Delta-E= 0.000000032482 Rises=F Damp=F + DIIS: error= 1.16D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 5 ErrMin= 1.16D-05 + ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.150D+00-0.101D+01 0.909D-02-0.102D-01 0.217D+01 + Coeff: -0.150D+00-0.101D+01 0.909D-02-0.102D-01 0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.13D-04 DE= 3.25D-08 OVMax= 2.33D-04 + + Cycle 6 Pass 1 IDiag 3: + E= 89.1509491487832 Delta-E= -0.000000037566 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-08 BMatP= 2.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00-0.581D+00-0.145D+00 0.701D-01 0.151D+01 0.298D+00 + Coeff: -0.148D+00-0.581D+00-0.145D+00 0.701D-01 0.151D+01 0.298D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=1.36D-05 DE=-3.76D-08 OVMax= 3.31D-05 + + Cycle 7 Pass 1 IDiag 3: + E= 89.1509491350944 Delta-E= -0.000000013689 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 2.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D+00-0.600D+00-0.122D+00 0.372D-01 0.149D+01-0.556D-01 + Coeff-Com: 0.360D+00 + Coeff: -0.113D+00-0.600D+00-0.122D+00 0.372D-01 0.149D+01-0.556D-01 + Coeff: 0.360D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.35D-08 MaxDP=5.94D-06 DE=-1.37D-08 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 3: + E= 89.1509491300221 Delta-E= -0.000000005072 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 2.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D+00-0.491D+00-0.172D+00 0.382D-01 0.134D+01-0.137D-01 + Coeff-Com: 0.306D+01-0.263D+01 + Coeff: -0.135D+00-0.491D+00-0.172D+00 0.382D-01 0.134D+01-0.137D-01 + Coeff: 0.306D+01-0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.28D-07 MaxDP=1.46D-05 DE=-5.07D-09 OVMax= 1.75D-05 + + Cycle 9 Pass 1 IDiag 3: + E= 89.1509491383204 Delta-E= 0.000000008298 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 3 EnMin= 89.1509490525787 IErMin= 6 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 2.67D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 9 BigCof= 19.26 CofMax= 10.00 Det=-6.24D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 18.94 CofMax= 10.00 Det=-6.30D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 18.52 CofMax= 10.00 Det=-6.99D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 17.87 CofMax= 10.00 Det=-7.42D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 17.22 CofMax= 10.00 Det=-7.80D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.60 CofMax= 10.00 Det=-8.60D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.54 CofMax= 10.00 Det=-1.08D-11 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 15.78 CofMax= 10.00 Det=-1.13D-11 + Coeff-Com: -0.148D+02 0.158D+02 + Coeff: -0.148D+02 0.158D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=1.78D-04 DE= 8.30D-09 OVMax= 2.13D-04 + + Cycle 10 Pass 1 IDiag 3: + E= 89.1509491861862 Delta-E= 0.000000047866 Rises=F Damp=F + DIIS: error= 9.81D-06 at cycle 10 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 89.1509491300221 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 2.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D+01 0.232D+01 0.113D+01 + Coeff: -0.246D+01 0.232D+01 0.113D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.43D-07 MaxDP=4.67D-05 DE= 4.79D-08 OVMax= 9.57D-05 + + Cycle 11 Pass 1 IDiag 3: + E= 89.1509491462157 Delta-E= -0.000000039970 Rises=F Damp=F + DIIS: error= 9.95D-06 at cycle 11 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 89.1509491300221 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 2.36D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.248D+01 0.240D+01 0.109D+00 0.970D+00 + Coeff: -0.248D+01 0.240D+01 0.109D+00 0.970D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.42D-07 MaxDP=5.12D-05 DE=-4.00D-08 OVMax= 1.02D-04 + + Cycle 12 Pass 1 IDiag 3: + E= 89.1509491039824 Delta-E= -0.000000042233 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 12 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+01 0.904D+00-0.711D-01 0.276D+01-0.129D+01 + Coeff: -0.131D+01 0.904D+00-0.711D-01 0.276D+01-0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.34D-07 MaxDP=3.70D-05 DE=-4.22D-08 OVMax= 4.28D-05 + + Cycle 13 Pass 1 IDiag 3: + E= 89.1509491403021 Delta-E= 0.000000036320 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 13 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.31D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D+01-0.152D+01 0.743D-01 0.471D+00-0.230D+01 0.298D+01 + Coeff: 0.130D+01-0.152D+01 0.743D-01 0.471D+00-0.230D+01 0.298D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.71D-07 MaxDP=6.99D-05 DE= 3.63D-08 OVMax= 8.34D-05 + + Cycle 14 Pass 1 IDiag 3: + E= 89.1509491577472 Delta-E= 0.000000017445 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 14 NSaved= 7. + NSaved= 7 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 2.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+01-0.140D+01-0.302D+00 0.456D+00-0.117D+01-0.301D-01 + Coeff-Com: 0.206D+01 + Coeff: 0.138D+01-0.140D+01-0.302D+00 0.456D+00-0.117D+01-0.301D-01 + Coeff: 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.25D-07 MaxDP=8.96D-05 DE= 1.74D-08 OVMax= 1.08D-04 + + Cycle 15 Pass 1 IDiag 3: + E= 89.1509491389279 Delta-E= -0.000000018819 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 15 NSaved= 8. + NSaved= 8 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 2.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.812D+00-0.845D+00-0.141D+00 0.276D+00-0.981D+00 0.316D+00 + Coeff-Com: 0.101D+01 0.554D+00 + Coeff: 0.812D+00-0.845D+00-0.141D+00 0.276D+00-0.981D+00 0.316D+00 + Coeff: 0.101D+01 0.554D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=2.16D-05 DE=-1.88D-08 OVMax= 2.62D-05 + + Cycle 16 Pass 1 IDiag 3: + E= 89.1509491230545 Delta-E= -0.000000015873 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 16 NSaved= 9. + NSaved= 9 IEnMin= 5 EnMin= 89.1509491039824 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D+00 0.180D+00 0.571D-01 0.847D-01-0.447D+00-0.766D-01 + Coeff-Com: 0.472D+00-0.294D+00 0.126D+01 + Coeff: -0.240D+00 0.180D+00 0.571D-01 0.847D-01-0.447D+00-0.766D-01 + Coeff: 0.472D+00-0.294D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=6.10D-05 DE=-1.59D-08 OVMax= 7.40D-05 + + Cycle 17 Pass 1 IDiag 3: + E= 89.1509490884755 Delta-E= -0.000000034579 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 17 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 89.1509490884755 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D+00-0.310D+00 0.125D+00 0.270D-01-0.194D+00-0.494D+00 + Coeff-Com: 0.402D+00-0.121D+00 0.201D+01-0.650D+00 + Coeff: 0.202D+00-0.310D+00 0.125D+00 0.270D-01-0.194D+00-0.494D+00 + Coeff: 0.402D+00-0.121D+00 0.201D+01-0.650D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.13D-05 DE=-3.46D-08 OVMax= 9.97D-06 + + Cycle 18 Pass 1 IDiag 3: + E= 89.1509490969611 Delta-E= 0.000000008486 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 18 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= 89.1509490884755 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D+00-0.540D+00 0.114D+00 0.130D+00-0.198D+00-0.445D+00 + Coeff-Com: 0.532D+00-0.107D+00 0.778D+00-0.641D+00 0.945D+00 + Coeff: 0.434D+00-0.540D+00 0.114D+00 0.130D+00-0.198D+00-0.445D+00 + Coeff: 0.532D+00-0.107D+00 0.778D+00-0.641D+00 0.945D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=1.98D-05 DE= 8.49D-09 OVMax= 1.88D-05 + + Cycle 19 Pass 1 IDiag 3: + E= 89.1509490798462 Delta-E= -0.000000017115 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 19 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.795D+00-0.917D+00 0.141D+00 0.664D-01-0.356D-01-0.590D+00 + Coeff-Com: 0.548D+00-0.104D+00 0.561D+00-0.423D+00 0.298D+01-0.202D+01 + Coeff: 0.795D+00-0.917D+00 0.141D+00 0.664D-01-0.356D-01-0.590D+00 + Coeff: 0.548D+00-0.104D+00 0.561D+00-0.423D+00 0.298D+01-0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.90D-07 MaxDP=2.36D-05 DE=-1.71D-08 OVMax= 2.19D-05 + + Cycle 20 Pass 1 IDiag 3: + E= 89.1509490995622 Delta-E= 0.000000019716 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 20 NSaved= 13. + NSaved=13 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.700D+00-0.808D+00 0.819D-01 0.250D+00-0.149D+00-0.366D+00 + Coeff-Com: 0.345D+00-0.165D+00 0.606D+00-0.473D+00-0.125D+01-0.217D+01 + Coeff-Com: 0.440D+01 + Coeff: 0.700D+00-0.808D+00 0.819D-01 0.250D+00-0.149D+00-0.366D+00 + Coeff: 0.345D+00-0.165D+00 0.606D+00-0.473D+00-0.125D+01-0.217D+01 + Coeff: 0.440D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.38D-07 MaxDP=2.03D-05 DE= 1.97D-08 OVMax= 1.83D-05 + + Cycle 21 Pass 1 IDiag 3: + E= 89.1509491155475 Delta-E= 0.000000015985 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 21 NSaved= 14. + NSaved=14 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.675D+00-0.817D+00 0.133D+00 0.317D+00-0.279D+00-0.275D+00 + Coeff-Com: 0.255D+00-0.199D+00 0.885D+00-0.466D+00-0.156D+01 0.260D+00 + Coeff-Com: -0.301D+01 0.507D+01 + Coeff: 0.675D+00-0.817D+00 0.133D+00 0.317D+00-0.279D+00-0.275D+00 + Coeff: 0.255D+00-0.199D+00 0.885D+00-0.466D+00-0.156D+01 0.260D+00 + Coeff: -0.301D+01 0.507D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.56D-07 MaxDP=5.61D-05 DE= 1.60D-08 OVMax= 5.06D-05 + + Cycle 22 Pass 1 IDiag 3: + E= 89.1509491579473 Delta-E= 0.000000042400 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 22 NSaved= 15. + NSaved=15 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 2.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.668D+00-0.813D+00 0.916D-01 0.358D+00-0.238D+00-0.385D+00 + Coeff-Com: 0.328D+00-0.151D+00 0.571D+00-0.176D+00 0.138D+01 0.792D-01 + Coeff-Com: -0.216D+01-0.115D+01 0.259D+01 + Coeff: 0.668D+00-0.813D+00 0.916D-01 0.358D+00-0.238D+00-0.385D+00 + Coeff: 0.328D+00-0.151D+00 0.571D+00-0.176D+00 0.138D+01 0.792D-01 + Coeff: -0.216D+01-0.115D+01 0.259D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.59D-07 MaxDP=5.26D-05 DE= 4.24D-08 OVMax= 5.46D-05 + + Cycle 23 Pass 1 IDiag 3: + E= 89.1509491954230 Delta-E= 0.000000037476 Rises=F Damp=F + DIIS: error= 1.02D-05 at cycle 23 NSaved= 16. + NSaved=16 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 2.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D+00-0.315D+00 0.671D-01 0.356D+00-0.376D+00-0.257D+00 + Coeff-Com: 0.317D+00-0.110D+00 0.772D+00-0.296D+00 0.378D+00-0.126D+01 + Coeff-Com: 0.259D+01-0.402D+01-0.398D+00 0.336D+01 + Coeff: 0.192D+00-0.315D+00 0.671D-01 0.356D+00-0.376D+00-0.257D+00 + Coeff: 0.317D+00-0.110D+00 0.772D+00-0.296D+00 0.378D+00-0.126D+01 + Coeff: 0.259D+01-0.402D+01-0.398D+00 0.336D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-06 MaxDP=1.96D-04 DE= 3.75D-08 OVMax= 1.85D-04 + + Cycle 24 Pass 1 IDiag 3: + E= 89.1509493368158 Delta-E= 0.000000141393 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 24 NSaved= 17. + NSaved=17 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 2.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D+00-0.517D+00 0.140D+00 0.319D+00-0.312D+00-0.131D+00 + Coeff-Com: 0.985D-01-0.152D+00 0.658D+00-0.928D-01 0.327D-01 0.477D+00 + Coeff-Com: 0.895D+00-0.164D+01-0.214D+01 0.204D+01 0.962D+00 + Coeff: 0.366D+00-0.517D+00 0.140D+00 0.319D+00-0.312D+00-0.131D+00 + Coeff: 0.985D-01-0.152D+00 0.658D+00-0.928D-01 0.327D-01 0.477D+00 + Coeff: 0.895D+00-0.164D+01-0.214D+01 0.204D+01 0.962D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.97D-07 MaxDP=5.24D-05 DE= 1.41D-07 OVMax= 9.03D-05 + + Cycle 25 Pass 1 IDiag 3: + E= 89.1509493350704 Delta-E= -0.000000001745 Rises=F Damp=F + DIIS: error= 1.03D-05 at cycle 25 NSaved= 18. + NSaved=18 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D+01 0.182D+01 0.117D+00 0.530D+00-0.782D+00-0.757D-01 + Coeff-Com: 0.487D+00-0.179D+00 0.179D+00 0.200D+00 0.131D+01-0.363D+01 + Coeff-Com: -0.929D+00 0.253D+01-0.380D+00-0.148D+01-0.318D+00 0.350D+01 + Coeff: -0.191D+01 0.182D+01 0.117D+00 0.530D+00-0.782D+00-0.757D-01 + Coeff: 0.487D+00-0.179D+00 0.179D+00 0.200D+00 0.131D+01-0.363D+01 + Coeff: -0.929D+00 0.253D+01-0.380D+00-0.148D+01-0.318D+00 0.350D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=6.30D-04 DE=-1.75D-09 OVMax= 7.19D-04 + + Cycle 26 Pass 1 IDiag 3: + E= 89.1509497543093 Delta-E= 0.000000419239 Rises=F Damp=F + DIIS: error= 9.99D-06 at cycle 26 NSaved= 19. + NSaved=19 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D+01 0.126D+01 0.106D+00 0.514D+00-0.673D+00-0.858D-01 + Coeff-Com: 0.400D+00-0.169D+00 0.171D+00 0.251D+00 0.100D+01-0.304D+01 + Coeff-Com: 0.911D-01 0.113D+01-0.638D-01-0.972D+00-0.109D+01 0.321D+01 + Coeff-Com: 0.320D+00 + Coeff: -0.136D+01 0.126D+01 0.106D+00 0.514D+00-0.673D+00-0.858D-01 + Coeff: 0.400D+00-0.169D+00 0.171D+00 0.251D+00 0.100D+01-0.304D+01 + Coeff: 0.911D-01 0.113D+01-0.638D-01-0.972D+00-0.109D+01 0.321D+01 + Coeff: 0.320D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.67D-07 MaxDP=4.23D-05 DE= 4.19D-07 OVMax= 7.51D-05 + + Cycle 27 Pass 1 IDiag 3: + E= 89.1509497436646 Delta-E= -0.000000010645 Rises=F Damp=F + DIIS: error= 9.89D-06 at cycle 27 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin= 3 ErrMin= 9.81D-06 + ErrMax= 9.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D+01 0.111D+01-0.147D-01 0.401D+00-0.546D+00-0.178D+00 + Coeff-Com: 0.482D+00-0.955D-01 0.533D+00-0.919D-01-0.313D+00-0.179D+01 + Coeff-Com: 0.211D+01-0.290D+00 0.375D+00 0.101D+00 0.285D-01-0.182D+01 + Coeff-Com: -0.530D-01 0.221D+01 + Coeff: -0.115D+01 0.111D+01-0.147D-01 0.401D+00-0.546D+00-0.178D+00 + Coeff: 0.482D+00-0.955D-01 0.533D+00-0.919D-01-0.313D+00-0.179D+01 + Coeff: 0.211D+01-0.290D+00 0.375D+00 0.101D+00 0.285D-01-0.182D+01 + Coeff: -0.530D-01 0.221D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.26D-06 MaxDP=5.92D-04 DE=-1.06D-08 OVMax= 7.57D-04 + + Cycle 28 Pass 1 IDiag 3: + E= 89.1509500677530 Delta-E= 0.000000324088 Rises=F Damp=F + DIIS: error= 9.43D-06 at cycle 28 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.43D-06 + ErrMax= 9.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.813D+00 0.754D+00-0.170D-01 0.407D+00-0.469D+00-0.200D+00 + Coeff-Com: 0.434D+00-0.100D+00 0.475D+00-0.254D-01-0.518D+00-0.105D+01 + Coeff-Com: 0.198D+01-0.774D+00 0.464D+00 0.390D+00-0.472D+00-0.157D+01 + Coeff-Com: 0.193D+01 0.173D+00 + Coeff: -0.813D+00 0.754D+00-0.170D-01 0.407D+00-0.469D+00-0.200D+00 + Coeff: 0.434D+00-0.100D+00 0.475D+00-0.254D-01-0.518D+00-0.105D+01 + Coeff: 0.198D+01-0.774D+00 0.464D+00 0.390D+00-0.472D+00-0.157D+01 + Coeff: 0.193D+01 0.173D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.52D-07 MaxDP=2.55D-05 DE= 3.24D-07 OVMax= 4.28D-05 + + Cycle 29 Pass 1 IDiag 3: + E= 89.1509500479851 Delta-E= -0.000000019768 Rises=F Damp=F + DIIS: error= 9.30D-06 at cycle 29 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.30D-06 + ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D+01 0.107D+01-0.622D-02 0.318D+00-0.442D+00-0.111D+00 + Coeff-Com: 0.402D+00-0.825D-01 0.273D+00-0.136D+00-0.195D+00-0.106D+01 + Coeff-Com: 0.265D+00 0.992D+00-0.691D-01 0.351D+00-0.826D-01-0.625D+00 + Coeff-Com: -0.424D-01 0.128D+01 + Coeff: -0.110D+01 0.107D+01-0.622D-02 0.318D+00-0.442D+00-0.111D+00 + Coeff: 0.402D+00-0.825D-01 0.273D+00-0.136D+00-0.195D+00-0.106D+01 + Coeff: 0.265D+00 0.992D+00-0.691D-01 0.351D+00-0.826D-01-0.625D+00 + Coeff: -0.424D-01 0.128D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.27D-06 MaxDP=2.06D-04 DE=-1.98D-08 OVMax= 3.12D-04 + + Cycle 30 Pass 1 IDiag 3: + E= 89.1509501338378 Delta-E= 0.000000085853 Rises=F Damp=F + DIIS: error= 9.10D-06 at cycle 30 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.10D-06 + ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.938D+00 0.900D+00-0.727D-02 0.317D+00-0.408D+00-0.121D+00 + Coeff-Com: 0.383D+00-0.850D-01 0.256D+00-0.107D+00-0.340D+00-0.710D+00 + Coeff-Com: 0.228D+00 0.785D+00-0.122D-01 0.396D+00-0.218D+00-0.554D+00 + Coeff-Com: 0.115D+01 0.895D-01 + Coeff: -0.938D+00 0.900D+00-0.727D-02 0.317D+00-0.408D+00-0.121D+00 + Coeff: 0.383D+00-0.850D-01 0.256D+00-0.107D+00-0.340D+00-0.710D+00 + Coeff: 0.228D+00 0.785D+00-0.122D-01 0.396D+00-0.218D+00-0.554D+00 + Coeff: 0.115D+01 0.895D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.26D-05 DE= 8.59D-08 OVMax= 1.19D-05 + + Cycle 31 Pass 1 IDiag 1: + E= 89.1509501249466 Delta-E= -0.000000008891 Rises=F Damp=F + DIIS: error= 9.05D-06 at cycle 31 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.05D-06 + ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.763D+00 0.731D+00 0.213D-01 0.216D+00-0.338D+00-0.650D-01 + Coeff-Com: 0.322D+00-0.123D+00 0.183D+00-0.116D+00-0.159D+00-0.896D+00 + Coeff-Com: 0.507D+00 0.388D+00 0.119D+00 0.831D-01-0.517D-01-0.841D-01 + Coeff-Com: -0.126D+00 0.115D+01 + Coeff: -0.763D+00 0.731D+00 0.213D-01 0.216D+00-0.338D+00-0.650D-01 + Coeff: 0.322D+00-0.123D+00 0.183D+00-0.116D+00-0.159D+00-0.896D+00 + Coeff: 0.507D+00 0.388D+00 0.119D+00 0.831D-01-0.517D-01-0.841D-01 + Coeff: -0.126D+00 0.115D+01 + RMSDP=8.73D-07 MaxDP=5.86D-05 DE=-8.89D-09 OVMax= 1.19D-05 + + Cycle 32 Pass 1 IDiag 3: + E= 89.1509501254868 Delta-E= 0.000000000540 Rises=F Damp=F + DIIS: error= 9.05D-06 at cycle 32 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.05D-06 + ErrMax= 9.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.711D+00 0.678D+00 0.102D-01 0.231D+00-0.331D+00-0.768D-01 + Coeff-Com: 0.323D+00-0.115D+00 0.188D+00-0.108D+00-0.347D+00-0.676D+00 + Coeff-Com: 0.526D+00 0.334D+00 0.168D+00 0.147D+00-0.134D+00-0.167D+00 + Coeff-Com: 0.149D+01-0.429D+00 + Coeff: -0.711D+00 0.678D+00 0.102D-01 0.231D+00-0.331D+00-0.768D-01 + Coeff: 0.323D+00-0.115D+00 0.188D+00-0.108D+00-0.347D+00-0.676D+00 + Coeff: 0.526D+00 0.334D+00 0.168D+00 0.147D+00-0.134D+00-0.167D+00 + Coeff: 0.149D+01-0.429D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.67D-05 DE= 5.40D-10 OVMax= 3.05D-05 + + Cycle 33 Pass 1 IDiag 3: + E= 89.1509501282408 Delta-E= 0.000000002754 Rises=F Damp=F + DIIS: error= 9.03D-06 at cycle 33 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 9.03D-06 + ErrMax= 9.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D+01 0.151D+01 0.529D-01 0.199D+00-0.407D+00-0.101D+00 + Coeff-Com: 0.470D+00-0.204D+00 0.288D+00-0.187D+00-0.104D+01-0.103D+01 + Coeff-Com: 0.991D+00 0.432D+00 0.424D+00 0.516D+00-0.261D+00-0.171D+00 + Coeff-Com: -0.769D+01 0.873D+01 + Coeff: -0.153D+01 0.151D+01 0.529D-01 0.199D+00-0.407D+00-0.101D+00 + Coeff: 0.470D+00-0.204D+00 0.288D+00-0.187D+00-0.104D+01-0.103D+01 + Coeff: 0.991D+00 0.432D+00 0.424D+00 0.516D+00-0.261D+00-0.171D+00 + Coeff: -0.769D+01 0.873D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.25D-07 MaxDP=6.70D-05 DE= 2.75D-09 OVMax= 9.98D-05 + + Cycle 34 Pass 1 IDiag 3: + E= 89.1509501691817 Delta-E= 0.000000040941 Rises=F Damp=F + DIIS: error= 8.85D-06 at cycle 34 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.85D-06 + ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.762D-01-0.170D+00 0.481D-01 0.245D+00-0.263D+00 0.102D+00 + Coeff-Com: 0.618D-01-0.159D+00-0.764D-01 0.296D+00 0.413D+00-0.493D+00 + Coeff-Com: 0.193D+00-0.783D+00 0.366D+00 0.675D+00-0.558D+00-0.110D-01 + Coeff-Com: -0.195D+01 0.299D+01 + Coeff: 0.762D-01-0.170D+00 0.481D-01 0.245D+00-0.263D+00 0.102D+00 + Coeff: 0.618D-01-0.159D+00-0.764D-01 0.296D+00 0.413D+00-0.493D+00 + Coeff: 0.193D+00-0.783D+00 0.366D+00 0.675D+00-0.558D+00-0.110D-01 + Coeff: -0.195D+01 0.299D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=7.46D-05 DE= 4.09D-08 OVMax= 1.31D-04 + + Cycle 35 Pass 1 IDiag 3: + E= 89.1509502099443 Delta-E= 0.000000040763 Rises=F Damp=F + DIIS: error= 8.80D-06 at cycle 35 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.80D-06 + ErrMax= 8.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D+01 0.101D+01 0.625D-02 0.181D+00-0.184D+00-0.249D+00 + Coeff-Com: 0.366D+00-0.144D+00 0.228D+00-0.519D-01-0.144D+00-0.847D+00 + Coeff-Com: -0.460D+00 0.101D+01 0.282D+00 0.228D+00-0.534D+00 0.318D+00 + Coeff-Com: -0.155D+01 0.254D+01 + Coeff: -0.101D+01 0.101D+01 0.625D-02 0.181D+00-0.184D+00-0.249D+00 + Coeff: 0.366D+00-0.144D+00 0.228D+00-0.519D-01-0.144D+00-0.847D+00 + Coeff: -0.460D+00 0.101D+01 0.282D+00 0.228D+00-0.534D+00 0.318D+00 + Coeff: -0.155D+01 0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=1.02D-04 DE= 4.08D-08 OVMax= 1.23D-04 + + Cycle 36 Pass 1 IDiag 3: + E= 89.1509502602776 Delta-E= 0.000000050333 Rises=F Damp=F + DIIS: error= 8.91D-06 at cycle 36 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.80D-06 + ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.285D+00 0.252D+00 0.309D-01 0.700D-01-0.171D+00-0.921D-01 + Coeff-Com: 0.232D+00-0.104D+00 0.503D+00-0.240D+00-0.147D+01-0.358D+00 + Coeff-Com: 0.107D+01-0.222D+00 0.938D+00 0.104D+00-0.684D+00 0.432D+00 + Coeff-Com: -0.843D+00 0.184D+01 + Coeff: -0.285D+00 0.252D+00 0.309D-01 0.700D-01-0.171D+00-0.921D-01 + Coeff: 0.232D+00-0.104D+00 0.503D+00-0.240D+00-0.147D+01-0.358D+00 + Coeff: 0.107D+01-0.222D+00 0.938D+00 0.104D+00-0.684D+00 0.432D+00 + Coeff: -0.843D+00 0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=6.50D-05 DE= 5.03D-08 OVMax= 9.13D-05 + + Cycle 37 Pass 1 IDiag 3: + E= 89.1509502840227 Delta-E= 0.000000023745 Rises=F Damp=F + DIIS: error= 8.74D-06 at cycle 37 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.74D-06 + ErrMax= 8.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.511D+00 0.501D+00-0.226D-01 0.174D+00-0.133D+00-0.204D+00 + Coeff-Com: 0.270D+00-0.115D+00 0.208D+00-0.243D-01-0.159D+00-0.689D+00 + Coeff-Com: -0.869D-01 0.473D+00 0.402D+00 0.212D+00-0.360D+00 0.224D-01 + Coeff-Com: -0.272D+00 0.132D+01 + Coeff: -0.511D+00 0.501D+00-0.226D-01 0.174D+00-0.133D+00-0.204D+00 + Coeff: 0.270D+00-0.115D+00 0.208D+00-0.243D-01-0.159D+00-0.689D+00 + Coeff: -0.869D-01 0.473D+00 0.402D+00 0.212D+00-0.360D+00 0.224D-01 + Coeff: -0.272D+00 0.132D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=6.13D-05 DE= 2.37D-08 OVMax= 1.19D-04 + + Cycle 38 Pass 1 IDiag 3: + E= 89.1509502908266 Delta-E= 0.000000006804 Rises=F Damp=F + DIIS: error= 8.67D-06 at cycle 38 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.67D-06 + ErrMax= 8.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.29D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.275D+00 0.254D+00-0.740D-02 0.133D+00-0.117D+00-0.170D+00 + Coeff-Com: 0.242D+00-0.111D+00 0.266D+00-0.822D-01-0.465D+00-0.331D+00 + Coeff-Com: 0.112D-01 0.269D+00 0.500D+00 0.248D+00-0.409D+00-0.104D-01 + Coeff-Com: 0.713D+00 0.342D+00 + Coeff: -0.275D+00 0.254D+00-0.740D-02 0.133D+00-0.117D+00-0.170D+00 + Coeff: 0.242D+00-0.111D+00 0.266D+00-0.822D-01-0.465D+00-0.331D+00 + Coeff: 0.112D-01 0.269D+00 0.500D+00 0.248D+00-0.409D+00-0.104D-01 + Coeff: 0.713D+00 0.342D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.61D-07 MaxDP=1.97D-05 DE= 6.80D-09 OVMax= 3.54D-05 + + Cycle 39 Pass 1 IDiag 3: + E= 89.1509502843555 Delta-E= -0.000000006471 Rises=F Damp=F + DIIS: error= 8.68D-06 at cycle 39 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.67D-06 + ErrMax= 8.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D+00 0.893D-01 0.240D-01 0.158D+00-0.194D+00-0.125D+00 + Coeff-Com: 0.233D+00-0.103D+00 0.305D+00-0.145D+00 0.811D-02-0.818D+00 + Coeff-Com: 0.341D+00-0.208D+00 0.373D+00 0.487D+00-0.231D+00-0.746D-01 + Coeff-Com: 0.101D+00 0.918D+00 + Coeff: -0.138D+00 0.893D-01 0.240D-01 0.158D+00-0.194D+00-0.125D+00 + Coeff: 0.233D+00-0.103D+00 0.305D+00-0.145D+00 0.811D-02-0.818D+00 + Coeff: 0.341D+00-0.208D+00 0.373D+00 0.487D+00-0.231D+00-0.746D-01 + Coeff: 0.101D+00 0.918D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.32D-07 MaxDP=5.53D-05 DE=-6.47D-09 OVMax= 1.00D-04 + + Cycle 40 Pass 1 IDiag 3: + E= 89.1509502796589 Delta-E= -0.000000004697 Rises=F Damp=F + DIIS: error= 8.63D-06 at cycle 40 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.63D-06 + ErrMax= 8.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.656D+00 0.605D+00 0.515D-01 0.179D+00-0.315D+00-0.152D+00 + Coeff-Com: 0.360D+00-0.123D+00 0.446D+00-0.278D+00 0.194D+00-0.215D+01 + Coeff-Com: 0.113D+01-0.223D+00 0.502D+00 0.686D+00-0.146D+00-0.160D+00 + Coeff-Com: 0.342D+01-0.236D+01 + Coeff: -0.656D+00 0.605D+00 0.515D-01 0.179D+00-0.315D+00-0.152D+00 + Coeff: 0.360D+00-0.123D+00 0.446D+00-0.278D+00 0.194D+00-0.215D+01 + Coeff: 0.113D+01-0.223D+00 0.502D+00 0.686D+00-0.146D+00-0.160D+00 + Coeff: 0.342D+01-0.236D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=1.11D-04 DE=-4.70D-09 OVMax= 1.53D-04 + + Cycle 41 Pass 1 IDiag 3: + E= 89.1509503524603 Delta-E= 0.000000072801 Rises=F Damp=F + DIIS: error= 8.60D-06 at cycle 41 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.60D-06 + ErrMax= 8.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.419D-01-0.933D-01 0.171D-01 0.123D+00-0.144D+00-0.344D-01 + Coeff-Com: 0.125D+00-0.117D+00 0.252D+00-0.399D-02-0.194D+00 0.199D-02 + Coeff-Com: 0.189D+00-0.740D+00 0.428D+00 0.700D+00-0.556D+00-0.197D-01 + Coeff-Com: -0.521D+00 0.155D+01 + Coeff: 0.419D-01-0.933D-01 0.171D-01 0.123D+00-0.144D+00-0.344D-01 + Coeff: 0.125D+00-0.117D+00 0.252D+00-0.399D-02-0.194D+00 0.199D-02 + Coeff: 0.189D+00-0.740D+00 0.428D+00 0.700D+00-0.556D+00-0.197D-01 + Coeff: -0.521D+00 0.155D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.63D-05 DE= 7.28D-08 OVMax= 2.27D-05 + + Cycle 42 Pass 1 IDiag 3: + E= 89.1509503514426 Delta-E= -0.000000001018 Rises=F Damp=F + DIIS: error= 8.55D-06 at cycle 42 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.55D-06 + ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+01 0.106D+01 0.135D-01 0.191D+00-0.284D+00-0.231D+00 + Coeff-Com: 0.423D+00-0.117D+00 0.309D+00-0.213D+00 0.474D+00-0.191D+01 + Coeff-Com: 0.215D+00 0.588D+00 0.137D+00 0.578D+00 0.783D-02-0.203D+00 + Coeff-Com: -0.101D+01 0.203D+01 + Coeff: -0.106D+01 0.106D+01 0.135D-01 0.191D+00-0.284D+00-0.231D+00 + Coeff: 0.423D+00-0.117D+00 0.309D+00-0.213D+00 0.474D+00-0.191D+01 + Coeff: 0.215D+00 0.588D+00 0.137D+00 0.578D+00 0.783D-02-0.203D+00 + Coeff: -0.101D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-06 MaxDP=1.08D-04 DE=-1.02D-09 OVMax= 1.41D-04 + + Cycle 43 Pass 1 IDiag 3: + E= 89.1509503876641 Delta-E= 0.000000036222 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 43 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.37D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.24D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.557D+00 0.534D+00 0.113D-01 0.157D+00-0.215D+00-0.147D+00 + Coeff-Com: 0.289D+00-0.114D+00 0.277D+00-0.132D+00 0.210D+00-0.110D+01 + Coeff-Com: 0.223D+00 0.143D-01 0.262D+00 0.647D+00-0.200D+00-0.205D+00 + Coeff-Com: 0.112D+01-0.781D-01 + Coeff: -0.557D+00 0.534D+00 0.113D-01 0.157D+00-0.215D+00-0.147D+00 + Coeff: 0.289D+00-0.114D+00 0.277D+00-0.132D+00 0.210D+00-0.110D+01 + Coeff: 0.223D+00 0.143D-01 0.262D+00 0.647D+00-0.200D+00-0.205D+00 + Coeff: 0.112D+01-0.781D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.79D-07 MaxDP=5.01D-05 DE= 3.62D-08 OVMax= 4.62D-05 + + Cycle 44 Pass 1 IDiag 3: + E= 89.1509503641637 Delta-E= -0.000000023500 Rises=F Damp=F + DIIS: error= 8.47D-06 at cycle 44 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.37D-06 + ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D+00-0.421D+00 0.315D-01 0.128D+00-0.103D+00-0.156D+00 + Coeff-Com: 0.187D+00-0.854D-01 0.334D+00-0.119D+00-0.522D+00 0.535D+00 + Coeff-Com: 0.399D-01-0.652D+00 0.377D+00 0.467D+00-0.414D+00 0.112D-01 + Coeff-Com: 0.855D+00 0.148D+00 + Coeff: 0.357D+00-0.421D+00 0.315D-01 0.128D+00-0.103D+00-0.156D+00 + Coeff: 0.187D+00-0.854D-01 0.334D+00-0.119D+00-0.522D+00 0.535D+00 + Coeff: 0.399D-01-0.652D+00 0.377D+00 0.467D+00-0.414D+00 0.112D-01 + Coeff: 0.855D+00 0.148D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=4.89D-05 DE=-2.35D-08 OVMax= 5.94D-05 + + Cycle 45 Pass 1 IDiag 3: + E= 89.1509503341595 Delta-E= -0.000000030004 Rises=F Damp=F + DIIS: error= 8.54D-06 at cycle 45 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.47D-06 + ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D+00 0.856D-01 0.286D-01 0.796D-01-0.154D+00-0.846D-01 + Coeff-Com: 0.206D+00-0.950D-01 0.365D+00-0.178D+00-0.717D+00-0.183D+00 + Coeff-Com: 0.544D+00-0.207D+00 0.433D+00 0.357D+00-0.359D+00 0.752D-02 + Coeff-Com: 0.155D+01-0.551D+00 + Coeff: -0.122D+00 0.856D-01 0.286D-01 0.796D-01-0.154D+00-0.846D-01 + Coeff: 0.206D+00-0.950D-01 0.365D+00-0.178D+00-0.717D+00-0.183D+00 + Coeff: 0.544D+00-0.207D+00 0.433D+00 0.357D+00-0.359D+00 0.752D-02 + Coeff: 0.155D+01-0.551D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.46D-07 MaxDP=1.98D-05 DE=-3.00D-08 OVMax= 3.35D-05 + + Cycle 46 Pass 1 IDiag 3: + E= 89.1509503398793 Delta-E= 0.000000005720 Rises=F Damp=F + DIIS: error= 8.50D-06 at cycle 46 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.50D-06 + ErrMax= 8.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D+00 0.292D+00 0.153D-01 0.141D+00-0.178D+00-0.124D+00 + Coeff-Com: 0.245D+00-0.116D+00 0.207D+00-0.995D-01 0.240D+00-0.714D+00 + Coeff-Com: 0.175D+00-0.226D+00 0.307D+00 0.372D+00-0.164D+00-0.466D-01 + Coeff-Com: -0.195D+00 0.119D+01 + Coeff: -0.319D+00 0.292D+00 0.153D-01 0.141D+00-0.178D+00-0.124D+00 + Coeff: 0.245D+00-0.116D+00 0.207D+00-0.995D-01 0.240D+00-0.714D+00 + Coeff: 0.175D+00-0.226D+00 0.307D+00 0.372D+00-0.164D+00-0.466D-01 + Coeff: -0.195D+00 0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.43D-07 MaxDP=4.15D-05 DE= 5.72D-09 OVMax= 7.43D-05 + + Cycle 47 Pass 1 IDiag 3: + E= 89.1509503179523 Delta-E= -0.000000021927 Rises=F Damp=F + DIIS: error= 8.56D-06 at cycle 47 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.50D-06 + ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.682D+00 0.684D+00-0.285D-01 0.180D+00-0.185D+00-0.658D-01 + Coeff-Com: 0.216D+00-0.153D+00-0.624D-01 0.197D+00 0.993D+00-0.136D+01 + Coeff-Com: 0.154D+00-0.557D+00 0.420D+00 0.534D+00-0.302D+00 0.255D-01 + Coeff-Com: 0.383D+01-0.283D+01 + Coeff: -0.682D+00 0.684D+00-0.285D-01 0.180D+00-0.185D+00-0.658D-01 + Coeff: 0.216D+00-0.153D+00-0.624D-01 0.197D+00 0.993D+00-0.136D+01 + Coeff: 0.154D+00-0.557D+00 0.420D+00 0.534D+00-0.302D+00 0.255D-01 + Coeff: 0.383D+01-0.283D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=1.14D-04 DE=-2.19D-08 OVMax= 2.04D-04 + + Cycle 48 Pass 1 IDiag 3: + E= 89.1509503795614 Delta-E= 0.000000061609 Rises=F Damp=F + DIIS: error= 8.47D-06 at cycle 48 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.47D-06 + ErrMax= 8.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-08 BMatP= 1.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D+00-0.415D+00 0.567D-01 0.160D+00-0.205D+00 0.804D-01 + Coeff-Com: -0.380D-03-0.736D-01 0.137D+00 0.104D+00 0.711D+00-0.133D+01 + Coeff-Com: 0.189D-01-0.236D+00 0.264D+00 0.884D+00-0.440D+00-0.593D-01 + Coeff-Com: -0.815D+00 0.183D+01 + Coeff: 0.323D+00-0.415D+00 0.567D-01 0.160D+00-0.205D+00 0.804D-01 + Coeff: -0.380D-03-0.736D-01 0.137D+00 0.104D+00 0.711D+00-0.133D+01 + Coeff: 0.189D-01-0.236D+00 0.264D+00 0.884D+00-0.440D+00-0.593D-01 + Coeff: -0.815D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.71D-05 DE= 6.16D-08 OVMax= 8.04D-05 + + Cycle 49 Pass 1 IDiag 3: + E= 89.1509504171927 Delta-E= 0.000000037631 Rises=F Damp=F + DIIS: error= 8.33D-06 at cycle 49 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.33D-06 + ErrMax= 8.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 1.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.864D+00 0.891D+00-0.474D-01 0.153D+00-0.105D+00-0.321D+00 + Coeff-Com: 0.397D+00-0.169D+00 0.314D+00-0.138D+00-0.130D+00-0.233D+00 + Coeff-Com: 0.178D+00-0.315D+00 0.554D+00 0.154D+00-0.388D+00 0.423D-01 + Coeff-Com: -0.115D+01 0.218D+01 + Coeff: -0.864D+00 0.891D+00-0.474D-01 0.153D+00-0.105D+00-0.321D+00 + Coeff: 0.397D+00-0.169D+00 0.314D+00-0.138D+00-0.130D+00-0.233D+00 + Coeff: 0.178D+00-0.315D+00 0.554D+00 0.154D+00-0.388D+00 0.423D-01 + Coeff: -0.115D+01 0.218D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.70D-07 MaxDP=6.38D-05 DE= 3.76D-08 OVMax= 6.68D-05 + + Cycle 50 Pass 1 IDiag 3: + E= 89.1509504434935 Delta-E= 0.000000026301 Rises=F Damp=F + DIIS: error= 8.25D-06 at cycle 50 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.25D-06 + ErrMax= 8.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+00-0.243D+00 0.582D-01 0.273D-01-0.979D-01-0.895D-01 + Coeff-Com: 0.131D+00-0.784D-01 0.508D+00-0.251D+00-0.626D+00-0.839D-01 + Coeff-Com: -0.108D+00 0.272D+00 0.420D+00 0.398D+00-0.448D+00-0.507D-02 + Coeff-Com: -0.505D+00 0.153D+01 + Coeff: 0.188D+00-0.243D+00 0.582D-01 0.273D-01-0.979D-01-0.895D-01 + Coeff: 0.131D+00-0.784D-01 0.508D+00-0.251D+00-0.626D+00-0.839D-01 + Coeff: -0.108D+00 0.272D+00 0.420D+00 0.398D+00-0.448D+00-0.507D-02 + Coeff: -0.505D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.18D-07 MaxDP=4.78D-05 DE= 2.63D-08 OVMax= 8.04D-05 + + Cycle 51 Pass 1 IDiag 3: + E= 89.1509504379310 Delta-E= -0.000000005562 Rises=F Damp=F + DIIS: error= 8.27D-06 at cycle 51 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.25D-06 + ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.255D-01-0.569D-01 0.149D-01 0.848D-01-0.924D-01-0.151D+00 + Coeff-Com: 0.200D+00-0.103D+00 0.339D+00-0.151D+00-0.179D+00-0.279D+00 + Coeff-Com: -0.999D-02-0.792D-01 0.449D+00 0.379D+00-0.333D+00-0.895D-01 + Coeff-Com: 0.528D+00 0.505D+00 + Coeff: 0.255D-01-0.569D-01 0.149D-01 0.848D-01-0.924D-01-0.151D+00 + Coeff: 0.200D+00-0.103D+00 0.339D+00-0.151D+00-0.179D+00-0.279D+00 + Coeff: -0.999D-02-0.792D-01 0.449D+00 0.379D+00-0.333D+00-0.895D-01 + Coeff: 0.528D+00 0.505D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.25D-07 MaxDP=2.63D-05 DE=-5.56D-09 OVMax= 4.71D-05 + + Cycle 52 Pass 1 IDiag 3: + E= 89.1509504274954 Delta-E= -0.000000010436 Rises=F Damp=F + DIIS: error= 8.27D-06 at cycle 52 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.27D-06 + ErrMax= 8.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.785D-02-0.320D-01-0.269D-02 0.117D+00-0.943D-01-0.184D+00 + Coeff-Com: 0.235D+00-0.111D+00 0.249D+00-0.108D+00 0.967D-01-0.459D+00 + Coeff-Com: 0.353D-01-0.228D+00 0.438D+00 0.348D+00-0.238D+00-0.847D-01 + Coeff-Com: 0.792D+00 0.221D+00 + Coeff: 0.785D-02-0.320D-01-0.269D-02 0.117D+00-0.943D-01-0.184D+00 + Coeff: 0.235D+00-0.111D+00 0.249D+00-0.108D+00 0.967D-01-0.459D+00 + Coeff: 0.353D-01-0.228D+00 0.438D+00 0.348D+00-0.238D+00-0.847D-01 + Coeff: 0.792D+00 0.221D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=2.53D-05 DE=-1.04D-08 OVMax= 4.17D-05 + + Cycle 53 Pass 1 IDiag 3: + E= 89.1509504134492 Delta-E= -0.000000014046 Rises=F Damp=F + DIIS: error= 8.31D-06 at cycle 53 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.27D-06 + ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.18D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.428D-01-0.804D-01 0.562D-02 0.150D+00-0.112D+00-0.195D+00 + Coeff-Com: 0.238D+00-0.108D+00 0.229D+00-0.100D+00 0.352D+00-0.769D+00 + Coeff-Com: 0.138D+00-0.356D+00 0.376D+00 0.500D+00-0.217D+00-0.942D-01 + Coeff-Com: 0.206D+01-0.106D+01 + Coeff: 0.428D-01-0.804D-01 0.562D-02 0.150D+00-0.112D+00-0.195D+00 + Coeff: 0.238D+00-0.108D+00 0.229D+00-0.100D+00 0.352D+00-0.769D+00 + Coeff: 0.138D+00-0.356D+00 0.376D+00 0.500D+00-0.217D+00-0.942D-01 + Coeff: 0.206D+01-0.106D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.75D-07 MaxDP=1.43D-05 DE=-1.40D-08 OVMax= 1.27D-05 + + Cycle 54 Pass 1 IDiag 3: + E= 89.1509504184569 Delta-E= 0.000000005008 Rises=F Damp=F + DIIS: error= 8.30D-06 at cycle 54 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.30D-06 + ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-01-0.204D-02 0.293D-01 0.121D+00-0.151D+00-0.150D+00 + Coeff-Com: 0.232D+00-0.914D-01 0.306D+00-0.175D+00-0.270D-01-0.671D+00 + Coeff-Com: 0.370D+00-0.294D+00 0.301D+00 0.530D+00-0.175D+00-0.116D+00 + Coeff-Com: 0.851D-01 0.917D+00 + Coeff: -0.388D-01-0.204D-02 0.293D-01 0.121D+00-0.151D+00-0.150D+00 + Coeff: 0.232D+00-0.914D-01 0.306D+00-0.175D+00-0.270D-01-0.671D+00 + Coeff: 0.370D+00-0.294D+00 0.301D+00 0.530D+00-0.175D+00-0.116D+00 + Coeff: 0.851D-01 0.917D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-07 MaxDP=4.99D-05 DE= 5.01D-09 OVMax= 8.71D-05 + + Cycle 55 Pass 1 IDiag 3: + E= 89.1509503999014 Delta-E= -0.000000018556 Rises=F Damp=F + DIIS: error= 8.37D-06 at cycle 55 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.30D-06 + ErrMax= 8.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D+00 0.119D+00 0.545D-01 0.199D+00-0.276D+00-0.978D-01 + Coeff-Com: 0.224D+00-0.868D-01 0.415D+00-0.203D+00-0.743D-01-0.141D+01 + Coeff-Com: 0.787D+00-0.347D+00 0.418D+00 0.829D+00-0.304D+00-0.740D-01 + Coeff-Com: 0.415D+01-0.314D+01 + Coeff: -0.188D+00 0.119D+00 0.545D-01 0.199D+00-0.276D+00-0.978D-01 + Coeff: 0.224D+00-0.868D-01 0.415D+00-0.203D+00-0.743D-01-0.141D+01 + Coeff: 0.787D+00-0.347D+00 0.418D+00 0.829D+00-0.304D+00-0.740D-01 + Coeff: 0.415D+01-0.314D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.40D-04 DE=-1.86D-08 OVMax= 2.42D-04 + + Cycle 56 Pass 1 IDiag 3: + E= 89.1509504860924 Delta-E= 0.000000086191 Rises=F Damp=F + DIIS: error= 8.17D-06 at cycle 56 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.17D-06 + ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D+00-0.628D+00 0.179D-01 0.196D+00-0.107D+00-0.109D-02 + Coeff-Com: -0.646D-02-0.994D-01-0.650D-01 0.301D+00 0.112D+01-0.121D+01 + Coeff-Com: 0.143D+00-0.881D+00 0.325D+00 0.816D+00-0.387D+00-0.944D-01 + Coeff-Com: -0.212D+00 0.122D+01 + Coeff: 0.551D+00-0.628D+00 0.179D-01 0.196D+00-0.107D+00-0.109D-02 + Coeff: -0.646D-02-0.994D-01-0.650D-01 0.301D+00 0.112D+01-0.121D+01 + Coeff: 0.143D+00-0.881D+00 0.325D+00 0.816D+00-0.387D+00-0.944D-01 + Coeff: -0.212D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=2.44D-05 DE= 8.62D-08 OVMax= 2.15D-05 + + Cycle 57 Pass 1 IDiag 3: + E= 89.1509504728629 Delta-E= -0.000000013230 Rises=F Damp=F + DIIS: error= 8.21D-06 at cycle 57 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.17D-06 + ErrMax= 8.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.336D+00 0.314D+00 0.207D-01 0.990D-01-0.156D+00-0.194D+00 + Coeff-Com: 0.293D+00-0.928D-01 0.420D+00-0.282D+00-0.233D+00-0.549D+00 + Coeff-Com: 0.260D+00-0.323D-01 0.334D+00 0.513D+00-0.216D+00-0.203D+00 + Coeff-Com: -0.257D+00 0.130D+01 + Coeff: -0.336D+00 0.314D+00 0.207D-01 0.990D-01-0.156D+00-0.194D+00 + Coeff: 0.293D+00-0.928D-01 0.420D+00-0.282D+00-0.233D+00-0.549D+00 + Coeff: 0.260D+00-0.323D-01 0.334D+00 0.513D+00-0.216D+00-0.203D+00 + Coeff: -0.257D+00 0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.76D-07 MaxDP=6.45D-05 DE=-1.32D-08 OVMax= 1.18D-04 + + Cycle 58 Pass 1 IDiag 3: + E= 89.1509504748665 Delta-E= 0.000000002004 Rises=F Damp=F + DIIS: error= 8.20D-06 at cycle 58 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.20D-06 + ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.580D+00 0.559D+00 0.270D-01 0.113D+00-0.198D+00-0.162D+00 + Coeff-Com: 0.273D+00-0.849D-01 0.389D+00-0.242D+00 0.401D+00-0.141D+01 + Coeff-Com: 0.377D+00-0.538D-01 0.282D+00 0.734D+00-0.173D+00-0.308D+00 + Coeff-Com: 0.215D+01-0.109D+01 + Coeff: -0.580D+00 0.559D+00 0.270D-01 0.113D+00-0.198D+00-0.162D+00 + Coeff: 0.273D+00-0.849D-01 0.389D+00-0.242D+00 0.401D+00-0.141D+01 + Coeff: 0.377D+00-0.538D-01 0.282D+00 0.734D+00-0.173D+00-0.308D+00 + Coeff: 0.215D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.18D-07 MaxDP=5.48D-05 DE= 2.00D-09 OVMax= 9.05D-05 + + Cycle 59 Pass 1 IDiag 3: + E= 89.1509505064705 Delta-E= 0.000000031604 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 59 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00 0.193D+00 0.205D-01 0.553D-01-0.129D+00-0.125D+00 + Coeff-Com: 0.243D+00-0.112D+00 0.385D+00-0.203D+00-0.317D+00-0.257D+00 + Coeff-Com: 0.451D-01 0.708D-01 0.540D+00 0.208D+00-0.282D+00-0.144D+00 + Coeff-Com: -0.707D+00 0.173D+01 + Coeff: -0.215D+00 0.193D+00 0.205D-01 0.553D-01-0.129D+00-0.125D+00 + Coeff: 0.243D+00-0.112D+00 0.385D+00-0.203D+00-0.317D+00-0.257D+00 + Coeff: 0.451D-01 0.708D-01 0.540D+00 0.208D+00-0.282D+00-0.144D+00 + Coeff: -0.707D+00 0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.36D-07 MaxDP=7.81D-06 DE= 3.16D-08 OVMax= 1.38D-05 + + Cycle 60 Pass 1 IDiag 3: + E= 89.1509505075273 Delta-E= 0.000000001057 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 60 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.201D+00 0.169D+00 0.223D-02 0.189D+00-0.172D+00-0.203D+00 + Coeff-Com: 0.279D+00-0.812D-01 0.198D+00-0.109D+00 0.446D+00-0.112D+01 + Coeff-Com: 0.489D+00-0.664D+00 0.317D+00 0.761D+00-0.125D+00-0.185D+00 + Coeff-Com: -0.551D+00 0.156D+01 + Coeff: -0.201D+00 0.169D+00 0.223D-02 0.189D+00-0.172D+00-0.203D+00 + Coeff: 0.279D+00-0.812D-01 0.198D+00-0.109D+00 0.446D+00-0.112D+01 + Coeff: 0.489D+00-0.664D+00 0.317D+00 0.761D+00-0.125D+00-0.185D+00 + Coeff: -0.551D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.18D-07 MaxDP=6.45D-05 DE= 1.06D-09 OVMax= 1.18D-04 + + Cycle 61 Pass 1 IDiag 1: + E= 89.1509505092072 Delta-E= 0.000000001680 Rises=F Damp=F + DIIS: error= 8.11D-06 at cycle 61 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.11D-06 + ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D+00 0.645D+00-0.114D-01 0.178D+00-0.224D+00-0.204D+00 + Coeff-Com: 0.359D+00-0.114D+00 0.260D+00-0.163D+00 0.469D+00-0.161D+01 + Coeff-Com: 0.654D+00-0.493D+00 0.540D+00 0.640D+00-0.119D+00-0.180D+00 + Coeff-Com: 0.211D+01-0.109D+01 + Coeff: -0.651D+00 0.645D+00-0.114D-01 0.178D+00-0.224D+00-0.204D+00 + Coeff: 0.359D+00-0.114D+00 0.260D+00-0.163D+00 0.469D+00-0.161D+01 + Coeff: 0.654D+00-0.493D+00 0.540D+00 0.640D+00-0.119D+00-0.180D+00 + Coeff: 0.211D+01-0.109D+01 + RMSDP=6.97D-07 MaxDP=6.11D-05 DE= 1.68D-09 OVMax= 1.18D-04 + + Cycle 62 Pass 1 IDiag 3: + E= 89.1509505275635 Delta-E= 0.000000018356 Rises=F Damp=F + DIIS: error= 8.02D-06 at cycle 62 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.02D-06 + ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D+00 0.447D+00 0.408D-01 0.156D+00-0.296D+00-0.113D+00 + Coeff-Com: 0.292D+00-0.701D-01 0.518D+00-0.309D+00-0.246D+00-0.148D+01 + Coeff-Com: 0.908D+00-0.137D+00 0.373D+00 0.777D+00-0.136D+00-0.239D+00 + Coeff-Com: -0.126D+01 0.227D+01 + Coeff: -0.495D+00 0.447D+00 0.408D-01 0.156D+00-0.296D+00-0.113D+00 + Coeff: 0.292D+00-0.701D-01 0.518D+00-0.309D+00-0.246D+00-0.148D+01 + Coeff: 0.908D+00-0.137D+00 0.373D+00 0.777D+00-0.136D+00-0.239D+00 + Coeff: -0.126D+01 0.227D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.51D-07 MaxDP=6.92D-05 DE= 1.84D-08 OVMax= 6.13D-05 + + Cycle 63 Pass 1 IDiag 3: + E= 89.1509505606182 Delta-E= 0.000000033055 Rises=F Damp=F + DIIS: error= 8.02D-06 at cycle 63 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.02D-06 + ErrMax= 8.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D+00-0.367D+00-0.649D-02 0.190D+00-0.753D-01-0.182D+00 + Coeff-Com: 0.175D+00-0.908D-01 0.413D-01 0.136D+00 0.524D+00 0.264D+00 + Coeff-Com: -0.379D+00-0.101D+01 0.289D+00 0.640D+00-0.281D+00-0.211D+00 + Coeff-Com: -0.499D+00 0.152D+01 + Coeff: 0.321D+00-0.367D+00-0.649D-02 0.190D+00-0.753D-01-0.182D+00 + Coeff: 0.175D+00-0.908D-01 0.413D-01 0.136D+00 0.524D+00 0.264D+00 + Coeff: -0.379D+00-0.101D+01 0.289D+00 0.640D+00-0.281D+00-0.211D+00 + Coeff: -0.499D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=3.02D-05 DE= 3.31D-08 OVMax= 4.88D-05 + + Cycle 64 Pass 1 IDiag 3: + E= 89.1509505428057 Delta-E= -0.000000017812 Rises=F Damp=F + DIIS: error= 8.05D-06 at cycle 64 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.02D-06 + ErrMax= 8.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D+00-0.225D+00 0.787D-02 0.157D+00-0.103D+00-0.169D+00 + Coeff-Com: 0.197D+00-0.813D-01 0.171D+00-0.393D-02 0.196D+00-0.271D-01 + Coeff-Com: -0.839D-01-0.696D+00 0.281D+00 0.641D+00-0.246D+00-0.222D+00 + Coeff-Com: 0.877D+00 0.149D+00 + Coeff: 0.181D+00-0.225D+00 0.787D-02 0.157D+00-0.103D+00-0.169D+00 + Coeff: 0.197D+00-0.813D-01 0.171D+00-0.393D-02 0.196D+00-0.271D-01 + Coeff: -0.839D-01-0.696D+00 0.281D+00 0.641D+00-0.246D+00-0.222D+00 + Coeff: 0.877D+00 0.149D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.08D-07 MaxDP=1.68D-05 DE=-1.78D-08 OVMax= 2.82D-05 + + Cycle 65 Pass 1 IDiag 3: + E= 89.1509505345939 Delta-E= -0.000000008212 Rises=F Damp=F + DIIS: error= 8.08D-06 at cycle 65 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 8.05D-06 + ErrMax= 8.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.653D-01 0.398D-01 0.307D-01 0.413D-01-0.875D-01-0.174D+00 + Coeff-Com: 0.240D+00-0.606D-01 0.402D+00-0.214D+00-0.643D+00 0.269D+00 + Coeff-Com: -0.258D+00 0.203D+00 0.918D-01 0.585D+00-0.312D+00-0.111D+00 + Coeff-Com: 0.319D+01-0.217D+01 + Coeff: -0.653D-01 0.398D-01 0.307D-01 0.413D-01-0.875D-01-0.174D+00 + Coeff: 0.240D+00-0.606D-01 0.402D+00-0.214D+00-0.643D+00 0.269D+00 + Coeff: -0.258D+00 0.203D+00 0.918D-01 0.585D+00-0.312D+00-0.111D+00 + Coeff: 0.319D+01-0.217D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=9.14D-06 DE=-8.21D-09 OVMax= 1.40D-05 + + Cycle 66 Pass 1 IDiag 3: + E= 89.1509505402273 Delta-E= 0.000000005633 Rises=F Damp=F + DIIS: error= 8.03D-06 at cycle 66 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 8.03D-06 + ErrMax= 8.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-01 0.215D-01-0.216D-01 0.158D+00-0.113D+00-0.211D+00 + Coeff-Com: 0.234D+00-0.736D-01 0.197D+00-0.877D-01 0.895D+00-0.136D+01 + Coeff-Com: 0.115D+01-0.184D+01 0.756D+00 0.623D+00-0.877D-01-0.217D+00 + Coeff-Com: -0.522D+01 0.623D+01 + Coeff: -0.413D-01 0.215D-01-0.216D-01 0.158D+00-0.113D+00-0.211D+00 + Coeff: 0.234D+00-0.736D-01 0.197D+00-0.877D-01 0.895D+00-0.136D+01 + Coeff: 0.115D+01-0.184D+01 0.756D+00 0.623D+00-0.877D-01-0.217D+00 + Coeff: -0.522D+01 0.623D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.94D-07 MaxDP=7.60D-05 DE= 5.63D-09 OVMax= 7.86D-05 + + Cycle 67 Pass 1 IDiag 3: + E= 89.1509505686909 Delta-E= 0.000000028464 Rises=F Damp=F + DIIS: error= 7.81D-06 at cycle 67 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.81D-06 + ErrMax= 7.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.111D+01-0.118D+01 0.481D-01 0.309D-01 0.318D-01-0.158D+00 + Coeff-Com: 0.963D-01-0.423D-01 0.298D+00-0.759D-01-0.457D+00 0.144D+01 + Coeff-Com: -0.151D+01 0.141D+00 0.230D-01 0.696D+00-0.444D+00-0.680D-01 + Coeff-Com: -0.881D+00 0.190D+01 + Coeff: 0.111D+01-0.118D+01 0.481D-01 0.309D-01 0.318D-01-0.158D+00 + Coeff: 0.963D-01-0.423D-01 0.298D+00-0.759D-01-0.457D+00 0.144D+01 + Coeff: -0.151D+01 0.141D+00 0.230D-01 0.696D+00-0.444D+00-0.680D-01 + Coeff: -0.881D+00 0.190D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.93D-05 DE= 2.85D-08 OVMax= 6.41D-05 + + Cycle 68 Pass 1 IDiag 3: + E= 89.1509505473350 Delta-E= -0.000000021356 Rises=F Damp=F + DIIS: error= 7.87D-06 at cycle 68 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.81D-06 + ErrMax= 7.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.438D+00-0.465D+00 0.119D-01 0.427D-01-0.558D-02-0.210D+00 + Coeff-Com: 0.211D+00-0.697D-01 0.265D+00-0.135D+00-0.248D+00 0.334D+00 + Coeff-Com: -0.283D+00-0.247D+00 0.261D+00 0.453D+00-0.230D+00-0.143D+00 + Coeff-Com: 0.513D+00 0.508D+00 + Coeff: 0.438D+00-0.465D+00 0.119D-01 0.427D-01-0.558D-02-0.210D+00 + Coeff: 0.211D+00-0.697D-01 0.265D+00-0.135D+00-0.248D+00 0.334D+00 + Coeff: -0.283D+00-0.247D+00 0.261D+00 0.453D+00-0.230D+00-0.143D+00 + Coeff: 0.513D+00 0.508D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=2.54D-05 DE=-2.14D-08 OVMax= 3.70D-05 + + Cycle 69 Pass 1 IDiag 3: + E= 89.1509505314416 Delta-E= -0.000000015893 Rises=F Damp=F + DIIS: error= 7.92D-06 at cycle 69 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.87D-06 + ErrMax= 7.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.09D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+00-0.153D+00-0.392D-01 0.360D-01 0.660D-01-0.350D+00 + Coeff-Com: 0.328D+00-0.107D+00 0.206D+00-0.582D-01-0.181D+00 0.144D+00 + Coeff-Com: 0.180D-01-0.457D+00 0.455D+00 0.821D-01-0.209D+00 0.383D-01 + Coeff-Com: 0.257D+01-0.157D+01 + Coeff: 0.177D+00-0.153D+00-0.392D-01 0.360D-01 0.660D-01-0.350D+00 + Coeff: 0.328D+00-0.107D+00 0.206D+00-0.582D-01-0.181D+00 0.144D+00 + Coeff: 0.180D-01-0.457D+00 0.455D+00 0.821D-01-0.209D+00 0.383D-01 + Coeff: 0.257D+01-0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.02D-07 MaxDP=4.98D-05 DE=-1.59D-08 OVMax= 6.15D-05 + + Cycle 70 Pass 1 IDiag 3: + E= 89.1509505394997 Delta-E= 0.000000008058 Rises=F Damp=F + DIIS: error= 7.77D-06 at cycle 70 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.77D-06 + ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D+01-0.204D+01 0.138D+00 0.386D-01-0.573D-01-0.471D-01 + Coeff-Com: -0.769D-01 0.803D-01 0.547D+00-0.267D+00-0.434D+00-0.615D+00 + Coeff-Com: 0.307D+00 0.170D+00 0.954D-02 0.667D+00-0.220D+00-0.118D+00 + Coeff-Com: -0.273D+01 0.377D+01 + Coeff: 0.188D+01-0.204D+01 0.138D+00 0.386D-01-0.573D-01-0.471D-01 + Coeff: -0.769D-01 0.803D-01 0.547D+00-0.267D+00-0.434D+00-0.615D+00 + Coeff: 0.307D+00 0.170D+00 0.954D-02 0.667D+00-0.220D+00-0.118D+00 + Coeff: -0.273D+01 0.377D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.52D-06 MaxDP=1.20D-04 DE= 8.06D-09 OVMax= 1.25D-04 + + Cycle 71 Pass 1 IDiag 3: + E= 89.1509505661470 Delta-E= 0.000000026647 Rises=F Damp=F + DIIS: error= 7.65D-06 at cycle 71 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.65D-06 + ErrMax= 7.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.511D+00-0.521D+00-0.328D-01 0.777D-01 0.399D-01-0.272D+00 + Coeff-Com: 0.222D+00-0.795D-01 0.200D+00-0.261D-01 0.101D+00 0.147D+00 + Coeff-Com: -0.104D+00-0.599D+00 0.398D+00 0.195D+00-0.293D+00 0.291D-01 + Coeff-Com: 0.172D-01 0.991D+00 + Coeff: 0.511D+00-0.521D+00-0.328D-01 0.777D-01 0.399D-01-0.272D+00 + Coeff: 0.222D+00-0.795D-01 0.200D+00-0.261D-01 0.101D+00 0.147D+00 + Coeff: -0.104D+00-0.599D+00 0.398D+00 0.195D+00-0.293D+00 0.291D-01 + Coeff: 0.172D-01 0.991D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.84D-07 MaxDP=7.04D-05 DE= 2.66D-08 OVMax= 6.03D-05 + + Cycle 72 Pass 1 IDiag 3: + E= 89.1509505294007 Delta-E= -0.000000036746 Rises=F Damp=F + DIIS: error= 7.74D-06 at cycle 72 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.65D-06 + ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.06D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.539D+00-0.547D+00-0.422D-01 0.864D-01 0.502D-01-0.277D+00 + Coeff-Com: 0.218D+00-0.834D-01 0.163D+00 0.211D-01 0.214D+00 0.131D+00 + Coeff-Com: -0.127D+00-0.696D+00 0.424D+00 0.180D+00-0.309D+00 0.469D-01 + Coeff-Com: 0.114D+01-0.138D+00 + Coeff: 0.539D+00-0.547D+00-0.422D-01 0.864D-01 0.502D-01-0.277D+00 + Coeff: 0.218D+00-0.834D-01 0.163D+00 0.211D-01 0.214D+00 0.131D+00 + Coeff: -0.127D+00-0.696D+00 0.424D+00 0.180D+00-0.309D+00 0.469D-01 + Coeff: 0.114D+01-0.138D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.39D-08 MaxDP=6.02D-06 DE=-3.67D-08 OVMax= 1.05D-05 + + Cycle 73 Pass 1 IDiag 3: + E= 89.1509505320555 Delta-E= 0.000000002655 Rises=F Damp=F + DIIS: error= 7.72D-06 at cycle 73 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.72D-06 + ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.694D+00-0.756D+00 0.597D-01 0.663D-01-0.936D-01-0.124D+00 + Coeff-Com: 0.159D+00-0.452D-01 0.250D+00-0.157D+00 0.115D+00-0.649D+00 + Coeff-Com: 0.247D+00-0.242D+00 0.112D+00 0.619D+00-0.927D-01-0.176D+00 + Coeff-Com: -0.408D+00 0.142D+01 + Coeff: 0.694D+00-0.756D+00 0.597D-01 0.663D-01-0.936D-01-0.124D+00 + Coeff: 0.159D+00-0.452D-01 0.250D+00-0.157D+00 0.115D+00-0.649D+00 + Coeff: 0.247D+00-0.242D+00 0.112D+00 0.619D+00-0.927D-01-0.176D+00 + Coeff: -0.408D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.47D-07 MaxDP=4.84D-05 DE= 2.65D-09 OVMax= 8.54D-05 + + Cycle 74 Pass 1 IDiag 3: + E= 89.1509505240829 Delta-E= -0.000000007973 Rises=F Damp=F + DIIS: error= 7.82D-06 at cycle 74 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.72D-06 + ErrMax= 7.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.05D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.865D+00-0.974D+00 0.173D+00-0.357D-02-0.210D+00-0.168D+00 + Coeff-Com: 0.240D+00 0.257D-01 0.716D+00-0.541D+00-0.244D+00-0.158D+01 + Coeff-Com: 0.267D+00 0.669D+00 0.122D-01 0.922D+00-0.478D-01-0.181D+00 + Coeff-Com: 0.459D+01-0.353D+01 + Coeff: 0.865D+00-0.974D+00 0.173D+00-0.357D-02-0.210D+00-0.168D+00 + Coeff: 0.240D+00 0.257D-01 0.716D+00-0.541D+00-0.244D+00-0.158D+01 + Coeff: 0.267D+00 0.669D+00 0.122D-01 0.922D+00-0.478D-01-0.181D+00 + Coeff: 0.459D+01-0.353D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=1.87D-04 DE=-7.97D-09 OVMax= 1.95D-04 + + Cycle 75 Pass 1 IDiag 3: + E= 89.1509506243028 Delta-E= 0.000000100220 Rises=F Damp=F + DIIS: error= 7.42D-06 at cycle 75 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.42D-06 + ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.948D+00-0.994D+00-0.477D-01 0.184D+00 0.714D-01-0.232D+00 + Coeff-Com: 0.703D-01-0.106D+00 0.100D+00 0.222D+00 0.374D+00 0.330D+00 + Coeff-Com: 0.886D-01-0.165D+01 0.549D+00 0.568D+00-0.517D+00 0.320D-01 + Coeff-Com: -0.223D+00 0.123D+01 + Coeff: 0.948D+00-0.994D+00-0.477D-01 0.184D+00 0.714D-01-0.232D+00 + Coeff: 0.703D-01-0.106D+00 0.100D+00 0.222D+00 0.374D+00 0.330D+00 + Coeff: 0.886D-01-0.165D+01 0.549D+00 0.568D+00-0.517D+00 0.320D-01 + Coeff: -0.223D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.98D-07 MaxDP=7.66D-05 DE= 1.00D-07 OVMax= 6.99D-05 + + Cycle 76 Pass 1 IDiag 3: + E= 89.1509505944287 Delta-E= -0.000000029874 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 76 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.42D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D+00-0.385D+00 0.200D-01 0.564D-01-0.436D-01-0.217D+00 + Coeff-Com: 0.224D+00-0.661D-01 0.334D+00-0.173D+00-0.949D-01-0.205D-01 + Coeff-Com: -0.243D+00-0.107D+00 0.156D+00 0.568D+00-0.307D+00-0.879D-01 + Coeff-Com: 0.850D-01 0.944D+00 + Coeff: 0.357D+00-0.385D+00 0.200D-01 0.564D-01-0.436D-01-0.217D+00 + Coeff: 0.224D+00-0.661D-01 0.334D+00-0.173D+00-0.949D-01-0.205D-01 + Coeff: -0.243D+00-0.107D+00 0.156D+00 0.568D+00-0.307D+00-0.879D-01 + Coeff: 0.850D-01 0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.98D-07 MaxDP=4.89D-05 DE=-2.99D-08 OVMax= 8.49D-05 + + Cycle 77 Pass 1 IDiag 3: + E= 89.1509505866261 Delta-E= -0.000000007803 Rises=F Damp=F + DIIS: error= 7.58D-06 at cycle 77 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.54D-06 + ErrMax= 7.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.269D+00-0.298D+00 0.293D-01 0.593D-01-0.657D-01-0.235D+00 + Coeff-Com: 0.256D+00-0.625D-01 0.367D+00-0.208D+00-0.297D-01-0.101D+00 + Coeff-Com: -0.360D+00 0.332D-01 0.481D-01 0.662D+00-0.318D+00-0.776D-01 + Coeff-Com: 0.136D+01-0.331D+00 + Coeff: 0.269D+00-0.298D+00 0.293D-01 0.593D-01-0.657D-01-0.235D+00 + Coeff: 0.256D+00-0.625D-01 0.367D+00-0.208D+00-0.297D-01-0.101D+00 + Coeff: -0.360D+00 0.332D-01 0.481D-01 0.662D+00-0.318D+00-0.776D-01 + Coeff: 0.136D+01-0.331D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=1.17D-05 DE=-7.80D-09 OVMax= 1.89D-05 + + Cycle 78 Pass 1 IDiag 3: + E= 89.1509505938729 Delta-E= 0.000000007247 Rises=F Damp=F + DIIS: error= 7.54D-06 at cycle 78 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.54D-06 + ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D+00-0.374D+00 0.165D-01 0.127D+00-0.109D+00-0.246D+00 + Coeff-Com: 0.264D+00-0.580D-01 0.363D+00-0.258D+00 0.263D+00-0.101D+01 + Coeff-Com: 0.842D+00-0.790D+00 0.183D+00 0.777D+00-0.653D-01-0.265D+00 + Coeff-Com: -0.958D+00 0.197D+01 + Coeff: 0.331D+00-0.374D+00 0.165D-01 0.127D+00-0.109D+00-0.246D+00 + Coeff: 0.264D+00-0.580D-01 0.363D+00-0.258D+00 0.263D+00-0.101D+01 + Coeff: 0.842D+00-0.790D+00 0.183D+00 0.777D+00-0.653D-01-0.265D+00 + Coeff: -0.958D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.66D-07 MaxDP=4.10D-05 DE= 7.25D-09 OVMax= 7.15D-05 + + Cycle 79 Pass 1 IDiag 3: + E= 89.1509505925605 Delta-E= -0.000000001312 Rises=F Damp=F + DIIS: error= 7.59D-06 at cycle 79 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.54D-06 + ErrMax= 7.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 1.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.148D+00 0.139D+00 0.166D-02 0.107D+00-0.160D+00-0.339D+00 + Coeff-Com: 0.386D+00-0.635D-01 0.699D+00-0.487D+00-0.246D+00-0.206D+01 + Coeff-Com: 0.167D+01-0.496D+00 0.502D+00 0.761D+00-0.118D+00-0.161D+00 + Coeff-Com: 0.406D+01-0.305D+01 + Coeff: -0.148D+00 0.139D+00 0.166D-02 0.107D+00-0.160D+00-0.339D+00 + Coeff: 0.386D+00-0.635D-01 0.699D+00-0.487D+00-0.246D+00-0.206D+01 + Coeff: 0.167D+01-0.496D+00 0.502D+00 0.761D+00-0.118D+00-0.161D+00 + Coeff: 0.406D+01-0.305D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=8.82D-05 DE=-1.31D-09 OVMax= 1.52D-04 + + Cycle 80 Pass 1 IDiag 3: + E= 89.1509506216416 Delta-E= 0.000000029081 Rises=F Damp=F + DIIS: error= 7.41D-06 at cycle 80 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.41D-06 + ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-09 BMatP= 1.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.533D+00-0.619D+00 0.444D-01 0.187D+00-0.237D+00-0.126D+00 + Coeff-Com: 0.185D+00-0.314D-01 0.480D+00-0.231D+00 0.414D+00-0.131D+01 + Coeff-Com: 0.488D+00-0.516D+00 0.439D+00 0.678D+00-0.329D+00-0.547D-01 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff: 0.533D+00-0.619D+00 0.444D-01 0.187D+00-0.237D+00-0.126D+00 + Coeff: 0.185D+00-0.314D-01 0.480D+00-0.231D+00 0.414D+00-0.131D+01 + Coeff: 0.488D+00-0.516D+00 0.439D+00 0.678D+00-0.329D+00-0.547D-01 + Coeff: -0.106D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.61D-07 MaxDP=3.86D-05 DE= 2.91D-08 OVMax= 7.06D-05 + + Cycle 81 Pass 1 IDiag 3: + E= 89.1509506431084 Delta-E= 0.000000021467 Rises=F Damp=F + DIIS: error= 7.43D-06 at cycle 81 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.41D-06 + ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-09 BMatP= 9.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D+00 0.450D+00-0.699D-01 0.113D+00-0.556D-01-0.360D+00 + Coeff-Com: 0.403D+00-0.128D+00 0.384D+00-0.210D+00-0.362D-01-0.702D+00 + Coeff-Com: 0.100D+00 0.191D+00 0.179D+00 0.456D+00-0.195D+00-0.121D+00 + Coeff-Com: -0.133D+01 0.234D+01 + Coeff: -0.410D+00 0.450D+00-0.699D-01 0.113D+00-0.556D-01-0.360D+00 + Coeff: 0.403D+00-0.128D+00 0.384D+00-0.210D+00-0.362D-01-0.702D+00 + Coeff: 0.100D+00 0.191D+00 0.179D+00 0.456D+00-0.195D+00-0.121D+00 + Coeff: -0.133D+01 0.234D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.47D-07 MaxDP=4.67D-05 DE= 2.15D-08 OVMax= 4.32D-05 + + Cycle 82 Pass 1 IDiag 3: + E= 89.1509506615885 Delta-E= 0.000000018480 Rises=F Damp=F + DIIS: error= 7.38D-06 at cycle 82 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.38D-06 + ErrMax= 7.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 9.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D+00-0.865D+00 0.502D-01 0.317D-01-0.501D-01-0.132D+00 + Coeff-Com: 0.129D+00-0.429D-01 0.403D+00-0.209D+00-0.190D+00-0.137D+00 + Coeff-Com: 0.345D+00-0.722D+00 0.483D+00 0.480D+00-0.288D+00-0.104D+00 + Coeff-Com: -0.254D+00 0.127D+01 + Coeff: 0.802D+00-0.865D+00 0.502D-01 0.317D-01-0.501D-01-0.132D+00 + Coeff: 0.129D+00-0.429D-01 0.403D+00-0.209D+00-0.190D+00-0.137D+00 + Coeff: 0.345D+00-0.722D+00 0.483D+00 0.480D+00-0.288D+00-0.104D+00 + Coeff: -0.254D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.82D-07 MaxDP=4.05D-05 DE= 1.85D-08 OVMax= 6.47D-05 + + Cycle 83 Pass 1 IDiag 3: + E= 89.1509506469656 Delta-E= -0.000000014623 Rises=F Damp=F + DIIS: error= 7.51D-06 at cycle 83 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.38D-06 + ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-09 BMatP= 9.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.900D+00-0.973D+00 0.559D-01 0.388D-01-0.646D-01-0.119D+00 + Coeff-Com: 0.117D+00-0.381D-01 0.435D+00-0.219D+00-0.170D+00-0.209D+00 + Coeff-Com: 0.398D+00-0.769D+00 0.492D+00 0.529D+00-0.312D+00-0.116D+00 + Coeff-Com: 0.142D+01-0.401D+00 + Coeff: 0.900D+00-0.973D+00 0.559D-01 0.388D-01-0.646D-01-0.119D+00 + Coeff: 0.117D+00-0.381D-01 0.435D+00-0.219D+00-0.170D+00-0.209D+00 + Coeff: 0.398D+00-0.769D+00 0.492D+00 0.529D+00-0.312D+00-0.116D+00 + Coeff: 0.142D+01-0.401D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.69D-07 MaxDP=1.32D-05 DE=-1.46D-08 OVMax= 2.04D-05 + + Cycle 84 Pass 1 IDiag 3: + E= 89.1509506532557 Delta-E= 0.000000006290 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 84 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 9.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.111D+00 0.104D+00-0.207D-01 0.140D+00-0.127D+00-0.228D+00 + Coeff-Com: 0.292D+00-0.851D-01 0.264D+00-0.145D+00 0.457D+00-0.994D+00 + Coeff-Com: 0.336D+00-0.476D+00 0.236D+00 0.644D+00-0.125D+00-0.162D+00 + Coeff-Com: -0.852D+00 0.185D+01 + Coeff: -0.111D+00 0.104D+00-0.207D-01 0.140D+00-0.127D+00-0.228D+00 + Coeff: 0.292D+00-0.851D-01 0.264D+00-0.145D+00 0.457D+00-0.994D+00 + Coeff: 0.336D+00-0.476D+00 0.236D+00 0.644D+00-0.125D+00-0.162D+00 + Coeff: -0.852D+00 0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.00D-07 MaxDP=3.91D-05 DE= 6.29D-09 OVMax= 7.14D-05 + + Cycle 85 Pass 1 IDiag 3: + E= 89.1509506454431 Delta-E= -0.000000007813 Rises=F Damp=F + DIIS: error= 7.48D-06 at cycle 85 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.48D-06 + ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-09 BMatP= 9.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D+00 0.875D+00-0.744D-01 0.171D+00-0.145D+00-0.353D+00 + Coeff-Com: 0.457D+00-0.135D+00 0.298D+00-0.163D+00 0.409D+00-0.140D+01 + Coeff-Com: 0.448D+00-0.222D+00 0.329D+00 0.542D+00-0.164D+00-0.316D-01 + Coeff-Com: 0.272D+01-0.173D+01 + Coeff: -0.826D+00 0.875D+00-0.744D-01 0.171D+00-0.145D+00-0.353D+00 + Coeff: 0.457D+00-0.135D+00 0.298D+00-0.163D+00 0.409D+00-0.140D+01 + Coeff: 0.448D+00-0.222D+00 0.329D+00 0.542D+00-0.164D+00-0.316D-01 + Coeff: 0.272D+01-0.173D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.26D-07 MaxDP=5.02D-05 DE=-7.81D-09 OVMax= 9.17D-05 + + Cycle 86 Pass 1 IDiag 3: + E= 89.1509506580442 Delta-E= 0.000000012601 Rises=F Damp=F + DIIS: error= 7.39D-06 at cycle 86 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.39D-06 + ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-09 BMatP= 9.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D+00-0.592D+00 0.111D+00 0.110D+00-0.260D+00-0.334D-01 + Coeff-Com: 0.914D-01 0.112D-01 0.650D+00-0.380D+00 0.303D-01-0.148D+01 + Coeff-Com: 0.536D+00-0.485D-01 0.323D+00 0.797D+00-0.269D+00-0.860D-01 + Coeff-Com: -0.211D+01 0.312D+01 + Coeff: 0.481D+00-0.592D+00 0.111D+00 0.110D+00-0.260D+00-0.334D-01 + Coeff: 0.914D-01 0.112D-01 0.650D+00-0.380D+00 0.303D-01-0.148D+01 + Coeff: 0.536D+00-0.485D-01 0.323D+00 0.797D+00-0.269D+00-0.860D-01 + Coeff: -0.211D+01 0.312D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.54D-07 MaxDP=6.78D-05 DE= 1.26D-08 OVMax= 8.24D-05 + + Cycle 87 Pass 1 IDiag 3: + E= 89.1509506917491 Delta-E= 0.000000033705 Rises=F Damp=F + DIIS: error= 7.45D-06 at cycle 87 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.39D-06 + ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 9.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D+00 0.189D+00-0.815D-01 0.209D+00-0.650D-01-0.284D+00 + Coeff-Com: 0.296D+00-0.146D+00 0.992D-01 0.885D-01 0.708D+00-0.590D+00 + Coeff-Com: 0.212D+00-0.106D+01 0.427D+00 0.557D+00-0.295D+00-0.989D-01 + Coeff-Com: -0.417D+00 0.143D+01 + Coeff: -0.175D+00 0.189D+00-0.815D-01 0.209D+00-0.650D-01-0.284D+00 + Coeff: 0.296D+00-0.146D+00 0.992D-01 0.885D-01 0.708D+00-0.590D+00 + Coeff: 0.212D+00-0.106D+01 0.427D+00 0.557D+00-0.295D+00-0.989D-01 + Coeff: -0.417D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-07 MaxDP=2.30D-05 DE= 3.37D-08 OVMax= 3.50D-05 + + Cycle 88 Pass 1 IDiag 3: + E= 89.1509506839584 Delta-E= -0.000000007791 Rises=F Damp=F + DIIS: error= 7.42D-06 at cycle 88 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.42D-06 + ErrMax= 7.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 9.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.305D+00-0.346D+00 0.273D-01 0.827D-01-0.883D-01-0.174D+00 + Coeff-Com: 0.200D+00-0.613D-01 0.326D+00-0.170D+00 0.126D+00-0.508D+00 + Coeff-Com: 0.139D+00-0.359D+00 0.301D+00 0.588D+00-0.217D+00-0.193D+00 + Coeff-Com: 0.251D+00 0.770D+00 + Coeff: 0.305D+00-0.346D+00 0.273D-01 0.827D-01-0.883D-01-0.174D+00 + Coeff: 0.200D+00-0.613D-01 0.326D+00-0.170D+00 0.126D+00-0.508D+00 + Coeff: 0.139D+00-0.359D+00 0.301D+00 0.588D+00-0.217D+00-0.193D+00 + Coeff: 0.251D+00 0.770D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.36D-07 MaxDP=4.16D-05 DE=-7.79D-09 OVMax= 7.14D-05 + + Cycle 89 Pass 1 IDiag 3: + E= 89.1509506775683 Delta-E= -0.000000006390 Rises=F Damp=F + DIIS: error= 7.46D-06 at cycle 89 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.42D-06 + ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-09 BMatP= 9.37D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.718D+00-0.835D+00 0.159D+00 0.858D-02-0.204D+00-0.539D-01 + Coeff-Com: 0.136D+00 0.523D-02 0.589D+00-0.401D+00 0.934D-01-0.105D+01 + Coeff-Com: -0.676D-01 0.386D+00 0.120D+00 0.829D+00-0.183D+00-0.286D+00 + Coeff-Com: 0.310D+01-0.206D+01 + Coeff: 0.718D+00-0.835D+00 0.159D+00 0.858D-02-0.204D+00-0.539D-01 + Coeff: 0.136D+00 0.523D-02 0.589D+00-0.401D+00 0.934D-01-0.105D+01 + Coeff: -0.676D-01 0.386D+00 0.120D+00 0.829D+00-0.183D+00-0.286D+00 + Coeff: 0.310D+01-0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.70D-07 MaxDP=7.62D-05 DE=-6.39D-09 OVMax= 1.04D-04 + + Cycle 90 Pass 1 IDiag 3: + E= 89.1509507192759 Delta-E= 0.000000041708 Rises=F Damp=F + DIIS: error= 7.40D-06 at cycle 90 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.40D-06 + ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-09 BMatP= 9.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.321D+00 0.348D+00-0.756D-01 0.147D+00-0.117D-01-0.302D+00 + Coeff-Com: 0.262D+00-0.114D+00 0.258D+00-0.258D-01-0.230D-01-0.537D-01 + Coeff-Com: 0.489D+00-0.115D+01 0.617D+00 0.355D+00-0.380D+00-0.261D-01 + Coeff-Com: -0.913D+00 0.192D+01 + Coeff: -0.321D+00 0.348D+00-0.756D-01 0.147D+00-0.117D-01-0.302D+00 + Coeff: 0.262D+00-0.114D+00 0.258D+00-0.258D-01-0.230D-01-0.537D-01 + Coeff: 0.489D+00-0.115D+01 0.617D+00 0.355D+00-0.380D+00-0.261D-01 + Coeff: -0.913D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=2.34D-05 DE= 4.17D-08 OVMax= 4.33D-05 + + Cycle 91 Pass 1 IDiag 1: + E= 89.1509507267119 Delta-E= 0.000000007436 Rises=F Damp=F + DIIS: error= 7.33D-06 at cycle 91 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.33D-06 + ErrMax= 7.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-09 BMatP= 9.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.585D+00-0.668D+00 0.118D+00 0.832D-03-0.147D+00-0.617D-01 + Coeff-Com: 0.132D+00-0.376D-02 0.415D+00-0.290D+00 0.825D-01-0.754D+00 + Coeff-Com: -0.249D+00 0.388D+00 0.151D+00 0.698D+00-0.172D+00-0.258D+00 + Coeff-Com: -0.777D+00 0.181D+01 + Coeff: 0.585D+00-0.668D+00 0.118D+00 0.832D-03-0.147D+00-0.617D-01 + Coeff: 0.132D+00-0.376D-02 0.415D+00-0.290D+00 0.825D-01-0.754D+00 + Coeff: -0.249D+00 0.388D+00 0.151D+00 0.698D+00-0.172D+00-0.258D+00 + Coeff: -0.777D+00 0.181D+01 + RMSDP=1.00D-06 MaxDP=6.83D-05 DE= 7.44D-09 OVMax= 4.33D-05 + + Cycle 92 Pass 1 IDiag 3: + E= 89.1509507437022 Delta-E= 0.000000016990 Rises=F Damp=F + DIIS: error= 7.30D-06 at cycle 92 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.30D-06 + ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 9.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.909D-01 0.849D-01-0.281D-01 0.130D+00-0.872D-01-0.244D+00 + Coeff-Com: 0.280D+00-0.754D-01 0.288D+00-0.148D+00-0.524D-02-0.583D+00 + Coeff-Com: 0.599D+00-0.744D+00 0.425D+00 0.513D+00-0.154D+00-0.172D+00 + Coeff-Com: 0.111D+00 0.902D+00 + Coeff: -0.909D-01 0.849D-01-0.281D-01 0.130D+00-0.872D-01-0.244D+00 + Coeff: 0.280D+00-0.754D-01 0.288D+00-0.148D+00-0.524D-02-0.583D+00 + Coeff: 0.599D+00-0.744D+00 0.425D+00 0.513D+00-0.154D+00-0.172D+00 + Coeff: 0.111D+00 0.902D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.14D-07 MaxDP=4.27D-05 DE= 1.70D-08 OVMax= 7.45D-05 + + Cycle 93 Pass 1 IDiag 3: + E= 89.1509507324054 Delta-E= -0.000000011297 Rises=F Damp=F + DIIS: error= 7.32D-06 at cycle 93 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.30D-06 + ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-09 BMatP= 9.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.709D+00 0.749D+00-0.108D+00 0.232D+00-0.126D+00-0.373D+00 + Coeff-Com: 0.436D+00-0.124D+00 0.324D+00-0.142D+00-0.424D-02-0.105D+01 + Coeff-Com: 0.124D+01-0.121D+01 0.661D+00 0.426D+00-0.135D+00-0.919D-01 + Coeff-Com: 0.241D+01-0.140D+01 + Coeff: -0.709D+00 0.749D+00-0.108D+00 0.232D+00-0.126D+00-0.373D+00 + Coeff: 0.436D+00-0.124D+00 0.324D+00-0.142D+00-0.424D-02-0.105D+01 + Coeff: 0.124D+01-0.121D+01 0.661D+00 0.426D+00-0.135D+00-0.919D-01 + Coeff: 0.241D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.39D-07 MaxDP=4.72D-05 DE=-1.13D-08 OVMax= 7.86D-05 + + Cycle 94 Pass 1 IDiag 3: + E= 89.1509507578749 Delta-E= 0.000000025469 Rises=F Damp=F + DIIS: error= 7.22D-06 at cycle 94 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.22D-06 + ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 9.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01-0.113D+01 0.105D+00 0.141D+00-0.139D+00-0.584D-01 + Coeff-Com: 0.213D-01 0.460D-02 0.272D+00-0.331D-01 0.587D+00-0.663D+00 + Coeff-Com: -0.240D+00-0.405D+00 0.233D+00 0.778D+00-0.322D+00-0.173D+00 + Coeff-Com: -0.147D+01 0.249D+01 + Coeff: 0.100D+01-0.113D+01 0.105D+00 0.141D+00-0.139D+00-0.584D-01 + Coeff: 0.213D-01 0.460D-02 0.272D+00-0.331D-01 0.587D+00-0.663D+00 + Coeff: -0.240D+00-0.405D+00 0.233D+00 0.778D+00-0.322D+00-0.173D+00 + Coeff: -0.147D+01 0.249D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.60D-07 MaxDP=5.99D-05 DE= 2.55D-08 OVMax= 5.14D-05 + + Cycle 95 Pass 1 IDiag 3: + E= 89.1509507850242 Delta-E= 0.000000027149 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 95 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.22D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-09 BMatP= 8.93D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D+00 0.179D+00-0.570D-01 0.134D+00-0.237D-01-0.284D+00 + Coeff-Com: 0.278D+00-0.967D-01 0.190D+00-0.328D-01 0.245D-01-0.441D-01 + Coeff-Com: 0.741D-01-0.631D+00 0.333D+00 0.499D+00-0.255D+00-0.139D+00 + Coeff-Com: -0.109D+00 0.112D+01 + Coeff: -0.164D+00 0.179D+00-0.570D-01 0.134D+00-0.237D-01-0.284D+00 + Coeff: 0.278D+00-0.967D-01 0.190D+00-0.328D-01 0.245D-01-0.441D-01 + Coeff: 0.741D-01-0.631D+00 0.333D+00 0.499D+00-0.255D+00-0.139D+00 + Coeff: -0.109D+00 0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.37D-07 MaxDP=3.43D-05 DE= 2.71D-08 OVMax= 5.44D-05 + + Cycle 96 Pass 1 IDiag 3: + E= 89.1509507688670 Delta-E= -0.000000016157 Rises=F Damp=F + DIIS: error= 7.21D-06 at cycle 96 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.21D-06 + ErrMax= 7.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 8.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-01 0.555D-01-0.379D-01 0.118D+00-0.303D-01-0.258D+00 + Coeff-Com: 0.253D+00-0.842D-01 0.213D+00-0.581D-01 0.164D-02-0.723D-01 + Coeff-Com: 0.650D-01-0.565D+00 0.322D+00 0.513D+00-0.246D+00-0.155D+00 + Coeff-Com: 0.896D+00 0.122D+00 + Coeff: -0.523D-01 0.555D-01-0.379D-01 0.118D+00-0.303D-01-0.258D+00 + Coeff: 0.253D+00-0.842D-01 0.213D+00-0.581D-01 0.164D-02-0.723D-01 + Coeff: 0.650D-01-0.565D+00 0.322D+00 0.513D+00-0.246D+00-0.155D+00 + Coeff: 0.896D+00 0.122D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.95D-08 MaxDP=8.09D-06 DE=-1.62D-08 OVMax= 1.33D-05 + + Cycle 97 Pass 1 IDiag 3: + E= 89.1509507660530 Delta-E= -0.000000002814 Rises=F Damp=F + DIIS: error= 7.22D-06 at cycle 97 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.21D-06 + ErrMax= 7.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-09 BMatP= 8.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D+00-0.263D+00 0.251D-01 0.519D-01-0.575D-01-0.177D+00 + Coeff-Com: 0.196D+00-0.447D-01 0.301D+00-0.181D+00-0.136D+00-0.269D+00 + Coeff-Com: 0.138D+00-0.286D+00 0.272D+00 0.558D+00-0.177D+00-0.195D+00 + Coeff-Com: 0.439D+00 0.571D+00 + Coeff: 0.233D+00-0.263D+00 0.251D-01 0.519D-01-0.575D-01-0.177D+00 + Coeff: 0.196D+00-0.447D-01 0.301D+00-0.181D+00-0.136D+00-0.269D+00 + Coeff: 0.138D+00-0.286D+00 0.272D+00 0.558D+00-0.177D+00-0.195D+00 + Coeff: 0.439D+00 0.571D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.61D-07 MaxDP=3.79D-05 DE=-2.81D-09 OVMax= 6.36D-05 + + Cycle 98 Pass 1 IDiag 3: + E= 89.1509507507672 Delta-E= -0.000000015286 Rises=F Damp=F + DIIS: error= 7.27D-06 at cycle 98 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.22D-06 + ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 8.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.616D+00 0.886D-01 0.116D+00-0.185D+00-0.103D+00 + Coeff-Com: 0.140D+00-0.499D-02 0.422D+00-0.221D+00 0.152D+00-0.101D+01 + Coeff-Com: 0.173D+00-0.542D-01 0.151D+00 0.862D+00-0.246D+00-0.195D+00 + Coeff-Com: 0.397D+01-0.296D+01 + Coeff: 0.522D+00-0.616D+00 0.886D-01 0.116D+00-0.185D+00-0.103D+00 + Coeff: 0.140D+00-0.499D-02 0.422D+00-0.221D+00 0.152D+00-0.101D+01 + Coeff: 0.173D+00-0.542D-01 0.151D+00 0.862D+00-0.246D+00-0.195D+00 + Coeff: 0.397D+01-0.296D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.40D-06 MaxDP=9.85D-05 DE=-1.53D-08 OVMax= 1.62D-04 + + Cycle 99 Pass 1 IDiag 3: + E= 89.1509508070221 Delta-E= 0.000000056255 Rises=F Damp=F + DIIS: error= 7.14D-06 at cycle 99 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.14D-06 + ErrMax= 7.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 9.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.497D+00-0.537D+00-0.363D-01 0.208D+00-0.711D-01-0.179D+00 + Coeff-Com: 0.162D+00-0.754D-01 0.278D-01 0.158D+00 0.770D+00-0.785D+00 + Coeff-Com: 0.142D+00-0.892D+00 0.366D+00 0.652D+00-0.275D+00-0.140D+00 + Coeff-Com: -0.330D+00 0.134D+01 + Coeff: 0.497D+00-0.537D+00-0.363D-01 0.208D+00-0.711D-01-0.179D+00 + Coeff: 0.162D+00-0.754D-01 0.278D-01 0.158D+00 0.770D+00-0.785D+00 + Coeff: 0.142D+00-0.892D+00 0.366D+00 0.652D+00-0.275D+00-0.140D+00 + Coeff: -0.330D+00 0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=9.80D-06 DE= 5.63D-08 OVMax= 1.54D-05 + + Cycle 100 Pass 1 IDiag 3: + E= 89.1509508030158 Delta-E= -0.000000004006 Rises=F Damp=F + DIIS: error= 7.12D-06 at cycle 100 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.12D-06 + ErrMax= 7.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 8.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.140D+00 0.337D-01 0.590D-01-0.926D-01-0.175D+00 + Coeff-Com: 0.210D+00-0.309D-01 0.351D+00-0.241D+00-0.141D+00-0.410D+00 + Coeff-Com: 0.177D+00-0.196D+00 0.256D+00 0.624D+00-0.144D+00-0.273D+00 + Coeff-Com: -0.304D+00 0.133D+01 + Coeff: 0.108D+00-0.140D+00 0.337D-01 0.590D-01-0.926D-01-0.175D+00 + Coeff: 0.210D+00-0.309D-01 0.351D+00-0.241D+00-0.141D+00-0.410D+00 + Coeff: 0.177D+00-0.196D+00 0.256D+00 0.624D+00-0.144D+00-0.273D+00 + Coeff: -0.304D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.78D-07 MaxDP=5.14D-05 DE=-4.01D-09 OVMax= 8.83D-05 + + Cycle 101 Pass 1 IDiag 3: + E= 89.1509508027348 Delta-E= -0.000000000281 Rises=F Damp=F + DIIS: error= 7.11D-06 at cycle 101 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.11D-06 + ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-09 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-01-0.568D-01 0.501D-01 0.770D-01-0.167D+00-0.154D+00 + Coeff-Com: 0.235D+00-0.248D-01 0.386D+00-0.270D+00 0.284D+00-0.106D+01 + Coeff-Com: 0.962D-01 0.145D-01 0.225D+00 0.726D+00-0.851D-01-0.332D+00 + Coeff-Com: 0.216D+01-0.112D+01 + Coeff: 0.143D-01-0.568D-01 0.501D-01 0.770D-01-0.167D+00-0.154D+00 + Coeff: 0.235D+00-0.248D-01 0.386D+00-0.270D+00 0.284D+00-0.106D+01 + Coeff: 0.962D-01 0.145D-01 0.225D+00 0.726D+00-0.851D-01-0.332D+00 + Coeff: 0.216D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.77D-07 MaxDP=4.40D-05 DE=-2.81D-10 OVMax= 7.03D-05 + + Cycle 102 Pass 1 IDiag 3: + E= 89.1509508241406 Delta-E= 0.000000021406 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 102 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-09 BMatP= 8.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D+00 0.242D+00-0.166D-01 0.484D-01-0.841D-01-0.194D+00 + Coeff-Com: 0.273D+00-0.676D-01 0.389D+00-0.244D+00-0.518D+00-0.150D-01 + Coeff-Com: 0.231D+00-0.145D+00 0.424D+00 0.286D+00-0.211D+00-0.177D+00 + Coeff-Com: -0.806D+00 0.182D+01 + Coeff: -0.235D+00 0.242D+00-0.166D-01 0.484D-01-0.841D-01-0.194D+00 + Coeff: 0.273D+00-0.676D-01 0.389D+00-0.244D+00-0.518D+00-0.150D-01 + Coeff: 0.231D+00-0.145D+00 0.424D+00 0.286D+00-0.211D+00-0.177D+00 + Coeff: -0.806D+00 0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.03D-07 MaxDP=7.34D-06 DE= 2.14D-08 OVMax= 1.14D-05 + + Cycle 103 Pass 1 IDiag 3: + E= 89.1509508241024 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 103 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-09 BMatP= 8.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D+00-0.247D+00 0.103D-01 0.819D-01-0.642D-01-0.185D+00 + Coeff-Com: 0.209D+00-0.462D-01 0.191D+00-0.130D+00 0.245D+00-0.549D+00 + Coeff-Com: 0.264D+00-0.606D+00 0.286D+00 0.669D+00-0.988D-01-0.267D+00 + Coeff-Com: -0.403D+00 0.142D+01 + Coeff: 0.222D+00-0.247D+00 0.103D-01 0.819D-01-0.642D-01-0.185D+00 + Coeff: 0.209D+00-0.462D-01 0.191D+00-0.130D+00 0.245D+00-0.549D+00 + Coeff: 0.264D+00-0.606D+00 0.286D+00 0.669D+00-0.988D-01-0.267D+00 + Coeff: -0.403D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.78D-07 MaxDP=4.70D-05 DE=-3.82D-11 OVMax= 7.98D-05 + + Cycle 104 Pass 1 IDiag 3: + E= 89.1509508153895 Delta-E= -0.000000008713 Rises=F Damp=F + DIIS: error= 7.06D-06 at cycle 104 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.06D-06 + ErrMax= 7.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-09 BMatP= 8.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.215D+00 0.203D+00 0.736D-02 0.114D+00-0.149D+00-0.199D+00 + Coeff-Com: 0.278D+00-0.530D-01 0.271D+00-0.185D+00 0.348D+00-0.108D+01 + Coeff-Com: 0.464D+00-0.559D+00 0.463D+00 0.605D+00-0.103D+00-0.226D+00 + Coeff-Com: 0.270D+01-0.168D+01 + Coeff: -0.215D+00 0.203D+00 0.736D-02 0.114D+00-0.149D+00-0.199D+00 + Coeff: 0.278D+00-0.530D-01 0.271D+00-0.185D+00 0.348D+00-0.108D+01 + Coeff: 0.464D+00-0.559D+00 0.463D+00 0.605D+00-0.103D+00-0.226D+00 + Coeff: 0.270D+01-0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.30D-07 MaxDP=6.81D-05 DE=-8.71D-09 OVMax= 1.14D-04 + + Cycle 105 Pass 1 IDiag 3: + E= 89.1509508428690 Delta-E= 0.000000027479 Rises=F Damp=F + DIIS: error= 6.99D-06 at cycle 105 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.99D-06 + ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D+00-0.423D+00 0.214D-01 0.160D+00-0.130D+00-0.162D+00 + Coeff-Com: 0.186D+00-0.591D-01 0.271D+00-0.940D-01 0.154D+00-0.617D+00 + Coeff-Com: 0.363D+00-0.583D+00 0.244D+00 0.760D+00-0.253D+00-0.220D+00 + Coeff-Com: -0.783D+00 0.180D+01 + Coeff: 0.365D+00-0.423D+00 0.214D-01 0.160D+00-0.130D+00-0.162D+00 + Coeff: 0.186D+00-0.591D-01 0.271D+00-0.940D-01 0.154D+00-0.617D+00 + Coeff: 0.363D+00-0.583D+00 0.244D+00 0.760D+00-0.253D+00-0.220D+00 + Coeff: -0.783D+00 0.180D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.43D-07 MaxDP=2.17D-05 DE= 2.75D-08 OVMax= 1.84D-05 + + Cycle 106 Pass 1 IDiag 3: + E= 89.1509508528825 Delta-E= 0.000000010014 Rises=F Damp=F + DIIS: error= 7.01D-06 at cycle 106 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.99D-06 + ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D+00 0.175D+00-0.216D-01 0.332D-01-0.206D-01-0.212D+00 + Coeff-Com: 0.246D+00-0.609D-01 0.198D+00-0.125D+00 0.905D-01-0.217D+00 + Coeff-Com: -0.150D-01-0.353D+00 0.415D+00 0.351D+00-0.116D+00-0.226D+00 + Coeff-Com: -0.877D+00 0.189D+01 + Coeff: -0.158D+00 0.175D+00-0.216D-01 0.332D-01-0.206D-01-0.212D+00 + Coeff: 0.246D+00-0.609D-01 0.198D+00-0.125D+00 0.905D-01-0.217D+00 + Coeff: -0.150D-01-0.353D+00 0.415D+00 0.351D+00-0.116D+00-0.226D+00 + Coeff: -0.877D+00 0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.21D-07 MaxDP=3.23D-05 DE= 1.00D-08 OVMax= 5.31D-05 + + Cycle 107 Pass 1 IDiag 3: + E= 89.1509508493009 Delta-E= -0.000000003582 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 107 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.96D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-09 BMatP= 8.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D+00-0.119D+00-0.576D-02 0.683D-01-0.424D-01-0.193D+00 + Coeff-Com: 0.213D+00-0.569D-01 0.217D+00-0.117D+00 0.535D-01-0.247D+00 + Coeff-Com: 0.119D+00-0.462D+00 0.334D+00 0.515D+00-0.160D+00-0.244D+00 + Coeff-Com: 0.988D+00 0.313D-01 + Coeff: 0.108D+00-0.119D+00-0.576D-02 0.683D-01-0.424D-01-0.193D+00 + Coeff: 0.213D+00-0.569D-01 0.217D+00-0.117D+00 0.535D-01-0.247D+00 + Coeff: 0.119D+00-0.462D+00 0.334D+00 0.515D+00-0.160D+00-0.244D+00 + Coeff: 0.988D+00 0.313D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.76D-07 MaxDP=1.39D-05 DE=-3.58D-09 OVMax= 1.57D-05 + + Cycle 108 Pass 1 IDiag 3: + E= 89.1509508418594 Delta-E= -0.000000007441 Rises=F Damp=F + DIIS: error= 6.99D-06 at cycle 108 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.96D-06 + ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-09 BMatP= 8.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.666D+00-0.709D+00 0.130D-01 0.570D-01 0.488D-02-0.133D+00 + Coeff-Com: 0.800D-01-0.250D-01 0.230D+00-0.679D-01-0.310D+00 0.234D+00 + Coeff-Com: 0.433D-01-0.553D+00 0.325D+00 0.559D+00-0.279D+00-0.155D+00 + Coeff-Com: 0.262D+01-0.160D+01 + Coeff: 0.666D+00-0.709D+00 0.130D-01 0.570D-01 0.488D-02-0.133D+00 + Coeff: 0.800D-01-0.250D-01 0.230D+00-0.679D-01-0.310D+00 0.234D+00 + Coeff: 0.433D-01-0.553D+00 0.325D+00 0.559D+00-0.279D+00-0.155D+00 + Coeff: 0.262D+01-0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.59D-07 MaxDP=1.28D-05 DE=-7.44D-09 OVMax= 1.83D-05 + + Cycle 109 Pass 1 IDiag 3: + E= 89.1509508411064 Delta-E= -0.000000000753 Rises=F Damp=F + DIIS: error= 7.00D-06 at cycle 109 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.99D-06 + ErrMax= 7.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 8.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.713D-02 0.178D-01-0.359D-01 0.815D-01-0.330D-02-0.245D+00 + Coeff-Com: 0.248D+00-0.675D-01 0.102D+00-0.752D-01 0.307D+00-0.455D+00 + Coeff-Com: 0.309D+00-0.750D+00 0.356D+00 0.515D+00-0.880D-01-0.217D+00 + Coeff-Com: -0.150D+01 0.250D+01 + Coeff: -0.713D-02 0.178D-01-0.359D-01 0.815D-01-0.330D-02-0.245D+00 + Coeff: 0.248D+00-0.675D-01 0.102D+00-0.752D-01 0.307D+00-0.455D+00 + Coeff: 0.309D+00-0.750D+00 0.356D+00 0.515D+00-0.880D-01-0.217D+00 + Coeff: -0.150D+01 0.250D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.11D-05 DE=-7.53D-10 OVMax= 7.82D-05 + + Cycle 110 Pass 1 IDiag 3: + E= 89.1509508249746 Delta-E= -0.000000016132 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 110 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.96D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.680D-01-0.692D-01-0.196D-01 0.733D-01-0.227D-01-0.221D+00 + Coeff-Com: 0.229D+00-0.570D-01 0.185D+00-0.127D+00 0.672D-01-0.285D+00 + Coeff-Com: 0.280D+00-0.625D+00 0.344D+00 0.518D+00-0.110D+00-0.239D+00 + Coeff-Com: 0.123D+01-0.214D+00 + Coeff: 0.680D-01-0.692D-01-0.196D-01 0.733D-01-0.227D-01-0.221D+00 + Coeff: 0.229D+00-0.570D-01 0.185D+00-0.127D+00 0.672D-01-0.285D+00 + Coeff: 0.280D+00-0.625D+00 0.344D+00 0.518D+00-0.110D+00-0.239D+00 + Coeff: 0.123D+01-0.214D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=2.26D-05 DE=-1.61D-08 OVMax= 3.05D-05 + + Cycle 111 Pass 1 IDiag 3: + E= 89.1509508289264 Delta-E= 0.000000003952 Rises=F Damp=F + DIIS: error= 6.98D-06 at cycle 111 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.96D-06 + ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.474D+00-0.505D+00 0.386D-01-0.226D-01 0.279D-01-0.169D+00 + Coeff-Com: 0.155D+00-0.413D-01 0.258D+00-0.201D+00-0.241D+00 0.918D-01 + Coeff-Com: 0.371D-01-0.319D+00 0.223D+00 0.583D+00-0.151D+00-0.252D+00 + Coeff-Com: 0.134D+01-0.332D+00 + Coeff: 0.474D+00-0.505D+00 0.386D-01-0.226D-01 0.279D-01-0.169D+00 + Coeff: 0.155D+00-0.413D-01 0.258D+00-0.201D+00-0.241D+00 0.918D-01 + Coeff: 0.371D-01-0.319D+00 0.223D+00 0.583D+00-0.151D+00-0.252D+00 + Coeff: 0.134D+01-0.332D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.31D-07 MaxDP=6.28D-05 DE= 3.95D-09 OVMax= 9.11D-05 + + Cycle 112 Pass 1 IDiag 3: + E= 89.1509508027875 Delta-E= -0.000000026139 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 112 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.98D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-09 BMatP= 8.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.408D+00-0.446D+00 0.233D-01 0.505D-01-0.330D-01-0.175D+00 + Coeff-Com: 0.166D+00-0.283D-01 0.289D+00-0.200D+00-0.110D+00-0.180D+00 + Coeff-Com: 0.180D+00-0.385D+00 0.191D+00 0.633D+00-0.141D+00-0.250D+00 + Coeff-Com: 0.159D+01-0.585D+00 + Coeff: 0.408D+00-0.446D+00 0.233D-01 0.505D-01-0.330D-01-0.175D+00 + Coeff: 0.166D+00-0.283D-01 0.289D+00-0.200D+00-0.110D+00-0.180D+00 + Coeff: 0.180D+00-0.385D+00 0.191D+00 0.633D+00-0.141D+00-0.250D+00 + Coeff: 0.159D+01-0.585D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.42D-07 MaxDP=6.28D-05 DE=-2.61D-08 OVMax= 8.44D-05 + + Cycle 113 Pass 1 IDiag 3: + E= 89.1509508243280 Delta-E= 0.000000021540 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 113 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.05D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 8.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D+00-0.110D+00-0.618D-02 0.338D-01-0.525D-02-0.211D+00 + Coeff-Com: 0.224D+00-0.536D-01 0.207D+00-0.173D+00-0.958D-01-0.663D-01 + Coeff-Com: 0.207D+00-0.509D+00 0.286D+00 0.477D+00-0.729D-01-0.245D+00 + Coeff-Com: 0.184D+00 0.820D+00 + Coeff: 0.109D+00-0.110D+00-0.618D-02 0.338D-01-0.525D-02-0.211D+00 + Coeff: 0.224D+00-0.536D-01 0.207D+00-0.173D+00-0.958D-01-0.663D-01 + Coeff: 0.207D+00-0.509D+00 0.286D+00 0.477D+00-0.729D-01-0.245D+00 + Coeff: 0.184D+00 0.820D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.09D-07 MaxDP=5.05D-05 DE= 2.15D-08 OVMax= 7.58D-05 + + Cycle 114 Pass 1 IDiag 3: + E= 89.1509507973606 Delta-E= -0.000000026967 Rises=F Damp=F + DIIS: error= 7.08D-06 at cycle 114 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.05D-06 + ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-09 BMatP= 8.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.153D-01 0.214D-01-0.382D-01 0.984D-01-0.275D-01-0.244D+00 + Coeff-Com: 0.259D+00-0.746D-01 0.172D+00-0.889D-01 0.130D+00-0.184D+00 + Coeff-Com: 0.130D+00-0.635D+00 0.359D+00 0.437D+00-0.111D+00-0.187D+00 + Coeff-Com: 0.219D+01-0.119D+01 + Coeff: -0.153D-01 0.214D-01-0.382D-01 0.984D-01-0.275D-01-0.244D+00 + Coeff: 0.259D+00-0.746D-01 0.172D+00-0.889D-01 0.130D+00-0.184D+00 + Coeff: 0.130D+00-0.635D+00 0.359D+00 0.437D+00-0.111D+00-0.187D+00 + Coeff: 0.219D+01-0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.69D-07 MaxDP=6.79D-05 DE=-2.70D-08 OVMax= 1.05D-04 + + Cycle 115 Pass 1 IDiag 3: + E= 89.1509508278941 Delta-E= 0.000000030534 Rises=F Damp=F + DIIS: error= 7.02D-06 at cycle 115 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 7.02D-06 + ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 8.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.404D+00-0.452D+00 0.210D-01 0.108D+00-0.970D-01-0.139D+00 + Coeff-Com: 0.152D+00-0.102D-01 0.231D+00-0.145D+00 0.209D+00-0.493D+00 + Coeff-Com: 0.936D-01-0.374D+00 0.159D+00 0.666D+00-0.876D-01-0.256D+00 + Coeff-Com: -0.694D+00 0.170D+01 + Coeff: 0.404D+00-0.452D+00 0.210D-01 0.108D+00-0.970D-01-0.139D+00 + Coeff: 0.152D+00-0.102D-01 0.231D+00-0.145D+00 0.209D+00-0.493D+00 + Coeff: 0.936D-01-0.374D+00 0.159D+00 0.666D+00-0.876D-01-0.256D+00 + Coeff: -0.694D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=2.34D-05 DE= 3.05D-08 OVMax= 2.11D-05 + + Cycle 116 Pass 1 IDiag 3: + E= 89.1509508366462 Delta-E= 0.000000008752 Rises=F Damp=F + DIIS: error= 7.02D-06 at cycle 116 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.02D-06 + ErrMax= 7.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-09 BMatP= 8.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D+00-0.197D+00-0.277D-02 0.462D-01-0.226D-01-0.176D+00 + Coeff-Com: 0.193D+00-0.493D-01 0.208D+00-0.155D+00-0.943D-01-0.122D+00 + Coeff-Com: 0.306D+00-0.572D+00 0.263D+00 0.540D+00-0.746D-01-0.291D+00 + Coeff-Com: 0.548D-01 0.960D+00 + Coeff: 0.185D+00-0.197D+00-0.277D-02 0.462D-01-0.226D-01-0.176D+00 + Coeff: 0.193D+00-0.493D-01 0.208D+00-0.155D+00-0.943D-01-0.122D+00 + Coeff: 0.306D+00-0.572D+00 0.263D+00 0.540D+00-0.746D-01-0.291D+00 + Coeff: 0.548D-01 0.960D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.75D-07 MaxDP=3.94D-05 DE= 8.75D-09 OVMax= 6.41D-05 + + Cycle 117 Pass 1 IDiag 3: + E= 89.1509508209792 Delta-E= -0.000000015667 Rises=F Damp=F + DIIS: error= 7.05D-06 at cycle 117 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 7.02D-06 + ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-09 BMatP= 8.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.648D-01 0.589D-01-0.311D-01 0.123D+00-0.923D-01-0.167D+00 + Coeff-Com: 0.215D+00-0.656D-01 0.210D+00-0.977D-01 0.639D-01-0.537D+00 + Coeff-Com: 0.567D+00-0.733D+00 0.337D+00 0.561D+00-0.963D-01-0.269D+00 + Coeff-Com: 0.309D+01-0.207D+01 + Coeff: -0.648D-01 0.589D-01-0.311D-01 0.123D+00-0.923D-01-0.167D+00 + Coeff: 0.215D+00-0.656D-01 0.210D+00-0.977D-01 0.639D-01-0.537D+00 + Coeff: 0.567D+00-0.733D+00 0.337D+00 0.561D+00-0.963D-01-0.269D+00 + Coeff: 0.309D+01-0.207D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=7.51D-05 DE=-1.57D-08 OVMax= 1.20D-04 + + Cycle 118 Pass 1 IDiag 3: + E= 89.1509508611771 Delta-E= 0.000000040198 Rises=F Damp=F + DIIS: error= 6.94D-06 at cycle 118 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.94D-06 + ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-09 BMatP= 8.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.758D+00-0.827D+00 0.142D-01 0.156D+00-0.816D-01-0.703D-01 + Coeff-Com: 0.502D-01-0.179D-01 0.648D-01 0.520D-01 0.431D+00-0.373D+00 + Coeff-Com: 0.661D-01-0.700D+00 0.218D+00 0.680D+00-0.180D+00-0.258D+00 + Coeff-Com: -0.562D+00 0.158D+01 + Coeff: 0.758D+00-0.827D+00 0.142D-01 0.156D+00-0.816D-01-0.703D-01 + Coeff: 0.502D-01-0.179D-01 0.648D-01 0.520D-01 0.431D+00-0.373D+00 + Coeff: 0.661D-01-0.700D+00 0.218D+00 0.680D+00-0.180D+00-0.258D+00 + Coeff: -0.562D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.66D-07 MaxDP=1.46D-05 DE= 4.02D-08 OVMax= 1.24D-05 + + Cycle 119 Pass 1 IDiag 3: + E= 89.1509508674799 Delta-E= 0.000000006303 Rises=F Damp=F + DIIS: error= 6.94D-06 at cycle 119 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.94D-06 + ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-09 BMatP= 8.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D+00 0.198D+00-0.187D-01 0.248D-01-0.531D-02-0.259D+00 + Coeff-Com: 0.291D+00-0.739D-01 0.261D+00-0.222D+00-0.151D+00-0.656D-01 + Coeff-Com: 0.135D+00-0.360D+00 0.306D+00 0.469D+00-0.102D+00-0.267D+00 + Coeff-Com: -0.691D+00 0.171D+01 + Coeff: -0.180D+00 0.198D+00-0.187D-01 0.248D-01-0.531D-02-0.259D+00 + Coeff: 0.291D+00-0.739D-01 0.261D+00-0.222D+00-0.151D+00-0.656D-01 + Coeff: 0.135D+00-0.360D+00 0.306D+00 0.469D+00-0.102D+00-0.267D+00 + Coeff: -0.691D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.09D-07 MaxDP=3.93D-05 DE= 6.30D-09 OVMax= 6.44D-05 + + Cycle 120 Pass 1 IDiag 3: + E= 89.1509508628142 Delta-E= -0.000000004666 Rises=F Damp=F + DIIS: error= 6.90D-06 at cycle 120 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.90D-06 + ErrMax= 6.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-09 BMatP= 8.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.880D-01 0.919D-01-0.196D-01 0.726D-01-0.507D-01-0.221D+00 + Coeff-Com: 0.266D+00-0.642D-01 0.210D+00-0.163D+00 0.991D-01-0.342D+00 + Coeff-Com: 0.184D+00-0.433D+00 0.288D+00 0.529D+00-0.882D-01-0.298D+00 + Coeff-Com: 0.167D+01-0.644D+00 + Coeff: -0.880D-01 0.919D-01-0.196D-01 0.726D-01-0.507D-01-0.221D+00 + Coeff: 0.266D+00-0.642D-01 0.210D+00-0.163D+00 0.991D-01-0.342D+00 + Coeff: 0.184D+00-0.433D+00 0.288D+00 0.529D+00-0.882D-01-0.298D+00 + Coeff: 0.167D+01-0.644D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=1.77D-05 DE=-4.67D-09 OVMax= 2.63D-05 + + Cycle 121 Pass 1 IDiag 1: + E= 89.1509508675326 Delta-E= 0.000000004718 Rises=F Damp=F + DIIS: error= 6.89D-06 at cycle 121 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.89D-06 + ErrMax= 6.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-09 BMatP= 8.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.280D+00-0.303D+00 0.168D-01 0.286D-01-0.205D-01-0.177D+00 + Coeff-Com: 0.187D+00-0.415D-01 0.269D+00-0.203D+00-0.237D+00 0.615D-02 + Coeff-Com: 0.221D+00-0.471D+00 0.289D+00 0.518D+00-0.137D+00-0.238D+00 + Coeff-Com: -0.101D+00 0.111D+01 + Coeff: 0.280D+00-0.303D+00 0.168D-01 0.286D-01-0.205D-01-0.177D+00 + Coeff: 0.187D+00-0.415D-01 0.269D+00-0.203D+00-0.237D+00 0.615D-02 + Coeff: 0.221D+00-0.471D+00 0.289D+00 0.518D+00-0.137D+00-0.238D+00 + Coeff: -0.101D+00 0.111D+01 + RMSDP=4.60D-07 MaxDP=3.63D-05 DE= 4.72D-09 OVMax= 2.63D-05 + + Cycle 122 Pass 1 IDiag 3: + E= 89.1509508509471 Delta-E= -0.000000016586 Rises=F Damp=F + DIIS: error= 6.96D-06 at cycle 122 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.89D-06 + ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-09 BMatP= 8.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.513D+00-0.559D+00 0.445D-01 0.200D-03-0.196D-01-0.150D+00 + Coeff-Com: 0.144D+00-0.250D-01 0.400D+00-0.290D+00-0.547D+00 0.224D+00 + Coeff-Com: 0.201D+00-0.333D+00 0.331D+00 0.471D+00-0.213D+00-0.209D+00 + Coeff-Com: 0.268D+01-0.167D+01 + Coeff: 0.513D+00-0.559D+00 0.445D-01 0.200D-03-0.196D-01-0.150D+00 + Coeff: 0.144D+00-0.250D-01 0.400D+00-0.290D+00-0.547D+00 0.224D+00 + Coeff: 0.201D+00-0.333D+00 0.331D+00 0.471D+00-0.213D+00-0.209D+00 + Coeff: 0.268D+01-0.167D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.55D-07 MaxDP=5.97D-05 DE=-1.66D-08 OVMax= 1.01D-04 + + Cycle 123 Pass 1 IDiag 3: + E= 89.1509508778963 Delta-E= 0.000000026949 Rises=F Damp=F + DIIS: error= 6.91D-06 at cycle 123 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.91D-06 + ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 8.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.835D-01 0.826D-01-0.437D-01 0.166D+00-0.102D+00-0.196D+00 + Coeff-Com: 0.245D+00-0.701D-01 0.101D+00 0.374D-02 0.334D+00-0.772D+00 + Coeff-Com: 0.456D+00-0.717D+00 0.299D+00 0.583D+00-0.157D+00-0.134D+00 + Coeff-Com: -0.966D+00 0.197D+01 + Coeff: -0.835D-01 0.826D-01-0.437D-01 0.166D+00-0.102D+00-0.196D+00 + Coeff: 0.245D+00-0.701D-01 0.101D+00 0.374D-02 0.334D+00-0.772D+00 + Coeff: 0.456D+00-0.717D+00 0.299D+00 0.583D+00-0.157D+00-0.134D+00 + Coeff: -0.966D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=2.13D-05 DE= 2.69D-08 OVMax= 1.92D-05 + + Cycle 124 Pass 1 IDiag 3: + E= 89.1509508886256 Delta-E= 0.000000010729 Rises=F Damp=F + DIIS: error= 6.84D-06 at cycle 124 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.84D-06 + ErrMax= 6.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-09 BMatP= 8.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.515D+00-0.581D+00 0.739D-01 0.944D-02-0.604D-01-0.106D+00 + Coeff-Com: 0.108D+00-0.615D-02 0.398D+00-0.272D+00-0.328D+00-0.309D-01 + Coeff-Com: 0.532D-01-0.173D+00 0.193D+00 0.647D+00-0.150D+00-0.318D+00 + Coeff-Com: -0.101D+01 0.204D+01 + Coeff: 0.515D+00-0.581D+00 0.739D-01 0.944D-02-0.604D-01-0.106D+00 + Coeff: 0.108D+00-0.615D-02 0.398D+00-0.272D+00-0.328D+00-0.309D-01 + Coeff: 0.532D-01-0.173D+00 0.193D+00 0.647D+00-0.150D+00-0.318D+00 + Coeff: -0.101D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.78D-05 DE= 1.07D-08 OVMax= 5.36D-05 + + Cycle 125 Pass 1 IDiag 3: + E= 89.1509508979461 Delta-E= 0.000000009321 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 125 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.84D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 8.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D+00-0.276D+00 0.758D-02 0.520D-01-0.245D-01-0.176D+00 + Coeff-Com: 0.179D+00-0.434D-01 0.228D+00-0.133D+00-0.706D-01-0.124D-01 + Coeff-Com: 0.106D+00-0.563D+00 0.285D+00 0.583D+00-0.164D+00-0.253D+00 + Coeff-Com: 0.683D+00 0.339D+00 + Coeff: 0.254D+00-0.276D+00 0.758D-02 0.520D-01-0.245D-01-0.176D+00 + Coeff: 0.179D+00-0.434D-01 0.228D+00-0.133D+00-0.706D-01-0.124D-01 + Coeff: 0.106D+00-0.563D+00 0.285D+00 0.583D+00-0.164D+00-0.253D+00 + Coeff: 0.683D+00 0.339D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=3.56D-05 DE= 9.32D-09 OVMax= 3.04D-05 + + Cycle 126 Pass 1 IDiag 3: + E= 89.1509508812860 Delta-E= -0.000000016660 Rises=F Damp=F + DIIS: error= 6.86D-06 at cycle 126 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.85D-06 + ErrMax= 6.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 8.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D+00-0.220D+00-0.541D-01 0.777D-01 0.568D-01-0.243D+00 + Coeff-Com: 0.201D+00-0.748D-01 0.548D-01 0.615D-01 0.265D+00 0.440D+00 + Coeff-Com: -0.198D+00-0.115D+01 0.466D+00 0.504D+00-0.263D+00-0.166D+00 + Coeff-Com: 0.194D+01-0.926D+00 + Coeff: 0.230D+00-0.220D+00-0.541D-01 0.777D-01 0.568D-01-0.243D+00 + Coeff: 0.201D+00-0.748D-01 0.548D-01 0.615D-01 0.265D+00 0.440D+00 + Coeff: -0.198D+00-0.115D+01 0.466D+00 0.504D+00-0.263D+00-0.166D+00 + Coeff: 0.194D+01-0.926D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=1.08D-05 DE=-1.67D-08 OVMax= 2.25D-05 + + Cycle 127 Pass 1 IDiag 3: + E= 89.1509508848731 Delta-E= 0.000000003587 Rises=F Damp=F + DIIS: error= 6.83D-06 at cycle 127 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.83D-06 + ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 8.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.959D+00-0.104D+01 0.909D-01 0.114D-01-0.423D-01-0.485D-01 + Coeff-Com: 0.285D-01 0.174D-01 0.193D+00-0.127D+00 0.173D+00-0.735D+00 + Coeff-Com: -0.818D-01 0.193D+00-0.967D-02 0.824D+00-0.693D-01-0.363D+00 + Coeff-Com: -0.217D+01 0.320D+01 + Coeff: 0.959D+00-0.104D+01 0.909D-01 0.114D-01-0.423D-01-0.485D-01 + Coeff: 0.285D-01 0.174D-01 0.193D+00-0.127D+00 0.173D+00-0.735D+00 + Coeff: -0.818D-01 0.193D+00-0.967D-02 0.824D+00-0.693D-01-0.363D+00 + Coeff: -0.217D+01 0.320D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.03D-07 MaxDP=5.15D-05 DE= 3.59D-09 OVMax= 5.02D-05 + + Cycle 128 Pass 1 IDiag 3: + E= 89.1509508972831 Delta-E= 0.000000012410 Rises=F Damp=F + DIIS: error= 6.77D-06 at cycle 128 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.77D-06 + ErrMax= 6.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-09 BMatP= 8.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.312D+00-0.415D-01 0.670D-01 0.717D-01-0.262D+00 + Coeff-Com: 0.198D+00-0.710D-01 0.179D+00-0.799D-01-0.363D+00 0.765D+00 + Coeff-Com: 0.247D+00-0.122D+01 0.483D+00 0.452D+00-0.277D+00-0.168D+00 + Coeff-Com: -0.371D+00 0.139D+01 + Coeff: 0.313D+00-0.312D+00-0.415D-01 0.670D-01 0.717D-01-0.262D+00 + Coeff: 0.198D+00-0.710D-01 0.179D+00-0.799D-01-0.363D+00 0.765D+00 + Coeff: 0.247D+00-0.122D+01 0.483D+00 0.452D+00-0.277D+00-0.168D+00 + Coeff: -0.371D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.97D-07 MaxDP=4.44D-05 DE= 1.24D-08 OVMax= 4.38D-05 + + Cycle 129 Pass 1 IDiag 3: + E= 89.1509508750705 Delta-E= -0.000000022213 Rises=F Damp=F + DIIS: error= 6.81D-06 at cycle 129 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.77D-06 + ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-09 BMatP= 8.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.338D+00-0.343D+00-0.327D-01 0.666D-01 0.565D-01-0.248D+00 + Coeff-Com: 0.192D+00-0.656D-01 0.189D+00-0.857D-01-0.307D+00 0.603D+00 + Coeff-Com: 0.267D+00-0.114D+01 0.453D+00 0.488D+00-0.255D+00-0.195D+00 + Coeff-Com: 0.126D+01-0.244D+00 + Coeff: 0.338D+00-0.343D+00-0.327D-01 0.666D-01 0.565D-01-0.248D+00 + Coeff: 0.192D+00-0.656D-01 0.189D+00-0.857D-01-0.307D+00 0.603D+00 + Coeff: 0.267D+00-0.114D+01 0.453D+00 0.488D+00-0.255D+00-0.195D+00 + Coeff: 0.126D+01-0.244D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.40D-05 DE=-2.22D-08 OVMax= 1.87D-05 + + Cycle 130 Pass 1 IDiag 3: + E= 89.1509508804729 Delta-E= 0.000000005402 Rises=F Damp=F + DIIS: error= 6.80D-06 at cycle 130 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.80D-06 + ErrMax= 6.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 8.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D+00-0.388D+00 0.193D-01 0.400D-02 0.166D-01-0.164D+00 + Coeff-Com: 0.157D+00-0.338D-01 0.171D+00-0.143D+00-0.109D+00 0.531D-01 + Coeff-Com: -0.263D-01-0.310D+00 0.186D+00 0.563D+00-0.103D+00-0.276D+00 + Coeff-Com: 0.225D-01 0.990D+00 + Coeff: 0.370D+00-0.388D+00 0.193D-01 0.400D-02 0.166D-01-0.164D+00 + Coeff: 0.157D+00-0.338D-01 0.171D+00-0.143D+00-0.109D+00 0.531D-01 + Coeff: -0.263D-01-0.310D+00 0.186D+00 0.563D+00-0.103D+00-0.276D+00 + Coeff: 0.225D-01 0.990D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=3.51D-05 DE= 5.40D-09 OVMax= 5.58D-05 + + Cycle 131 Pass 1 IDiag 3: + E= 89.1509508621439 Delta-E= -0.000000018329 Rises=F Damp=F + DIIS: error= 6.85D-06 at cycle 131 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.80D-06 + ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-09 BMatP= 8.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.662D+00-0.720D+00 0.489D-01 0.633D-01-0.560D-01-0.595D-01 + Coeff-Com: 0.466D-01 0.103D-02 0.899D-01-0.209D-02 0.389D+00-0.342D+00 + Coeff-Com: -0.543D+00 0.806D-01-0.536D-02 0.774D+00-0.193D+00-0.249D+00 + Coeff-Com: 0.363D+01-0.262D+01 + Coeff: 0.662D+00-0.720D+00 0.489D-01 0.633D-01-0.560D-01-0.595D-01 + Coeff: 0.466D-01 0.103D-02 0.899D-01-0.209D-02 0.389D+00-0.342D+00 + Coeff: -0.543D+00 0.806D-01-0.536D-02 0.774D+00-0.193D+00-0.249D+00 + Coeff: 0.363D+01-0.262D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-06 MaxDP=9.26D-05 DE=-1.83D-08 OVMax= 1.42D-04 + + Cycle 132 Pass 1 IDiag 3: + E= 89.1509509130174 Delta-E= 0.000000050873 Rises=F Damp=F + DIIS: error= 6.73D-06 at cycle 132 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.73D-06 + ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 8.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.677D+00-0.716D+00-0.175D-01 0.130D+00 0.310D-02-0.181D+00 + Coeff-Com: 0.118D+00-0.396D-01 0.102D+00 0.339D-01 0.182D+00-0.260D+00 + Coeff-Com: 0.943D-01-0.629D+00 0.275D+00 0.634D+00-0.218D+00-0.202D+00 + Coeff-Com: -0.461D+00 0.147D+01 + Coeff: 0.677D+00-0.716D+00-0.175D-01 0.130D+00 0.310D-02-0.181D+00 + Coeff: 0.118D+00-0.396D-01 0.102D+00 0.339D-01 0.182D+00-0.260D+00 + Coeff: 0.943D-01-0.629D+00 0.275D+00 0.634D+00-0.218D+00-0.202D+00 + Coeff: -0.461D+00 0.147D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.13D-05 DE= 5.09D-08 OVMax= 1.35D-05 + + Cycle 133 Pass 1 IDiag 3: + E= 89.1509509184389 Delta-E= 0.000000005421 Rises=F Damp=F + DIIS: error= 6.70D-06 at cycle 133 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.70D-06 + ErrMax= 6.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-09 BMatP= 8.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D-01-0.518D-01 0.304D-01-0.199D-01-0.197D-01-0.174D+00 + Coeff-Com: 0.200D+00-0.274D-01 0.280D+00-0.260D+00-0.108D+00-0.170D+00 + Coeff-Com: 0.167D+00-0.365D+00 0.281D+00 0.573D+00-0.750D-01-0.328D+00 + Coeff-Com: -0.952D+00 0.198D+01 + Coeff: 0.418D-01-0.518D-01 0.304D-01-0.199D-01-0.197D-01-0.174D+00 + Coeff: 0.200D+00-0.274D-01 0.280D+00-0.260D+00-0.108D+00-0.170D+00 + Coeff: 0.167D+00-0.365D+00 0.281D+00 0.573D+00-0.750D-01-0.328D+00 + Coeff: -0.952D+00 0.198D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.90D-07 MaxDP=3.89D-05 DE= 5.42D-09 OVMax= 6.51D-05 + + Cycle 134 Pass 1 IDiag 3: + E= 89.1509509222278 Delta-E= 0.000000003789 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 134 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 7.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.245D+00-0.264D+00 0.174D-01 0.208D-01-0.139D-01-0.172D+00 + Coeff-Com: 0.175D+00-0.283D-01 0.222D+00-0.173D+00 0.121D-01-0.298D+00 + Coeff-Com: 0.178D+00-0.415D+00 0.284D+00 0.593D+00-0.913D-01-0.319D+00 + Coeff-Com: 0.134D+01-0.312D+00 + Coeff: 0.245D+00-0.264D+00 0.174D-01 0.208D-01-0.139D-01-0.172D+00 + Coeff: 0.175D+00-0.283D-01 0.222D+00-0.173D+00 0.121D-01-0.298D+00 + Coeff: 0.178D+00-0.415D+00 0.284D+00 0.593D+00-0.913D-01-0.319D+00 + Coeff: 0.134D+01-0.312D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.71D-05 DE= 3.79D-09 OVMax= 1.56D-05 + + Cycle 135 Pass 1 IDiag 3: + E= 89.1509509172738 Delta-E= -0.000000004954 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 135 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.67D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-09 BMatP= 7.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D+00-0.504D+00-0.134D-01 0.559D-01 0.542D-01-0.215D+00 + Coeff-Com: 0.156D+00-0.522D-01 0.161D+00-0.836D-01-0.222D+00 0.457D+00 + Coeff-Com: 0.355D-01-0.731D+00 0.263D+00 0.590D+00-0.224D+00-0.228D+00 + Coeff-Com: 0.114D+01-0.123D+00 + Coeff: 0.485D+00-0.504D+00-0.134D-01 0.559D-01 0.542D-01-0.215D+00 + Coeff: 0.156D+00-0.522D-01 0.161D+00-0.836D-01-0.222D+00 0.457D+00 + Coeff: 0.355D-01-0.731D+00 0.263D+00 0.590D+00-0.224D+00-0.228D+00 + Coeff: 0.114D+01-0.123D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-07 MaxDP=3.82D-05 DE=-4.95D-09 OVMax= 4.34D-05 + + Cycle 136 Pass 1 IDiag 3: + E= 89.1509508982263 Delta-E= -0.000000019048 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 136 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.69D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-09 BMatP= 8.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.367D+00-0.384D+00-0.321D-02 0.290D-01 0.187D-01-0.174D+00 + Coeff-Com: 0.161D+00-0.472D-01 0.229D+00-0.152D+00-0.388D+00 0.209D+00 + Coeff-Com: 0.349D+00-0.589D+00 0.292D+00 0.501D+00-0.160D+00-0.273D+00 + Coeff-Com: 0.177D+01-0.761D+00 + Coeff: 0.367D+00-0.384D+00-0.321D-02 0.290D-01 0.187D-01-0.174D+00 + Coeff: 0.161D+00-0.472D-01 0.229D+00-0.152D+00-0.388D+00 0.209D+00 + Coeff: 0.349D+00-0.589D+00 0.292D+00 0.501D+00-0.160D+00-0.273D+00 + Coeff: 0.177D+01-0.761D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=2.61D-05 DE=-1.90D-08 OVMax= 3.49D-05 + + Cycle 137 Pass 1 IDiag 3: + E= 89.1509509097132 Delta-E= 0.000000011487 Rises=F Damp=F + DIIS: error= 6.74D-06 at cycle 137 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.74D-06 + ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-09 BMatP= 8.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D+00-0.190D+00 0.248D-02-0.792D-02 0.267D-01-0.190D+00 + Coeff-Com: 0.195D+00-0.415D-01 0.183D+00-0.173D+00-0.214D+00 0.144D+00 + Coeff-Com: 0.296D-01-0.337D+00 0.280D+00 0.434D+00-0.859D-01-0.257D+00 + Coeff-Com: 0.247D+00 0.763D+00 + Coeff: 0.191D+00-0.190D+00 0.248D-02-0.792D-02 0.267D-01-0.190D+00 + Coeff: 0.195D+00-0.415D-01 0.183D+00-0.173D+00-0.214D+00 0.144D+00 + Coeff: 0.296D-01-0.337D+00 0.280D+00 0.434D+00-0.859D-01-0.257D+00 + Coeff: 0.247D+00 0.763D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.10D-07 MaxDP=4.45D-05 DE= 1.15D-08 OVMax= 6.18D-05 + + Cycle 138 Pass 1 IDiag 3: + E= 89.1509508866393 Delta-E= -0.000000023074 Rises=F Damp=F + DIIS: error= 6.76D-06 at cycle 138 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.74D-06 + ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 8.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.214D+00-0.214D+00-0.157D-01 0.437D-01 0.142D-01-0.175D+00 + Coeff-Com: 0.168D+00-0.448D-01 0.652D-01-0.267D-01 0.181D+00 0.239D-01 + Coeff-Com: -0.254D+00-0.374D+00 0.304D+00 0.430D+00-0.127D+00-0.219D+00 + Coeff-Com: 0.242D+01-0.141D+01 + Coeff: 0.214D+00-0.214D+00-0.157D-01 0.437D-01 0.142D-01-0.175D+00 + Coeff: 0.168D+00-0.448D-01 0.652D-01-0.267D-01 0.181D+00 0.239D-01 + Coeff: -0.254D+00-0.374D+00 0.304D+00 0.430D+00-0.127D+00-0.219D+00 + Coeff: 0.242D+01-0.141D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.51D-07 MaxDP=6.44D-05 DE=-2.31D-08 OVMax= 9.77D-05 + + Cycle 139 Pass 1 IDiag 3: + E= 89.1509509172492 Delta-E= 0.000000030610 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 139 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.69D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-09 BMatP= 8.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D+00-0.326D+00 0.925D-02 0.854D-01-0.460D-01-0.208D+00 + Coeff-Com: 0.191D+00-0.121D-01 0.295D+00-0.221D+00-0.263D+00-0.624D-01 + Coeff-Com: 0.260D-01-0.172D+00 0.187D+00 0.569D+00-0.124D+00-0.236D+00 + Coeff-Com: -0.725D+00 0.174D+01 + Coeff: 0.296D+00-0.326D+00 0.925D-02 0.854D-01-0.460D-01-0.208D+00 + Coeff: 0.191D+00-0.121D-01 0.295D+00-0.221D+00-0.263D+00-0.624D-01 + Coeff: 0.260D-01-0.172D+00 0.187D+00 0.569D+00-0.124D+00-0.236D+00 + Coeff: -0.725D+00 0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.91D-07 MaxDP=2.63D-05 DE= 3.06D-08 OVMax= 2.32D-05 + + Cycle 140 Pass 1 IDiag 3: + E= 89.1509509272555 Delta-E= 0.000000010006 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 140 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.67D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 8.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D+00-0.298D+00-0.110D-01 0.837D-03 0.428D-01-0.166D+00 + Coeff-Com: 0.158D+00-0.445D-01 0.150D+00-0.100D+00-0.222D+00 0.231D+00 + Coeff-Com: 0.245D+00-0.697D+00 0.356D+00 0.418D+00-0.996D-01-0.279D+00 + Coeff-Com: -0.518D+00 0.154D+01 + Coeff: 0.296D+00-0.298D+00-0.110D-01 0.837D-03 0.428D-01-0.166D+00 + Coeff: 0.158D+00-0.445D-01 0.150D+00-0.100D+00-0.222D+00 0.231D+00 + Coeff: 0.245D+00-0.697D+00 0.356D+00 0.418D+00-0.996D-01-0.279D+00 + Coeff: -0.518D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.63D-07 MaxDP=3.04D-05 DE= 1.00D-08 OVMax= 4.67D-05 + + Cycle 141 Pass 1 IDiag 3: + E= 89.1509509156986 Delta-E= -0.000000011557 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 141 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.67D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D+00-0.155D+00-0.206D-01 0.517D-01-0.409D-02-0.185D+00 + Coeff-Com: 0.186D+00-0.383D-01 0.204D+00-0.126D+00-0.238D+00 0.366D-02 + Coeff-Com: 0.437D+00-0.730D+00 0.387D+00 0.418D+00-0.992D-01-0.262D+00 + Coeff-Com: 0.246D+01-0.144D+01 + Coeff: 0.150D+00-0.155D+00-0.206D-01 0.517D-01-0.409D-02-0.185D+00 + Coeff: 0.186D+00-0.383D-01 0.204D+00-0.126D+00-0.238D+00 0.366D-02 + Coeff: 0.437D+00-0.730D+00 0.387D+00 0.418D+00-0.992D-01-0.262D+00 + Coeff: 0.246D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=3.48D-05 DE=-1.16D-08 OVMax= 5.44D-05 + + Cycle 142 Pass 1 IDiag 3: + E= 89.1509509328962 Delta-E= 0.000000017198 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 142 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.66D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-09 BMatP= 8.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D+00-0.600D+00 0.846D-03 0.906D-01-0.345D-01-0.109D+00 + Coeff-Com: 0.111D+00-0.368D-01 0.105D+00-0.139D-01 0.461D-01-0.729D-01 + Coeff-Com: 0.614D-01-0.493D+00 0.233D+00 0.556D+00-0.167D+00-0.257D+00 + Coeff-Com: -0.161D+01 0.263D+01 + Coeff: 0.559D+00-0.600D+00 0.846D-03 0.906D-01-0.345D-01-0.109D+00 + Coeff: 0.111D+00-0.368D-01 0.105D+00-0.139D-01 0.461D-01-0.729D-01 + Coeff: 0.614D-01-0.493D+00 0.233D+00 0.556D+00-0.167D+00-0.257D+00 + Coeff: -0.161D+01 0.263D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.37D-07 MaxDP=2.62D-05 DE= 1.72D-08 OVMax= 3.50D-05 + + Cycle 143 Pass 1 IDiag 3: + E= 89.1509509461985 Delta-E= 0.000000013302 Rises=F Damp=F + DIIS: error= 6.64D-06 at cycle 143 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.64D-06 + ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D+00 0.237D+00-0.290D-01-0.406D-02 0.431D-01-0.262D+00 + Coeff-Com: 0.256D+00-0.571D-01 0.232D+00-0.194D+00-0.131D+00 0.198D+00 + Coeff-Com: -0.118D+00-0.377D+00 0.432D+00 0.298D+00-0.123D+00-0.211D+00 + Coeff-Com: -0.225D+01 0.326D+01 + Coeff: -0.205D+00 0.237D+00-0.290D-01-0.406D-02 0.431D-01-0.262D+00 + Coeff: 0.256D+00-0.571D-01 0.232D+00-0.194D+00-0.131D+00 0.198D+00 + Coeff: -0.118D+00-0.377D+00 0.432D+00 0.298D+00-0.123D+00-0.211D+00 + Coeff: -0.225D+01 0.326D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.66D-07 MaxDP=3.06D-05 DE= 1.33D-08 OVMax= 2.67D-05 + + Cycle 144 Pass 1 IDiag 3: + E= 89.1509509591242 Delta-E= 0.000000012926 Rises=F Damp=F + DIIS: error= 6.56D-06 at cycle 144 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.56D-06 + ErrMax= 6.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-09 BMatP= 7.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D+01-0.127D+01 0.643D-01-0.568D-01 0.954D-01-0.153D+00 + Coeff-Com: 0.615D-01-0.750D-02 0.313D+00-0.180D+00-0.497D+00 0.805D+00 + Coeff-Com: -0.371D+00-0.408D+00 0.267D+00 0.534D+00-0.230D+00-0.191D+00 + Coeff-Com: -0.235D+01 0.338D+01 + Coeff: 0.120D+01-0.127D+01 0.643D-01-0.568D-01 0.954D-01-0.153D+00 + Coeff: 0.615D-01-0.750D-02 0.313D+00-0.180D+00-0.497D+00 0.805D+00 + Coeff: -0.371D+00-0.408D+00 0.267D+00 0.534D+00-0.230D+00-0.191D+00 + Coeff: -0.235D+01 0.338D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.90D-07 MaxDP=4.33D-05 DE= 1.29D-08 OVMax= 5.33D-05 + + Cycle 145 Pass 1 IDiag 3: + E= 89.1509509724574 Delta-E= 0.000000013333 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 145 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.53D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.301D-01 0.117D-01-0.546D-01-0.184D-02 0.126D+00-0.257D+00 + Coeff-Com: 0.206D+00-0.825D-01 0.299D-01 0.326D-01-0.170D+00 0.413D+00 + Coeff-Com: -0.713D-01-0.537D+00 0.326D+00 0.339D+00-0.264D+00-0.912D-01 + Coeff-Com: -0.568D+00 0.158D+01 + Coeff: 0.301D-01 0.117D-01-0.546D-01-0.184D-02 0.126D+00-0.257D+00 + Coeff: 0.206D+00-0.825D-01 0.299D-01 0.326D-01-0.170D+00 0.413D+00 + Coeff: -0.713D-01-0.537D+00 0.326D+00 0.339D+00-0.264D+00-0.912D-01 + Coeff: -0.568D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.67D-07 MaxDP=4.35D-05 DE= 1.33D-08 OVMax= 4.82D-05 + + Cycle 146 Pass 1 IDiag 3: + E= 89.1509509569541 Delta-E= -0.000000015503 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 146 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D+00-0.576D+00 0.305D-01-0.455D-01 0.674D-01-0.181D+00 + Coeff-Com: 0.138D+00-0.244D-01 0.271D+00-0.205D+00-0.405D+00 0.352D+00 + Coeff-Com: -0.139D+00-0.204D+00 0.293D+00 0.462D+00-0.175D+00-0.237D+00 + Coeff-Com: 0.404D-01 0.984D+00 + Coeff: 0.554D+00-0.576D+00 0.305D-01-0.455D-01 0.674D-01-0.181D+00 + Coeff: 0.138D+00-0.244D-01 0.271D+00-0.205D+00-0.405D+00 0.352D+00 + Coeff: -0.139D+00-0.204D+00 0.293D+00 0.462D+00-0.175D+00-0.237D+00 + Coeff: 0.404D-01 0.984D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=3.29D-05 DE=-1.55D-08 OVMax= 4.95D-05 + + Cycle 147 Pass 1 IDiag 3: + E= 89.1509509489188 Delta-E= -0.000000008035 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 147 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.709D+00-0.748D+00 0.538D-01-0.564D-01 0.588D-01-0.163D+00 + Coeff-Com: 0.117D+00-0.111D-01 0.313D+00-0.239D+00-0.461D+00 0.369D+00 + Coeff-Com: -0.236D+00-0.558D-01 0.254D+00 0.500D+00-0.182D+00-0.250D+00 + Coeff-Com: 0.156D+01-0.528D+00 + Coeff: 0.709D+00-0.748D+00 0.538D-01-0.564D-01 0.588D-01-0.163D+00 + Coeff: 0.117D+00-0.111D-01 0.313D+00-0.239D+00-0.461D+00 0.369D+00 + Coeff: -0.236D+00-0.558D-01 0.254D+00 0.500D+00-0.182D+00-0.250D+00 + Coeff: 0.156D+01-0.528D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.12D-07 MaxDP=1.51D-05 DE=-8.04D-09 OVMax= 2.12D-05 + + Cycle 148 Pass 1 IDiag 3: + E= 89.1509509569041 Delta-E= 0.000000007985 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 148 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D+00-0.174D+00-0.251D-01 0.612D-01 0.892D-02-0.219D+00 + Coeff-Com: 0.203D+00-0.430D-01 0.152D+00-0.131D+00 0.228D+00-0.404D+00 + Coeff-Com: 0.482D+00-0.911D+00 0.318D+00 0.608D+00-0.590D-01-0.279D+00 + Coeff-Com: -0.701D+00 0.171D+01 + Coeff: 0.172D+00-0.174D+00-0.251D-01 0.612D-01 0.892D-02-0.219D+00 + Coeff: 0.203D+00-0.430D-01 0.152D+00-0.131D+00 0.228D+00-0.404D+00 + Coeff: 0.482D+00-0.911D+00 0.318D+00 0.608D+00-0.590D-01-0.279D+00 + Coeff: -0.701D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.68D-07 MaxDP=2.83D-05 DE= 7.99D-09 OVMax= 4.76D-05 + + Cycle 149 Pass 1 IDiag 3: + E= 89.1509509517264 Delta-E= -0.000000005178 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 149 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D-01-0.601D-01-0.331D-01 0.383D-01 0.309D-01-0.240D+00 + Coeff-Com: 0.222D+00-0.501D-01 0.179D+00-0.144D+00 0.316D-01-0.270D+00 + Coeff-Com: 0.455D+00-0.824D+00 0.392D+00 0.508D+00-0.862D-01-0.234D+00 + Coeff-Com: 0.151D+01-0.502D+00 + Coeff: 0.731D-01-0.601D-01-0.331D-01 0.383D-01 0.309D-01-0.240D+00 + Coeff: 0.222D+00-0.501D-01 0.179D+00-0.144D+00 0.316D-01-0.270D+00 + Coeff: 0.455D+00-0.824D+00 0.392D+00 0.508D+00-0.862D-01-0.234D+00 + Coeff: 0.151D+01-0.502D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-07 MaxDP=1.50D-05 DE=-5.18D-09 OVMax= 1.42D-05 + + Cycle 150 Pass 1 IDiag 3: + E= 89.1509509479174 Delta-E= -0.000000003809 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 150 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D+00-0.599D+00 0.114D-01 0.585D-03 0.582D-01-0.163D+00 + Coeff-Com: 0.120D+00-0.340D-01 0.144D+00-0.112D+00-0.342D-02 0.271D+00 + Coeff-Com: -0.739D-01-0.553D+00 0.228D+00 0.532D+00-0.132D+00-0.286D+00 + Coeff-Com: 0.153D+01-0.515D+00 + Coeff: 0.574D+00-0.599D+00 0.114D-01 0.585D-03 0.582D-01-0.163D+00 + Coeff: 0.120D+00-0.340D-01 0.144D+00-0.112D+00-0.342D-02 0.271D+00 + Coeff: -0.739D-01-0.553D+00 0.228D+00 0.532D+00-0.132D+00-0.286D+00 + Coeff: 0.153D+01-0.515D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.47D-07 MaxDP=3.38D-05 DE=-3.81D-09 OVMax= 5.32D-05 + + Cycle 151 Pass 1 IDiag 1: + E= 89.1509509342204 Delta-E= -0.000000013697 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 151 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.576D+00-0.636D+00 0.538D-01 0.245D-01-0.369D-01-0.121D+00 + Coeff-Com: 0.981D-01 0.706D-03 0.359D+00-0.272D+00-0.249D+00-0.178D+00 + Coeff-Com: 0.213D+00-0.278D+00 0.179D+00 0.696D+00-0.160D+00-0.285D+00 + Coeff-Com: 0.261D+01-0.159D+01 + Coeff: 0.576D+00-0.636D+00 0.538D-01 0.245D-01-0.369D-01-0.121D+00 + Coeff: 0.981D-01 0.706D-03 0.359D+00-0.272D+00-0.249D+00-0.178D+00 + Coeff: 0.213D+00-0.278D+00 0.179D+00 0.696D+00-0.160D+00-0.285D+00 + Coeff: 0.261D+01-0.159D+01 + RMSDP=7.20D-07 MaxDP=5.11D-05 DE=-1.37D-08 OVMax= 5.32D-05 + + Cycle 152 Pass 1 IDiag 3: + E= 89.1509509582202 Delta-E= 0.000000024000 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 152 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.51D-06 + ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 7.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.217D+00 0.229D+00-0.445D-01 0.133D+00-0.614D-01-0.244D+00 + Coeff-Com: 0.259D+00-0.584D-01 0.165D+00-0.578D-01 0.181D+00-0.570D+00 + Coeff-Com: 0.515D+00-0.896D+00 0.396D+00 0.571D+00-0.107D+00-0.196D+00 + Coeff-Com: -0.103D+01 0.203D+01 + Coeff: -0.217D+00 0.229D+00-0.445D-01 0.133D+00-0.614D-01-0.244D+00 + Coeff: 0.259D+00-0.584D-01 0.165D+00-0.578D-01 0.181D+00-0.570D+00 + Coeff: 0.515D+00-0.896D+00 0.396D+00 0.571D+00-0.107D+00-0.196D+00 + Coeff: -0.103D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=2.64D-05 DE= 2.40D-08 OVMax= 2.28D-05 + + Cycle 153 Pass 1 IDiag 3: + E= 89.1509509693497 Delta-E= 0.000000011129 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 153 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 7.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.514D+00-0.555D+00 0.309D-01 0.295D-01-0.747D-02-0.142D+00 + Coeff-Com: 0.115D+00-0.157D-01 0.242D+00-0.161D+00-0.900D-01 0.599D-02 + Coeff-Com: 0.186D+00-0.563D+00 0.186D+00 0.654D+00-0.122D+00-0.329D+00 + Coeff-Com: -0.195D+00 0.122D+01 + Coeff: 0.514D+00-0.555D+00 0.309D-01 0.295D-01-0.747D-02-0.142D+00 + Coeff: 0.115D+00-0.157D-01 0.242D+00-0.161D+00-0.900D-01 0.599D-02 + Coeff: 0.186D+00-0.563D+00 0.186D+00 0.654D+00-0.122D+00-0.329D+00 + Coeff: -0.195D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=3.19D-05 DE= 1.11D-08 OVMax= 4.91D-05 + + Cycle 154 Pass 1 IDiag 3: + E= 89.1509509607795 Delta-E= -0.000000008570 Rises=F Damp=F + DIIS: error= 6.51D-06 at cycle 154 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.604D+00-0.665D+00 0.524D-01 0.372D-01-0.460D-01-0.106D+00 + Coeff-Com: 0.837D-01 0.231D-02 0.307D+00-0.200D+00-0.948D-01-0.221D+00 + Coeff-Com: 0.286D+00-0.484D+00 0.175D+00 0.713D+00-0.127D+00-0.341D+00 + Coeff-Com: 0.189D+01-0.866D+00 + Coeff: 0.604D+00-0.665D+00 0.524D-01 0.372D-01-0.460D-01-0.106D+00 + Coeff: 0.837D-01 0.231D-02 0.307D+00-0.200D+00-0.948D-01-0.221D+00 + Coeff: 0.286D+00-0.484D+00 0.175D+00 0.713D+00-0.127D+00-0.341D+00 + Coeff: 0.189D+01-0.866D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.84D-07 MaxDP=2.08D-05 DE=-8.57D-09 OVMax= 3.32D-05 + + Cycle 155 Pass 1 IDiag 3: + E= 89.1509509710168 Delta-E= 0.000000010237 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 155 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.999D-01 0.124D+00-0.440D-01 0.470D-01-0.275D-02-0.195D+00 + Coeff-Com: 0.224D+00-0.606D-01 0.110D+00-0.620D-01 0.152D+00-0.112D+00 + Coeff-Com: 0.122D+00-0.642D+00 0.417D+00 0.375D+00-0.125D+00-0.240D+00 + Coeff-Com: -0.200D+01 0.301D+01 + Coeff: -0.999D-01 0.124D+00-0.440D-01 0.470D-01-0.275D-02-0.195D+00 + Coeff: 0.224D+00-0.606D-01 0.110D+00-0.620D-01 0.152D+00-0.112D+00 + Coeff: 0.122D+00-0.642D+00 0.417D+00 0.375D+00-0.125D+00-0.240D+00 + Coeff: -0.200D+01 0.301D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=8.71D-06 DE= 1.02D-08 OVMax= 1.40D-05 + + Cycle 156 Pass 1 IDiag 3: + E= 89.1509509746729 Delta-E= 0.000000003656 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 156 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 7.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.833D+00-0.899D+00 0.868D-01-0.370D-01-0.779D-02-0.815D-01 + Coeff-Com: 0.628D-01 0.120D-01 0.294D+00-0.243D+00-0.339D+00 0.535D-01 + Coeff-Com: 0.211D-01-0.203D+00 0.113D+00 0.761D+00-0.104D+00-0.346D+00 + Coeff-Com: -0.138D+01 0.240D+01 + Coeff: 0.833D+00-0.899D+00 0.868D-01-0.370D-01-0.779D-02-0.815D-01 + Coeff: 0.628D-01 0.120D-01 0.294D+00-0.243D+00-0.339D+00 0.535D-01 + Coeff: 0.211D-01-0.203D+00 0.113D+00 0.761D+00-0.104D+00-0.346D+00 + Coeff: -0.138D+01 0.240D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=2.69D-05 DE= 3.66D-09 OVMax= 4.70D-05 + + Cycle 157 Pass 1 IDiag 3: + E= 89.1509509753168 Delta-E= 0.000000000644 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 157 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.46D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-09 BMatP= 7.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.439D+00-0.464D+00 0.256D-01 0.132D-02 0.120D-01-0.151D+00 + Coeff-Com: 0.139D+00-0.237D-01 0.204D+00-0.159D+00-0.131D+00 0.745D-01 + Coeff-Com: 0.707D-01-0.471D+00 0.220D+00 0.614D+00-0.107D+00-0.313D+00 + Coeff-Com: 0.107D+01-0.502D-01 + Coeff: 0.439D+00-0.464D+00 0.256D-01 0.132D-02 0.120D-01-0.151D+00 + Coeff: 0.139D+00-0.237D-01 0.204D+00-0.159D+00-0.131D+00 0.745D-01 + Coeff: 0.707D-01-0.471D+00 0.220D+00 0.614D+00-0.107D+00-0.313D+00 + Coeff: 0.107D+01-0.502D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.74D-05 DE= 6.44D-10 OVMax= 2.45D-05 + + Cycle 158 Pass 1 IDiag 3: + E= 89.1509509649431 Delta-E= -0.000000010374 Rises=F Damp=F + DIIS: error= 6.49D-06 at cycle 158 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-09 BMatP= 7.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.499D+00-0.497D+00-0.612D-01 0.926D-01 0.810D-01-0.204D+00 + Coeff-Com: 0.146D+00-0.714D-01-0.624D-01 0.138D+00 0.164D+00 0.490D+00 + Coeff-Com: -0.896D-02-0.112D+01 0.340D+00 0.438D+00-0.170D+00-0.209D+00 + Coeff-Com: 0.219D+01-0.118D+01 + Coeff: 0.499D+00-0.497D+00-0.612D-01 0.926D-01 0.810D-01-0.204D+00 + Coeff: 0.146D+00-0.714D-01-0.624D-01 0.138D+00 0.164D+00 0.490D+00 + Coeff: -0.896D-02-0.112D+01 0.340D+00 0.438D+00-0.170D+00-0.209D+00 + Coeff: 0.219D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=1.98D-05 DE=-1.04D-08 OVMax= 4.10D-05 + + Cycle 159 Pass 1 IDiag 3: + E= 89.1509509594207 Delta-E= -0.000000005522 Rises=F Damp=F + DIIS: error= 6.48D-06 at cycle 159 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.48D-06 + ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-09 BMatP= 7.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.768D+00-0.818D+00 0.733D-01-0.494D-01 0.466D-01-0.119D+00 + Coeff-Com: 0.797D-01 0.814D-02 0.166D+00-0.158D+00-0.101D+00 0.808D-01 + Coeff-Com: -0.221D+00-0.974D-01 0.880D-01 0.608D+00-0.839D-01-0.289D+00 + Coeff-Com: -0.108D+01 0.209D+01 + Coeff: 0.768D+00-0.818D+00 0.733D-01-0.494D-01 0.466D-01-0.119D+00 + Coeff: 0.797D-01 0.814D-02 0.166D+00-0.158D+00-0.101D+00 0.808D-01 + Coeff: -0.221D+00-0.974D-01 0.880D-01 0.608D+00-0.839D-01-0.289D+00 + Coeff: -0.108D+01 0.209D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.12D-07 MaxDP=3.74D-05 DE=-5.52D-09 OVMax= 5.45D-05 + + Cycle 160 Pass 1 IDiag 3: + E= 89.1509509444486 Delta-E= -0.000000014972 Rises=F Damp=F + DIIS: error= 6.52D-06 at cycle 160 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.48D-06 + ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 7.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.526D+00-0.559D+00 0.472D-01-0.243D-01 0.276D-01-0.137D+00 + Coeff-Com: 0.112D+00-0.322D-02 0.188D+00-0.175D+00-0.208D+00 0.888D-01 + Coeff-Com: -0.970D-02-0.245D+00 0.155D+00 0.584D+00-0.963D-01-0.288D+00 + Coeff-Com: 0.144D+01-0.423D+00 + Coeff: 0.526D+00-0.559D+00 0.472D-01-0.243D-01 0.276D-01-0.137D+00 + Coeff: 0.112D+00-0.322D-02 0.188D+00-0.175D+00-0.208D+00 0.888D-01 + Coeff: -0.970D-02-0.245D+00 0.155D+00 0.584D+00-0.963D-01-0.288D+00 + Coeff: 0.144D+01-0.423D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=2.76D-05 DE=-1.50D-08 OVMax= 4.70D-05 + + Cycle 161 Pass 1 IDiag 3: + E= 89.1509509542821 Delta-E= 0.000000009833 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 161 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D+00-0.279D+00-0.789D-03-0.255D-01 0.743D-01-0.208D+00 + Coeff-Com: 0.183D+00-0.456D-01 0.152D+00-0.139D+00-0.179D+00 0.250D+00 + Coeff-Com: 0.136D+00-0.611D+00 0.294D+00 0.457D+00-0.930D-01-0.256D+00 + Coeff-Com: 0.438D+00 0.571D+00 + Coeff: 0.282D+00-0.279D+00-0.789D-03-0.255D-01 0.743D-01-0.208D+00 + Coeff: 0.183D+00-0.456D-01 0.152D+00-0.139D+00-0.179D+00 0.250D+00 + Coeff: 0.136D+00-0.611D+00 0.294D+00 0.457D+00-0.930D-01-0.256D+00 + Coeff: 0.438D+00 0.571D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.28D-07 MaxDP=5.86D-05 DE= 9.83D-09 OVMax= 4.95D-05 + + Cycle 162 Pass 1 IDiag 3: + E= 89.1509509283915 Delta-E= -0.000000025891 Rises=F Damp=F + DIIS: error= 6.57D-06 at cycle 162 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.50D-06 + ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.456D+00-0.463D+00-0.162D-01 0.288D-01 0.678D-01-0.221D+00 + Coeff-Com: 0.165D+00-0.430D-01 0.134D+00-0.718D-01-0.447D-01 0.152D+00 + Coeff-Com: 0.218D+00-0.835D+00 0.334D+00 0.504D+00-0.132D+00-0.240D+00 + Coeff-Com: 0.194D+01-0.929D+00 + Coeff: 0.456D+00-0.463D+00-0.162D-01 0.288D-01 0.678D-01-0.221D+00 + Coeff: 0.165D+00-0.430D-01 0.134D+00-0.718D-01-0.447D-01 0.152D+00 + Coeff: 0.218D+00-0.835D+00 0.334D+00 0.504D+00-0.132D+00-0.240D+00 + Coeff: 0.194D+01-0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.77D-07 MaxDP=4.91D-05 DE=-2.59D-08 OVMax= 5.51D-05 + + Cycle 163 Pass 1 IDiag 3: + E= 89.1509509533489 Delta-E= 0.000000024957 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 163 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 7.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.363D+00-0.382D+00 0.185D-01 0.127D-01 0.595D-02-0.185D+00 + Coeff-Com: 0.178D+00-0.166D-01 0.211D+00-0.201D+00-0.234D+00 0.324D-01 + Coeff-Com: 0.213D+00-0.431D+00 0.211D+00 0.531D+00-0.568D-01-0.280D+00 + Coeff-Com: -0.377D+00 0.139D+01 + Coeff: 0.363D+00-0.382D+00 0.185D-01 0.127D-01 0.595D-02-0.185D+00 + Coeff: 0.178D+00-0.166D-01 0.211D+00-0.201D+00-0.234D+00 0.324D-01 + Coeff: 0.213D+00-0.431D+00 0.211D+00 0.531D+00-0.568D-01-0.280D+00 + Coeff: -0.377D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.91D-05 DE= 2.50D-08 OVMax= 3.50D-05 + + Cycle 164 Pass 1 IDiag 3: + E= 89.1509509468897 Delta-E= -0.000000006459 Rises=F Damp=F + DIIS: error= 6.52D-06 at cycle 164 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.50D-06 + ErrMax= 6.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D+00-0.328D+00 0.299D-01 0.229D-02-0.538D-02-0.184D+00 + Coeff-Com: 0.177D+00 0.573D-03 0.245D+00-0.242D+00-0.260D+00-0.634D-01 + Coeff-Com: 0.166D+00-0.247D+00 0.190D+00 0.508D+00-0.502D-01-0.252D+00 + Coeff-Com: 0.211D+01-0.111D+01 + Coeff: 0.307D+00-0.328D+00 0.299D-01 0.229D-02-0.538D-02-0.184D+00 + Coeff: 0.177D+00 0.573D-03 0.245D+00-0.242D+00-0.260D+00-0.634D-01 + Coeff: 0.166D+00-0.247D+00 0.190D+00 0.508D+00-0.502D-01-0.252D+00 + Coeff: 0.211D+01-0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.52D-07 MaxDP=1.65D-05 DE=-6.46D-09 OVMax= 2.73D-05 + + Cycle 165 Pass 1 IDiag 3: + E= 89.1509509442185 Delta-E= -0.000000002671 Rises=F Damp=F + DIIS: error= 6.53D-06 at cycle 165 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.52D-06 + ErrMax= 6.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-09 BMatP= 7.65D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D+00-0.290D+00 0.197D-02-0.378D-01 0.719D-01-0.182D+00 + Coeff-Com: 0.161D+00-0.338D-01 0.156D+00-0.139D+00-0.118D+00 0.390D-01 + Coeff-Com: 0.356D+00-0.725D+00 0.282D+00 0.513D+00-0.108D+00-0.252D+00 + Coeff-Com: -0.205D+01 0.306D+01 + Coeff: 0.291D+00-0.290D+00 0.197D-02-0.378D-01 0.719D-01-0.182D+00 + Coeff: 0.161D+00-0.338D-01 0.156D+00-0.139D+00-0.118D+00 0.390D-01 + Coeff: 0.356D+00-0.725D+00 0.282D+00 0.513D+00-0.108D+00-0.252D+00 + Coeff: -0.205D+01 0.306D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.72D-07 MaxDP=4.78D-05 DE=-2.67D-09 OVMax= 6.14D-05 + + Cycle 166 Pass 1 IDiag 3: + E= 89.1509509230436 Delta-E= -0.000000021175 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 166 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.53D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 7.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.306D+00-0.310D+00-0.187D-02-0.174D-02 0.435D-01-0.185D+00 + Coeff-Com: 0.175D+00-0.404D-01 0.161D+00-0.151D+00-0.228D+00 0.173D+00 + Coeff-Com: 0.313D+00-0.688D+00 0.259D+00 0.524D+00-0.667D-01-0.297D+00 + Coeff-Com: 0.135D+01-0.341D+00 + Coeff: 0.306D+00-0.310D+00-0.187D-02-0.174D-02 0.435D-01-0.185D+00 + Coeff: 0.175D+00-0.404D-01 0.161D+00-0.151D+00-0.228D+00 0.173D+00 + Coeff: 0.313D+00-0.688D+00 0.259D+00 0.524D+00-0.667D-01-0.297D+00 + Coeff: 0.135D+01-0.341D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.50D-07 MaxDP=4.61D-05 DE=-2.12D-08 OVMax= 7.17D-05 + + Cycle 167 Pass 1 IDiag 3: + E= 89.1509509352827 Delta-E= 0.000000012239 Rises=F Damp=F + DIIS: error= 6.55D-06 at cycle 167 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.55D-06 + ErrMax= 6.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 7.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D+00-0.326D+00 0.196D-01-0.526D-01 0.583D-01-0.159D+00 + Coeff-Com: 0.158D+00-0.344D-01 0.140D+00-0.161D+00-0.112D+00 0.151D+00 + Coeff-Com: 0.961D-01-0.504D+00 0.264D+00 0.472D+00-0.742D-01-0.264D+00 + Coeff-Com: 0.657D+00 0.349D+00 + Coeff: 0.322D+00-0.326D+00 0.196D-01-0.526D-01 0.583D-01-0.159D+00 + Coeff: 0.158D+00-0.344D-01 0.140D+00-0.161D+00-0.112D+00 0.151D+00 + Coeff: 0.961D-01-0.504D+00 0.264D+00 0.472D+00-0.742D-01-0.264D+00 + Coeff: 0.657D+00 0.349D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.28D-07 MaxDP=7.61D-05 DE= 1.22D-08 OVMax= 6.37D-05 + + Cycle 168 Pass 1 IDiag 3: + E= 89.1509509050984 Delta-E= -0.000000030184 Rises=F Damp=F + DIIS: error= 6.65D-06 at cycle 168 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.55D-06 + ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-09 BMatP= 7.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.565D+00-0.588D+00 0.125D-01 0.464D-02 0.328D-01-0.139D+00 + Coeff-Com: 0.135D+00-0.306D-01 0.878D-01-0.907D-01-0.595D-01 0.218D+00 + Coeff-Com: 0.572D-01-0.622D+00 0.261D+00 0.498D+00-0.696D-01-0.277D+00 + Coeff-Com: 0.145D+01-0.448D+00 + Coeff: 0.565D+00-0.588D+00 0.125D-01 0.464D-02 0.328D-01-0.139D+00 + Coeff: 0.135D+00-0.306D-01 0.878D-01-0.907D-01-0.595D-01 0.218D+00 + Coeff: 0.572D-01-0.622D+00 0.261D+00 0.498D+00-0.696D-01-0.277D+00 + Coeff: 0.145D+01-0.448D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.02D-07 MaxDP=4.42D-05 DE=-3.02D-08 OVMax= 7.19D-05 + + Cycle 169 Pass 1 IDiag 3: + E= 89.1509509229136 Delta-E= 0.000000017815 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 169 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-09 BMatP= 7.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D+00-0.128D+00 0.107D-02-0.624D-02 0.235D-01-0.177D+00 + Coeff-Com: 0.188D+00-0.367D-01 0.148D+00-0.184D+00-0.203D+00 0.115D-02 + Coeff-Com: 0.283D+00-0.435D+00 0.221D+00 0.455D+00 0.813D-02-0.293D+00 + Coeff-Com: 0.250D+00 0.753D+00 + Coeff: 0.132D+00-0.128D+00 0.107D-02-0.624D-02 0.235D-01-0.177D+00 + Coeff: 0.188D+00-0.367D-01 0.148D+00-0.184D+00-0.203D+00 0.115D-02 + Coeff: 0.283D+00-0.435D+00 0.221D+00 0.455D+00 0.813D-02-0.293D+00 + Coeff: 0.250D+00 0.753D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.10D-07 MaxDP=5.88D-05 DE= 1.78D-08 OVMax= 5.25D-05 + + Cycle 170 Pass 1 IDiag 3: + E= 89.1509508971476 Delta-E= -0.000000025766 Rises=F Damp=F + DIIS: error= 6.67D-06 at cycle 170 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.59D-06 + ErrMax= 6.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 7.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D+00-0.147D+00-0.155D-01 0.250D-01 0.646D-02-0.159D+00 + Coeff-Com: 0.182D+00-0.454D-01 0.942D-01-0.114D+00-0.140D+00-0.149D+00 + Coeff-Com: 0.261D+00-0.356D+00 0.251D+00 0.424D+00-0.753D-02-0.259D+00 + Coeff-Com: 0.181D+01-0.816D+00 + Coeff: 0.152D+00-0.147D+00-0.155D-01 0.250D-01 0.646D-02-0.159D+00 + Coeff: 0.182D+00-0.454D-01 0.942D-01-0.114D+00-0.140D+00-0.149D+00 + Coeff: 0.261D+00-0.356D+00 0.251D+00 0.424D+00-0.753D-02-0.259D+00 + Coeff: 0.181D+01-0.816D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.40D-07 MaxDP=4.33D-05 DE=-2.58D-08 OVMax= 4.60D-05 + + Cycle 171 Pass 1 IDiag 3: + E= 89.1509509184225 Delta-E= 0.000000021275 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 171 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 8.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D+00-0.635D+00 0.112D-01 0.610D-01 0.542D-02-0.156D+00 + Coeff-Com: 0.128D+00-0.171D-01 0.736D-01-0.825D-01 0.309D+00-0.154D+00 + Coeff-Com: 0.298D+00-0.103D+01 0.208D+00 0.735D+00-0.145D-01-0.346D+00 + Coeff-Com: -0.801D+00 0.181D+01 + Coeff: 0.598D+00-0.635D+00 0.112D-01 0.610D-01 0.542D-02-0.156D+00 + Coeff: 0.128D+00-0.171D-01 0.736D-01-0.825D-01 0.309D+00-0.154D+00 + Coeff: 0.298D+00-0.103D+01 0.208D+00 0.735D+00-0.145D-01-0.346D+00 + Coeff: -0.801D+00 0.181D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=1.45D-05 DE= 2.13D-08 OVMax= 2.57D-05 + + Cycle 172 Pass 1 IDiag 3: + E= 89.1509509196630 Delta-E= 0.000000001241 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 172 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.59D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 7.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.418D+00-0.440D+00 0.136D-01 0.266D-01 0.164D-01-0.171D+00 + Coeff-Com: 0.154D+00-0.215D-01 0.124D+00-0.149D+00 0.489D-01-0.304D-01 + Coeff-Com: 0.315D+00-0.794D+00 0.187D+00 0.627D+00 0.727D-02-0.342D+00 + Coeff-Com: 0.929D+00 0.809D-01 + Coeff: 0.418D+00-0.440D+00 0.136D-01 0.266D-01 0.164D-01-0.171D+00 + Coeff: 0.154D+00-0.215D-01 0.124D+00-0.149D+00 0.489D-01-0.304D-01 + Coeff: 0.315D+00-0.794D+00 0.187D+00 0.627D+00 0.727D-02-0.342D+00 + Coeff: 0.929D+00 0.809D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.12D-07 MaxDP=3.72D-05 DE= 1.24D-09 OVMax= 3.47D-05 + + Cycle 173 Pass 1 IDiag 3: + E= 89.1509509020434 Delta-E= -0.000000017620 Rises=F Damp=F + DIIS: error= 6.66D-06 at cycle 173 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.61D-06 + ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 7.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.394D+00-0.420D+00-0.515D-02 0.863D-01-0.130D-01-0.124D+00 + Coeff-Com: 0.924D-01-0.190D-01 0.897D-01-0.553D-01 0.506D-01-0.107D+00 + Coeff-Com: 0.370D+00-0.774D+00 0.115D+00 0.699D+00-0.657D-01-0.327D+00 + Coeff-Com: 0.287D+01-0.185D+01 + Coeff: 0.394D+00-0.420D+00-0.515D-02 0.863D-01-0.130D-01-0.124D+00 + Coeff: 0.924D-01-0.190D-01 0.897D-01-0.553D-01 0.506D-01-0.107D+00 + Coeff: 0.370D+00-0.774D+00 0.115D+00 0.699D+00-0.657D-01-0.327D+00 + Coeff: 0.287D+01-0.185D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=7.68D-05 DE=-1.76D-08 OVMax= 8.10D-05 + + Cycle 174 Pass 1 IDiag 3: + E= 89.1509509356356 Delta-E= 0.000000033592 Rises=F Damp=F + DIIS: error= 6.57D-06 at cycle 174 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.57D-06 + ErrMax= 6.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.495D+00 0.121D-01 0.537D-01-0.964D-03-0.161D+00 + Coeff-Com: 0.148D+00-0.324D-01 0.123D+00-0.116D+00-0.522D-01 0.656D-01 + Coeff-Com: 0.281D+00-0.705D+00 0.145D+00 0.616D+00-0.353D-01-0.321D+00 + Coeff-Com: 0.270D-02 0.101D+01 + Coeff: 0.467D+00-0.495D+00 0.121D-01 0.537D-01-0.964D-03-0.161D+00 + Coeff: 0.148D+00-0.324D-01 0.123D+00-0.116D+00-0.522D-01 0.656D-01 + Coeff: 0.281D+00-0.705D+00 0.145D+00 0.616D+00-0.353D-01-0.321D+00 + Coeff: 0.270D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.35D-07 MaxDP=4.22D-05 DE= 3.36D-08 OVMax= 5.14D-05 + + Cycle 175 Pass 1 IDiag 3: + E= 89.1509509153284 Delta-E= -0.000000020307 Rises=F Damp=F + DIIS: error= 6.63D-06 at cycle 175 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.57D-06 + ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-09 BMatP= 7.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D+00-0.691D+00 0.179D-01 0.966D-01-0.189D-01-0.144D+00 + Coeff-Com: 0.111D+00-0.272D-01 0.104D+00-0.580D-01 0.855D-01-0.461D-02 + Coeff-Com: 0.142D+00-0.654D+00 0.117D+00 0.644D+00-0.919D-01-0.275D+00 + Coeff-Com: 0.210D+01-0.109D+01 + Coeff: 0.642D+00-0.691D+00 0.179D-01 0.966D-01-0.189D-01-0.144D+00 + Coeff: 0.111D+00-0.272D-01 0.104D+00-0.580D-01 0.855D-01-0.461D-02 + Coeff: 0.142D+00-0.654D+00 0.117D+00 0.644D+00-0.919D-01-0.275D+00 + Coeff: 0.210D+01-0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-07 MaxDP=3.68D-05 DE=-2.03D-08 OVMax= 6.01D-05 + + Cycle 176 Pass 1 IDiag 3: + E= 89.1509509334619 Delta-E= 0.000000018134 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 176 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-09 BMatP= 7.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D+00-0.421D+00 0.908D-02 0.628D-01-0.266D-02-0.160D+00 + Coeff-Com: 0.129D+00-0.275D-01 0.108D+00-0.440D-01 0.240D+00-0.159D+00 + Coeff-Com: 0.541D-01-0.675D+00 0.754D-01 0.805D+00-0.115D+00-0.291D+00 + Coeff-Com: -0.213D+01 0.315D+01 + Coeff: 0.395D+00-0.421D+00 0.908D-02 0.628D-01-0.266D-02-0.160D+00 + Coeff: 0.129D+00-0.275D-01 0.108D+00-0.440D-01 0.240D+00-0.159D+00 + Coeff: 0.541D-01-0.675D+00 0.754D-01 0.805D+00-0.115D+00-0.291D+00 + Coeff: -0.213D+01 0.315D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.58D-07 MaxDP=6.32D-05 DE= 1.81D-08 OVMax= 6.78D-05 + + Cycle 177 Pass 1 IDiag 3: + E= 89.1509509624002 Delta-E= 0.000000028938 Rises=F Damp=F + DIIS: error= 6.50D-06 at cycle 177 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.50D-06 + ErrMax= 6.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-09 BMatP= 7.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D+00-0.624D+00 0.397D-02 0.687D-01 0.373D-01-0.112D+00 + Coeff-Com: 0.251D-01-0.407D-01 0.101D+00 0.286D-01-0.290D-01-0.253D-01 + Coeff-Com: 0.265D+00-0.655D+00 0.128D+00 0.685D+00-0.174D+00-0.288D+00 + Coeff-Com: -0.135D+01 0.237D+01 + Coeff: 0.589D+00-0.624D+00 0.397D-02 0.687D-01 0.373D-01-0.112D+00 + Coeff: 0.251D-01-0.407D-01 0.101D+00 0.286D-01-0.290D-01-0.253D-01 + Coeff: 0.265D+00-0.655D+00 0.128D+00 0.685D+00-0.174D+00-0.288D+00 + Coeff: -0.135D+01 0.237D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.60D-07 MaxDP=4.57D-05 DE= 2.89D-08 OVMax= 4.98D-05 + + Cycle 178 Pass 1 IDiag 3: + E= 89.1509509825510 Delta-E= 0.000000020151 Rises=F Damp=F + DIIS: error= 6.46D-06 at cycle 178 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.46D-06 + ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-09 BMatP= 7.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.430D-01-0.281D-01-0.174D-01 0.216D-01 0.221D-01-0.226D+00 + Coeff-Com: 0.230D+00-0.568D-01 0.136D+00-0.110D+00 0.957D-01 0.292D-01 + Coeff-Com: -0.113D+00-0.431D+00 0.250D+00 0.491D+00-0.890D-01-0.264D+00 + Coeff-Com: -0.145D+01 0.247D+01 + Coeff: 0.430D-01-0.281D-01-0.174D-01 0.216D-01 0.221D-01-0.226D+00 + Coeff: 0.230D+00-0.568D-01 0.136D+00-0.110D+00 0.957D-01 0.292D-01 + Coeff: -0.113D+00-0.431D+00 0.250D+00 0.491D+00-0.890D-01-0.264D+00 + Coeff: -0.145D+01 0.247D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.41D-07 MaxDP=5.18D-05 DE= 2.02D-08 OVMax= 4.66D-05 + + Cycle 179 Pass 1 IDiag 3: + E= 89.1509509995803 Delta-E= 0.000000017029 Rises=F Damp=F + DIIS: error= 6.32D-06 at cycle 179 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.32D-06 + ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 7.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.788D+00-0.828D+00 0.242D-01-0.123D-01 0.952D-01-0.151D+00 + Coeff-Com: 0.411D-01-0.226D-01 0.265D+00-0.122D+00-0.567D+00 0.604D+00 + Coeff-Com: 0.256D+00-0.882D+00 0.256D+00 0.726D+00-0.250D+00-0.240D+00 + Coeff-Com: -0.954D+00 0.197D+01 + Coeff: 0.788D+00-0.828D+00 0.242D-01-0.123D-01 0.952D-01-0.151D+00 + Coeff: 0.411D-01-0.226D-01 0.265D+00-0.122D+00-0.567D+00 0.604D+00 + Coeff: 0.256D+00-0.882D+00 0.256D+00 0.726D+00-0.250D+00-0.240D+00 + Coeff: -0.954D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=4.84D-05 DE= 1.70D-08 OVMax= 4.47D-05 + + Cycle 180 Pass 1 IDiag 3: + E= 89.1509509978214 Delta-E= -0.000000001759 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 180 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.32D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 7.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.313D+00-0.176D-01 0.143D-01 0.662D-01-0.203D+00 + Coeff-Com: 0.160D+00-0.440D-01 0.107D+00-0.632D-01-0.477D-01 0.159D+00 + Coeff-Com: 0.495D-01-0.595D+00 0.288D+00 0.488D+00-0.121D+00-0.262D+00 + Coeff-Com: 0.741D-02 0.101D+01 + Coeff: 0.316D+00-0.313D+00-0.176D-01 0.143D-01 0.662D-01-0.203D+00 + Coeff: 0.160D+00-0.440D-01 0.107D+00-0.632D-01-0.477D-01 0.159D+00 + Coeff: 0.495D-01-0.595D+00 0.288D+00 0.488D+00-0.121D+00-0.262D+00 + Coeff: 0.741D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=3.11D-05 DE=-1.76D-09 OVMax= 4.62D-05 + + Cycle 181 Pass 1 IDiag 1: + E= 89.1509509845664 Delta-E= -0.000000013255 Rises=F Damp=F + DIIS: error= 6.32D-06 at cycle 181 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.32D-06 + ErrMax= 6.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 7.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.234D+00-0.359D-01 0.363D-01 0.677D-01-0.215D+00 + Coeff-Com: 0.169D+00-0.506D-01 0.526D-01-0.492D-02 0.912D-01 0.917D-01 + Coeff-Com: 0.382D-01-0.668D+00 0.312D+00 0.450D+00-0.121D+00-0.244D+00 + Coeff-Com: 0.156D+01-0.543D+00 + Coeff: 0.247D+00-0.234D+00-0.359D-01 0.363D-01 0.677D-01-0.215D+00 + Coeff: 0.169D+00-0.506D-01 0.526D-01-0.492D-02 0.912D-01 0.917D-01 + Coeff: 0.382D-01-0.668D+00 0.312D+00 0.450D+00-0.121D+00-0.244D+00 + Coeff: 0.156D+01-0.543D+00 + RMSDP=2.15D-07 MaxDP=1.63D-05 DE=-1.33D-08 OVMax= 4.62D-05 + + Cycle 182 Pass 1 IDiag 3: + E= 89.1509509917278 Delta-E= 0.000000007161 Rises=F Damp=F + DIIS: error= 6.29D-06 at cycle 182 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.29D-06 + ErrMax= 6.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-09 BMatP= 7.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.590D+00-0.637D+00 0.360D-01 0.343D-01-0.373D-01-0.122D+00 + Coeff-Com: 0.109D+00 0.326D-02 0.272D+00-0.213D+00-0.317D-01-0.418D+00 + Coeff-Com: 0.455D+00-0.633D+00 0.159D+00 0.835D+00-0.772D-01-0.342D+00 + Coeff-Com: -0.175D+01 0.276D+01 + Coeff: 0.590D+00-0.637D+00 0.360D-01 0.343D-01-0.373D-01-0.122D+00 + Coeff: 0.109D+00 0.326D-02 0.272D+00-0.213D+00-0.317D-01-0.418D+00 + Coeff: 0.455D+00-0.633D+00 0.159D+00 0.835D+00-0.772D-01-0.342D+00 + Coeff: -0.175D+01 0.276D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.98D-07 MaxDP=3.96D-05 DE= 7.16D-09 OVMax= 3.66D-05 + + Cycle 183 Pass 1 IDiag 3: + E= 89.1509510005990 Delta-E= 0.000000008871 Rises=F Damp=F + DIIS: error= 6.30D-06 at cycle 183 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.29D-06 + ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-09 BMatP= 7.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D+00-0.528D+00 0.144D-01 0.481D-02 0.391D-01-0.169D+00 + Coeff-Com: 0.133D+00-0.253D-01 0.196D+00-0.150D+00-0.152D+00 0.182D+00 + Coeff-Com: 0.153D+00-0.656D+00 0.224D+00 0.642D+00-0.121D+00-0.309D+00 + Coeff-Com: 0.676D+00 0.342D+00 + Coeff: 0.505D+00-0.528D+00 0.144D-01 0.481D-02 0.391D-01-0.169D+00 + Coeff: 0.133D+00-0.253D-01 0.196D+00-0.150D+00-0.152D+00 0.182D+00 + Coeff: 0.153D+00-0.656D+00 0.224D+00 0.642D+00-0.121D+00-0.309D+00 + Coeff: 0.676D+00 0.342D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.30D-07 MaxDP=4.63D-05 DE= 8.87D-09 OVMax= 4.00D-05 + + Cycle 184 Pass 1 IDiag 3: + E= 89.1509509817233 Delta-E= -0.000000018876 Rises=F Damp=F + DIIS: error= 6.35D-06 at cycle 184 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.30D-06 + ErrMax= 6.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-09 BMatP= 7.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D+01-0.121D+01-0.926D-02 0.886D-01 0.899D-01-0.162D+00 + Coeff-Com: 0.498D-01-0.310D-01-0.226D-01 0.147D+00 0.500D+00 0.726D+00 + Coeff-Com: -0.210D+00-0.153D+01 0.253D+00 0.709D+00-0.254D+00-0.315D+00 + Coeff-Com: 0.298D+01-0.195D+01 + Coeff: 0.115D+01-0.121D+01-0.926D-02 0.886D-01 0.899D-01-0.162D+00 + Coeff: 0.498D-01-0.310D-01-0.226D-01 0.147D+00 0.500D+00 0.726D+00 + Coeff: -0.210D+00-0.153D+01 0.253D+00 0.709D+00-0.254D+00-0.315D+00 + Coeff: 0.298D+01-0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.26D-07 MaxDP=6.40D-05 DE=-1.89D-08 OVMax= 7.93D-05 + + Cycle 185 Pass 1 IDiag 3: + E= 89.1509510126680 Delta-E= 0.000000030945 Rises=F Damp=F + DIIS: error= 6.28D-06 at cycle 185 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.28D-06 + ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 7.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.562D+00-0.593D+00 0.765D-03 0.835D-01 0.319D-01-0.193D+00 + Coeff-Com: 0.123D+00-0.182D-01 0.689D-01 0.813D-03 0.171D+00 0.250D+00 + Coeff-Com: -0.202D+00-0.736D+00 0.115D+00 0.810D+00-0.265D+00-0.228D+00 + Coeff-Com: -0.998D+00 0.202D+01 + Coeff: 0.562D+00-0.593D+00 0.765D-03 0.835D-01 0.319D-01-0.193D+00 + Coeff: 0.123D+00-0.182D-01 0.689D-01 0.813D-03 0.171D+00 0.250D+00 + Coeff: -0.202D+00-0.736D+00 0.115D+00 0.810D+00-0.265D+00-0.228D+00 + Coeff: -0.998D+00 0.202D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.15D-07 MaxDP=3.27D-05 DE= 3.09D-08 OVMax= 4.09D-05 + + Cycle 186 Pass 1 IDiag 3: + E= 89.1509510281585 Delta-E= 0.000000015491 Rises=F Damp=F + DIIS: error= 6.19D-06 at cycle 186 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.19D-06 + ErrMax= 6.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-09 BMatP= 7.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D+00-0.262D+00 0.239D-01-0.101D+00 0.633D-01-0.149D+00 + Coeff-Com: 0.158D+00-0.410D-01 0.353D+00-0.260D+00-0.678D+00 0.114D+00 + Coeff-Com: 0.255D+00-0.102D+00 0.404D+00 0.301D+00-0.107D+00-0.253D+00 + Coeff-Com: -0.187D+01 0.289D+01 + Coeff: 0.259D+00-0.262D+00 0.239D-01-0.101D+00 0.633D-01-0.149D+00 + Coeff: 0.158D+00-0.410D-01 0.353D+00-0.260D+00-0.678D+00 0.114D+00 + Coeff: 0.255D+00-0.102D+00 0.404D+00 0.301D+00-0.107D+00-0.253D+00 + Coeff: -0.187D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.53D-07 MaxDP=6.82D-05 DE= 1.55D-08 OVMax= 6.09D-05 + + Cycle 187 Pass 1 IDiag 3: + E= 89.1509510508640 Delta-E= 0.000000022706 Rises=F Damp=F + DIIS: error= 6.10D-06 at cycle 187 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.10D-06 + ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-09 BMatP= 7.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.781D+00-0.807D+00-0.818D-02 0.231D-01 0.119D+00-0.151D+00 + Coeff-Com: 0.361D-01-0.422D-01 0.438D-01 0.789D-01 0.853D-01 0.911D+00 + Coeff-Com: -0.697D+00-0.787D+00 0.332D+00 0.510D+00-0.260D+00-0.184D+00 + Coeff-Com: -0.550D+00 0.157D+01 + Coeff: 0.781D+00-0.807D+00-0.818D-02 0.231D-01 0.119D+00-0.151D+00 + Coeff: 0.361D-01-0.422D-01 0.438D-01 0.789D-01 0.853D-01 0.911D+00 + Coeff: -0.697D+00-0.787D+00 0.332D+00 0.510D+00-0.260D+00-0.184D+00 + Coeff: -0.550D+00 0.157D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.86D-07 MaxDP=4.02D-05 DE= 2.27D-08 OVMax= 3.52D-05 + + Cycle 188 Pass 1 IDiag 3: + E= 89.1509510394199 Delta-E= -0.000000011444 Rises=F Damp=F + DIIS: error= 6.14D-06 at cycle 188 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.10D-06 + ErrMax= 6.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 6.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.287D+00-0.287D+00 0.722D-03-0.203D-01 0.590D-01-0.189D+00 + Coeff-Com: 0.156D+00-0.348D-01 0.213D+00-0.142D+00-0.268D+00 0.271D+00 + Coeff-Com: -0.129D+00-0.309D+00 0.220D+00 0.574D+00-0.172D+00-0.248D+00 + Coeff-Com: 0.304D-01 0.989D+00 + Coeff: 0.287D+00-0.287D+00 0.722D-03-0.203D-01 0.590D-01-0.189D+00 + Coeff: 0.156D+00-0.348D-01 0.213D+00-0.142D+00-0.268D+00 0.271D+00 + Coeff: -0.129D+00-0.309D+00 0.220D+00 0.574D+00-0.172D+00-0.248D+00 + Coeff: 0.304D-01 0.989D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.83D-07 MaxDP=3.11D-05 DE=-1.14D-08 OVMax= 4.68D-05 + + Cycle 189 Pass 1 IDiag 3: + E= 89.1509510305395 Delta-E= -0.000000008880 Rises=F Damp=F + DIIS: error= 6.13D-06 at cycle 189 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.13D-06 + ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-09 BMatP= 6.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D+00-0.225D+00-0.294D-02-0.213D-01 0.547D-01-0.190D+00 + Coeff-Com: 0.166D+00-0.375D-01 0.208D+00-0.133D+00-0.264D+00 0.245D+00 + Coeff-Com: -0.226D+00-0.161D+00 0.151D+00 0.608D+00-0.184D+00-0.240D+00 + Coeff-Com: 0.156D+01-0.536D+00 + Coeff: 0.231D+00-0.225D+00-0.294D-02-0.213D-01 0.547D-01-0.190D+00 + Coeff: 0.166D+00-0.375D-01 0.208D+00-0.133D+00-0.264D+00 0.245D+00 + Coeff: -0.226D+00-0.161D+00 0.151D+00 0.608D+00-0.184D+00-0.240D+00 + Coeff: 0.156D+01-0.536D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.94D-07 MaxDP=1.46D-05 DE=-8.88D-09 OVMax= 2.18D-05 + + Cycle 190 Pass 1 IDiag 3: + E= 89.1509510367923 Delta-E= 0.000000006253 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 190 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D+00-0.502D+00 0.546D-02 0.420D-01-0.408D-02-0.158D+00 + Coeff-Com: 0.136D+00-0.123D-01 0.209D+00-0.156D+00-0.550D-01-0.395D+00 + Coeff-Com: 0.670D+00-0.891D+00 0.357D+00 0.660D+00-0.567D-01-0.341D+00 + Coeff-Com: -0.153D+01 0.254D+01 + Coeff: 0.475D+00-0.502D+00 0.546D-02 0.420D-01-0.408D-02-0.158D+00 + Coeff: 0.136D+00-0.123D-01 0.209D+00-0.156D+00-0.550D-01-0.395D+00 + Coeff: 0.670D+00-0.891D+00 0.357D+00 0.660D+00-0.567D-01-0.341D+00 + Coeff: -0.153D+01 0.254D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=2.70D-05 DE= 6.25D-09 OVMax= 2.88D-05 + + Cycle 191 Pass 1 IDiag 3: + E= 89.1509510412934 Delta-E= 0.000000004501 Rises=F Damp=F + DIIS: error= 6.11D-06 at cycle 191 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.11D-06 + ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 6.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D+00-0.430D+00 0.465D-02 0.230D-02 0.440D-01-0.175D+00 + Coeff-Com: 0.137D+00-0.244D-01 0.207D+00-0.150D+00-0.201D+00 0.127D+00 + Coeff-Com: 0.223D+00-0.669D+00 0.315D+00 0.576D+00-0.124D+00-0.294D+00 + Coeff-Com: 0.726D+00 0.291D+00 + Coeff: 0.414D+00-0.430D+00 0.465D-02 0.230D-02 0.440D-01-0.175D+00 + Coeff: 0.137D+00-0.244D-01 0.207D+00-0.150D+00-0.201D+00 0.127D+00 + Coeff: 0.223D+00-0.669D+00 0.315D+00 0.576D+00-0.124D+00-0.294D+00 + Coeff: 0.726D+00 0.291D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.12D-07 MaxDP=3.50D-05 DE= 4.50D-09 OVMax= 2.99D-05 + + Cycle 192 Pass 1 IDiag 3: + E= 89.1509510269943 Delta-E= -0.000000014299 Rises=F Damp=F + DIIS: error= 6.15D-06 at cycle 192 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 6.11D-06 + ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 6.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D+01-0.107D+01-0.401D-02 0.818D-01 0.713D-01-0.136D+00 + Coeff-Com: 0.294D-01-0.216D-01 0.526D-01 0.836D-01 0.188D+00 0.577D+00 + Coeff-Com: -0.276D+00-0.961D+00 0.176D+00 0.731D+00-0.266D+00-0.295D+00 + Coeff-Com: 0.361D+01-0.258D+01 + Coeff: 0.101D+01-0.107D+01-0.401D-02 0.818D-01 0.713D-01-0.136D+00 + Coeff: 0.294D-01-0.216D-01 0.526D-01 0.836D-01 0.188D+00 0.577D+00 + Coeff: -0.276D+00-0.961D+00 0.176D+00 0.731D+00-0.266D+00-0.295D+00 + Coeff: 0.361D+01-0.258D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.12D-07 MaxDP=7.51D-05 DE=-1.43D-08 OVMax= 7.82D-05 + + Cycle 193 Pass 1 IDiag 3: + E= 89.1509510603237 Delta-E= 0.000000033329 Rises=F Damp=F + DIIS: error= 6.10D-06 at cycle 193 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.10D-06 + ErrMax= 6.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-09 BMatP= 6.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.737D+00-0.769D+00-0.121D-01 0.916D-01 0.655D-01-0.214D+00 + Coeff-Com: 0.124D+00-0.388D-01 0.291D-01 0.650D-01 0.260D+00 0.278D+00 + Coeff-Com: -0.236D+00-0.835D+00 0.228D+00 0.674D+00-0.247D+00-0.217D+00 + Coeff-Com: -0.682D+00 0.170D+01 + Coeff: 0.737D+00-0.769D+00-0.121D-01 0.916D-01 0.655D-01-0.214D+00 + Coeff: 0.124D+00-0.388D-01 0.291D-01 0.650D-01 0.260D+00 0.278D+00 + Coeff: -0.236D+00-0.835D+00 0.228D+00 0.674D+00-0.247D+00-0.217D+00 + Coeff: -0.682D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=1.51D-05 DE= 3.33D-08 OVMax= 2.37D-05 + + Cycle 194 Pass 1 IDiag 3: + E= 89.1509510660881 Delta-E= 0.000000005764 Rises=F Damp=F + DIIS: error= 6.05D-06 at cycle 194 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.05D-06 + ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-01-0.256D-01 0.295D-01-0.618D-01-0.115D-01-0.127D+00 + Coeff-Com: 0.159D+00-0.111D-01 0.357D+00-0.322D+00-0.467D+00-0.464D+00 + Coeff-Com: 0.463D+00-0.298D-01 0.272D+00 0.571D+00-0.295D-01-0.344D+00 + Coeff-Com: -0.150D+01 0.252D+01 + Coeff: 0.217D-01-0.256D-01 0.295D-01-0.618D-01-0.115D-01-0.127D+00 + Coeff: 0.159D+00-0.111D-01 0.357D+00-0.322D+00-0.467D+00-0.464D+00 + Coeff: 0.463D+00-0.298D-01 0.272D+00 0.571D+00-0.295D-01-0.344D+00 + Coeff: -0.150D+01 0.252D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.84D-07 MaxDP=5.85D-05 DE= 5.76D-09 OVMax= 5.78D-05 + + Cycle 195 Pass 1 IDiag 3: + E= 89.1509510780061 Delta-E= 0.000000011918 Rises=F Damp=F + DIIS: error= 5.98D-06 at cycle 195 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.98D-06 + ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-09 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.505D+00-0.520D+00-0.790D-02 0.133D-01 0.889D-01-0.205D+00 + Coeff-Com: 0.126D+00-0.326D-01 0.179D+00-0.102D+00-0.231D+00 0.735D+00 + Coeff-Com: -0.130D+00-0.885D+00 0.375D+00 0.539D+00-0.217D+00-0.250D+00 + Coeff-Com: 0.143D+00 0.877D+00 + Coeff: 0.505D+00-0.520D+00-0.790D-02 0.133D-01 0.889D-01-0.205D+00 + Coeff: 0.126D+00-0.326D-01 0.179D+00-0.102D+00-0.231D+00 0.735D+00 + Coeff: -0.130D+00-0.885D+00 0.375D+00 0.539D+00-0.217D+00-0.250D+00 + Coeff: 0.143D+00 0.877D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.10D-07 MaxDP=4.42D-05 DE= 1.19D-08 OVMax= 3.87D-05 + + Cycle 196 Pass 1 IDiag 3: + E= 89.1509510616424 Delta-E= -0.000000016364 Rises=F Damp=F + DIIS: error= 6.04D-06 at cycle 196 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.98D-06 + ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 6.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.818D+00-0.856D+00-0.164D-01 0.623D-01 0.120D+00-0.222D+00 + Coeff-Com: 0.761D-01-0.301D-01 0.141D+00-0.960D-02-0.596D-01 0.112D+01 + Coeff-Com: -0.262D+00-0.143D+01 0.521D+00 0.518D+00-0.281D+00-0.237D+00 + Coeff-Com: 0.195D+01-0.924D+00 + Coeff: 0.818D+00-0.856D+00-0.164D-01 0.623D-01 0.120D+00-0.222D+00 + Coeff: 0.761D-01-0.301D-01 0.141D+00-0.960D-02-0.596D-01 0.112D+01 + Coeff: -0.262D+00-0.143D+01 0.521D+00 0.518D+00-0.281D+00-0.237D+00 + Coeff: 0.195D+01-0.924D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=2.58D-05 DE=-1.64D-08 OVMax= 3.10D-05 + + Cycle 197 Pass 1 IDiag 3: + E= 89.1509510735332 Delta-E= 0.000000011891 Rises=F Damp=F + DIIS: error= 6.03D-06 at cycle 197 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 6.03D-06 + ErrMax= 6.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 6.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D+00-0.260D+00 0.827D-02-0.599D-01 0.580D-01-0.125D+00 + Coeff-Com: 0.122D+00-0.801D-02 0.924D-01-0.941D-01-0.595D-01 0.360D-01 + Coeff-Com: -0.276D+00 0.486D-01 0.105D+00 0.510D+00-0.109D+00-0.272D+00 + Coeff-Com: -0.114D+01 0.216D+01 + Coeff: 0.267D+00-0.260D+00 0.827D-02-0.599D-01 0.580D-01-0.125D+00 + Coeff: 0.122D+00-0.801D-02 0.924D-01-0.941D-01-0.595D-01 0.360D-01 + Coeff: -0.276D+00 0.486D-01 0.105D+00 0.510D+00-0.109D+00-0.272D+00 + Coeff: -0.114D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=9.19D-06 DE= 1.19D-08 OVMax= 1.20D-05 + + Cycle 198 Pass 1 IDiag 3: + E= 89.1509510755122 Delta-E= 0.000000001979 Rises=F Damp=F + DIIS: error= 5.97D-06 at cycle 198 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.97D-06 + ErrMax= 5.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.642D+00-0.674D+00 0.125D-01 0.195D-01 0.413D-01-0.177D+00 + Coeff-Com: 0.124D+00-0.238D-01 0.235D+00-0.181D+00-0.237D+00-0.414D-02 + Coeff-Com: 0.600D+00-0.994D+00 0.396D+00 0.595D+00-0.752D-01-0.317D+00 + Coeff-Com: -0.585D+00 0.160D+01 + Coeff: 0.642D+00-0.674D+00 0.125D-01 0.195D-01 0.413D-01-0.177D+00 + Coeff: 0.124D+00-0.238D-01 0.235D+00-0.181D+00-0.237D+00-0.414D-02 + Coeff: 0.600D+00-0.994D+00 0.396D+00 0.595D+00-0.752D-01-0.317D+00 + Coeff: -0.585D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.97D-07 MaxDP=3.63D-05 DE= 1.98D-09 OVMax= 5.56D-05 + + Cycle 199 Pass 1 IDiag 3: + E= 89.1509510709029 Delta-E= -0.000000004609 Rises=F Damp=F + DIIS: error= 6.00D-06 at cycle 199 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.97D-06 + ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-09 BMatP= 6.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.549D+00 0.177D-01 0.953D-02 0.185D-01-0.204D+00 + Coeff-Com: 0.173D+00-0.160D-01 0.323D+00-0.266D+00-0.391D+00-0.150D+00 + Coeff-Com: 0.626D+00-0.777D+00 0.407D+00 0.619D+00-0.826D-01-0.300D+00 + Coeff-Com: 0.202D+01-0.100D+01 + Coeff: 0.522D+00-0.549D+00 0.177D-01 0.953D-02 0.185D-01-0.204D+00 + Coeff: 0.173D+00-0.160D-01 0.323D+00-0.266D+00-0.391D+00-0.150D+00 + Coeff: 0.626D+00-0.777D+00 0.407D+00 0.619D+00-0.826D-01-0.300D+00 + Coeff: 0.202D+01-0.100D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=3.14D-05 DE=-4.61D-09 OVMax= 4.37D-05 + + Cycle 200 Pass 1 IDiag 3: + E= 89.1509510815040 Delta-E= 0.000000010601 Rises=F Damp=F + DIIS: error= 5.96D-06 at cycle 200 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.96D-06 + ErrMax= 5.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 6.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D+00-0.165D+00-0.528D-02-0.761D-02 0.496D-01-0.192D+00 + Coeff-Com: 0.158D+00-0.249D-01 0.216D+00-0.174D+00-0.222D+00 0.230D+00 + Coeff-Com: 0.133D+00-0.572D+00 0.287D+00 0.529D+00-0.142D+00-0.280D+00 + Coeff-Com: -0.687D+00 0.170D+01 + Coeff: 0.165D+00-0.165D+00-0.528D-02-0.761D-02 0.496D-01-0.192D+00 + Coeff: 0.158D+00-0.249D-01 0.216D+00-0.174D+00-0.222D+00 0.230D+00 + Coeff: 0.133D+00-0.572D+00 0.287D+00 0.529D+00-0.142D+00-0.280D+00 + Coeff: -0.687D+00 0.170D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.68D-07 MaxDP=1.52D-05 DE= 1.06D-08 OVMax= 1.35D-05 + + Cycle 201 Pass 1 IDiag 3: + E= 89.1509510760034 Delta-E= -0.000000005501 Rises=F Damp=F + DIIS: error= 5.98D-06 at cycle 201 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.96D-06 + ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 6.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00-0.134D+00-0.153D-01-0.183D-01 0.811D-01-0.882D-01 + Coeff-Com: 0.482D-02-0.154D-01 0.137D+00-0.169D-01 0.599D-01 0.326D+00 + Coeff-Com: 0.239D+00-0.113D+01 0.394D+00 0.545D+00-0.236D+00-0.291D+00 + Coeff-Com: 0.465D+01-0.363D+01 + Coeff: 0.134D+00-0.134D+00-0.153D-01-0.183D-01 0.811D-01-0.882D-01 + Coeff: 0.482D-02-0.154D-01 0.137D+00-0.169D-01 0.599D-01 0.326D+00 + Coeff: 0.239D+00-0.113D+01 0.394D+00 0.545D+00-0.236D+00-0.291D+00 + Coeff: 0.465D+01-0.363D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.95D-07 MaxDP=2.35D-05 DE=-5.50D-09 OVMax= 2.94D-05 + + Cycle 202 Pass 1 IDiag 3: + E= 89.1509510835140 Delta-E= 0.000000007511 Rises=F Damp=F + DIIS: error= 6.00D-06 at cycle 202 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.98D-06 + ErrMax= 6.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 6.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D+00-0.300D+00-0.381D-01 0.108D+00 0.398D-01-0.196D+00 + Coeff-Com: 0.152D+00-0.780D-01-0.143D+00 0.190D+00 0.105D+01-0.896D-01 + Coeff-Com: -0.156D+01 0.352D+00 0.493D-01 0.544D+00-0.168D+00-0.222D+00 + Coeff-Com: -0.470D+01 0.571D+01 + Coeff: 0.299D+00-0.300D+00-0.381D-01 0.108D+00 0.398D-01-0.196D+00 + Coeff: 0.152D+00-0.780D-01-0.143D+00 0.190D+00 0.105D+01-0.896D-01 + Coeff: -0.156D+01 0.352D+00 0.493D-01 0.544D+00-0.168D+00-0.222D+00 + Coeff: -0.470D+01 0.571D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=1.13D-04 DE= 7.51D-09 OVMax= 1.36D-04 + + Cycle 203 Pass 1 IDiag 3: + E= 89.1509511037884 Delta-E= 0.000000020274 Rises=F Damp=F + DIIS: error= 5.91D-06 at cycle 203 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.91D-06 + ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-09 BMatP= 6.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D+00-0.766D+00 0.421D-01-0.966D-01 0.452D-01 0.147D+00 + Coeff-Com: -0.191D+00 0.115D-01 0.900D-01 0.151D+00 0.109D+00-0.472D+00 + Coeff-Com: 0.734D+00-0.118D+01 0.437D+00 0.610D+00-0.309D+00-0.110D+00 + Coeff-Com: -0.106D+01 0.208D+01 + Coeff: 0.731D+00-0.766D+00 0.421D-01-0.966D-01 0.452D-01 0.147D+00 + Coeff: -0.191D+00 0.115D-01 0.900D-01 0.151D+00 0.109D+00-0.472D+00 + Coeff: 0.734D+00-0.118D+01 0.437D+00 0.610D+00-0.309D+00-0.110D+00 + Coeff: -0.106D+01 0.208D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-06 MaxDP=1.34D-04 DE= 2.03D-08 OVMax= 1.42D-04 + + Cycle 204 Pass 1 IDiag 3: + E= 89.1509511202294 Delta-E= 0.000000016441 Rises=F Damp=F + DIIS: error= 5.87D-06 at cycle 204 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.87D-06 + ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 6.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-01-0.463D-01-0.223D-01 0.986D-01-0.111D-01-0.177D+00 + Coeff-Com: 0.158D+00-0.652D-01 0.843D-01 0.547D-01 0.371D+00-0.493D-01 + Coeff-Com: -0.645D+00-0.108D+00 0.291D+00 0.380D+00-0.330D+00-0.387D-01 + Coeff-Com: -0.227D+00 0.124D+01 + Coeff: 0.370D-01-0.463D-01-0.223D-01 0.986D-01-0.111D-01-0.177D+00 + Coeff: 0.158D+00-0.652D-01 0.843D-01 0.547D-01 0.371D+00-0.493D-01 + Coeff: -0.645D+00-0.108D+00 0.291D+00 0.380D+00-0.330D+00-0.387D-01 + Coeff: -0.227D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.50D-07 MaxDP=3.96D-05 DE= 1.64D-08 OVMax= 5.49D-05 + + Cycle 205 Pass 1 IDiag 3: + E= 89.1509511172344 Delta-E= -0.000000002995 Rises=F Damp=F + DIIS: error= 5.77D-06 at cycle 205 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.77D-06 + ErrMax= 5.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 5.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-01-0.792D-01 0.928D-03 0.134D-01 0.627D-03-0.104D+00 + Coeff-Com: 0.903D-01-0.281D-01 0.179D+00-0.460D-01-0.491D-01-0.184D+00 + Coeff-Com: 0.643D-01-0.364D+00 0.359D+00 0.421D+00-0.234D+00-0.133D+00 + Coeff-Com: 0.178D+00 0.843D+00 + Coeff: 0.735D-01-0.792D-01 0.928D-03 0.134D-01 0.627D-03-0.104D+00 + Coeff: 0.903D-01-0.281D-01 0.179D+00-0.460D-01-0.491D-01-0.184D+00 + Coeff: 0.643D-01-0.364D+00 0.359D+00 0.421D+00-0.234D+00-0.133D+00 + Coeff: 0.178D+00 0.843D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.53D-07 MaxDP=2.77D-05 DE=-2.99D-09 OVMax= 4.79D-05 + + Cycle 206 Pass 1 IDiag 3: + E= 89.1509511171453 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 206 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-09 BMatP= 5.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-01-0.534D-01 0.522D-02 0.223D-02-0.313D-02-0.923D-01 + Coeff-Com: 0.821D-01-0.226D-01 0.199D+00-0.647D-01-0.126D+00-0.236D+00 + Coeff-Com: 0.192D+00-0.382D+00 0.369D+00 0.418D+00-0.219D+00-0.137D+00 + Coeff-Com: 0.110D+01-0.818D-01 + Coeff: 0.488D-01-0.534D-01 0.522D-02 0.223D-02-0.313D-02-0.923D-01 + Coeff: 0.821D-01-0.226D-01 0.199D+00-0.647D-01-0.126D+00-0.236D+00 + Coeff: 0.192D+00-0.382D+00 0.369D+00 0.418D+00-0.219D+00-0.137D+00 + Coeff: 0.110D+01-0.818D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=3.82D-06 DE=-8.91D-11 OVMax= 7.67D-06 + + Cycle 207 Pass 1 IDiag 3: + E= 89.1509511160393 Delta-E= -0.000000001106 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 207 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 5.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.610D-01-0.739D-01-0.423D-02 0.574D-01-0.334D-01-0.162D+00 + Coeff-Com: 0.152D+00-0.184D-01 0.231D+00-0.110D+00 0.110D+00-0.574D+00 + Coeff-Com: 0.369D+00-0.584D+00 0.285D+00 0.586D+00-0.112D+00-0.190D+00 + Coeff-Com: -0.257D+00 0.127D+01 + Coeff: 0.610D-01-0.739D-01-0.423D-02 0.574D-01-0.334D-01-0.162D+00 + Coeff: 0.152D+00-0.184D-01 0.231D+00-0.110D+00 0.110D+00-0.574D+00 + Coeff: 0.369D+00-0.584D+00 0.285D+00 0.586D+00-0.112D+00-0.190D+00 + Coeff: -0.257D+00 0.127D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=3.17D-05 DE=-1.11D-09 OVMax= 5.39D-05 + + Cycle 208 Pass 1 IDiag 3: + E= 89.1509511129252 Delta-E= -0.000000003114 Rises=F Damp=F + DIIS: error= 5.76D-06 at cycle 208 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.76D-06 + ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-09 BMatP= 5.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.403D+00 0.415D+00-0.174D-01 0.642D-01-0.815D-01-0.236D+00 + Coeff-Com: 0.283D+00-0.454D-01 0.350D+00-0.233D+00 0.257D-01-0.108D+01 + Coeff-Com: 0.741D+00-0.600D+00 0.406D+00 0.618D+00-0.586D-01-0.160D+00 + Coeff-Com: 0.266D+01-0.165D+01 + Coeff: -0.403D+00 0.415D+00-0.174D-01 0.642D-01-0.815D-01-0.236D+00 + Coeff: 0.283D+00-0.454D-01 0.350D+00-0.233D+00 0.257D-01-0.108D+01 + Coeff: 0.741D+00-0.600D+00 0.406D+00 0.618D+00-0.586D-01-0.160D+00 + Coeff: 0.266D+01-0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.09D-07 MaxDP=3.55D-05 DE=-3.11D-09 OVMax= 5.49D-05 + + Cycle 209 Pass 1 IDiag 3: + E= 89.1509511305976 Delta-E= 0.000000017672 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 209 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.70D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 5.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.716D-01 0.453D-01 0.966D-02 0.712D-01-0.828D-01-0.145D+00 + Coeff-Com: 0.146D+00-0.197D-01 0.433D+00-0.235D+00-0.499D+00-0.198D+00 + Coeff-Com: 0.664D+00-0.589D+00 0.221D+00 0.655D+00-0.251D+00-0.166D+00 + Coeff-Com: -0.867D+00 0.188D+01 + Coeff: -0.716D-01 0.453D-01 0.966D-02 0.712D-01-0.828D-01-0.145D+00 + Coeff: 0.146D+00-0.197D-01 0.433D+00-0.235D+00-0.499D+00-0.198D+00 + Coeff: 0.664D+00-0.589D+00 0.221D+00 0.655D+00-0.251D+00-0.166D+00 + Coeff: -0.867D+00 0.188D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.98D-07 MaxDP=2.93D-05 DE= 1.77D-08 OVMax= 2.51D-05 + + Cycle 210 Pass 1 IDiag 3: + E= 89.1509511397526 Delta-E= 0.000000009155 Rises=F Damp=F + DIIS: error= 5.73D-06 at cycle 210 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.70D-06 + ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 5.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-01 0.218D-01-0.189D-01 0.264D-01 0.102D-01-0.157D+00 + Coeff-Com: 0.143D+00-0.271D-01 0.117D+00-0.213D-01 0.213D+00-0.246D+00 + Coeff-Com: -0.125D+00-0.276D+00 0.293D+00 0.367D+00-0.145D+00-0.175D+00 + Coeff-Com: -0.300D+00 0.131D+01 + Coeff: -0.122D-01 0.218D-01-0.189D-01 0.264D-01 0.102D-01-0.157D+00 + Coeff: 0.143D+00-0.271D-01 0.117D+00-0.213D-01 0.213D+00-0.246D+00 + Coeff: -0.125D+00-0.276D+00 0.293D+00 0.367D+00-0.145D+00-0.175D+00 + Coeff: -0.300D+00 0.131D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.13D-07 MaxDP=2.02D-05 DE= 9.15D-09 OVMax= 3.45D-05 + + Cycle 211 Pass 1 IDiag 1: + E= 89.1509511336435 Delta-E= -0.000000006109 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 211 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D+00 0.118D+00-0.270D-01 0.526D-01-0.133D-01-0.159D+00 + Coeff-Com: 0.154D+00-0.308D-01 0.120D+00-0.106D-01 0.293D+00-0.363D+00 + Coeff-Com: -0.476D-01-0.339D+00 0.266D+00 0.426D+00-0.166D+00-0.179D+00 + Coeff-Com: 0.163D+01-0.613D+00 + Coeff: -0.107D+00 0.118D+00-0.270D-01 0.526D-01-0.133D-01-0.159D+00 + Coeff: 0.154D+00-0.308D-01 0.120D+00-0.106D-01 0.293D+00-0.363D+00 + Coeff: -0.476D-01-0.339D+00 0.266D+00 0.426D+00-0.166D+00-0.179D+00 + Coeff: 0.163D+01-0.613D+00 + RMSDP=1.49D-07 MaxDP=1.02D-05 DE=-6.11D-09 OVMax= 3.45D-05 + + Cycle 212 Pass 1 IDiag 3: + E= 89.1509511361537 Delta-E= 0.000000002510 Rises=F Damp=F + DIIS: error= 5.69D-06 at cycle 212 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.68D-06 + ErrMax= 5.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 5.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D+00-0.229D+00 0.632D-02 0.662D-01-0.761D-01-0.109D+00 + Coeff-Com: 0.122D+00-0.157D-01 0.258D+00-0.164D+00 0.174D+00-0.841D+00 + Coeff-Com: 0.615D+00-0.637D+00 0.194D+00 0.776D+00-0.993D-01-0.252D+00 + Coeff-Com: -0.122D+01 0.223D+01 + Coeff: 0.203D+00-0.229D+00 0.632D-02 0.662D-01-0.761D-01-0.109D+00 + Coeff: 0.122D+00-0.157D-01 0.258D+00-0.164D+00 0.174D+00-0.841D+00 + Coeff: 0.615D+00-0.637D+00 0.194D+00 0.776D+00-0.993D-01-0.252D+00 + Coeff: -0.122D+01 0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.13D-07 MaxDP=2.21D-05 DE= 2.51D-09 OVMax= 3.54D-05 + + Cycle 213 Pass 1 IDiag 3: + E= 89.1509511358854 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 5.72D-06 at cycle 213 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.69D-06 + ErrMax= 5.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-09 BMatP= 5.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.232D+00-0.260D+00 0.335D-01 0.172D-01-0.624D-01-0.130D+00 + Coeff-Com: 0.131D+00 0.322D-02 0.373D+00-0.256D+00-0.975D-01-0.890D+00 + Coeff-Com: 0.558D+00-0.352D+00 0.323D+00 0.659D+00-0.988D-01-0.188D+00 + Coeff-Com: 0.246D+01-0.145D+01 + Coeff: 0.232D+00-0.260D+00 0.335D-01 0.172D-01-0.624D-01-0.130D+00 + Coeff: 0.131D+00 0.322D-02 0.373D+00-0.256D+00-0.975D-01-0.890D+00 + Coeff: 0.558D+00-0.352D+00 0.323D+00 0.659D+00-0.988D-01-0.188D+00 + Coeff: 0.246D+01-0.145D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.44D-07 MaxDP=1.54D-05 DE=-2.68D-10 OVMax= 2.18D-05 + + Cycle 214 Pass 1 IDiag 3: + E= 89.1509511365985 Delta-E= 0.000000000713 Rises=F Damp=F + DIIS: error= 5.68D-06 at cycle 214 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.68D-06 + ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-09 BMatP= 5.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.810D-01-0.891D-01-0.159D-01 0.580D-01-0.223D-01-0.164D+00 + Coeff-Com: 0.153D+00-0.334D-01 0.233D+00-0.126D+00 0.944D-02-0.448D+00 + Coeff-Com: 0.537D+00-0.692D+00 0.315D+00 0.521D+00-0.132D+00-0.192D+00 + Coeff-Com: -0.698D+00 0.171D+01 + Coeff: 0.810D-01-0.891D-01-0.159D-01 0.580D-01-0.223D-01-0.164D+00 + Coeff: 0.153D+00-0.334D-01 0.233D+00-0.126D+00 0.944D-02-0.448D+00 + Coeff: 0.537D+00-0.692D+00 0.315D+00 0.521D+00-0.132D+00-0.192D+00 + Coeff: -0.698D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.96D-07 MaxDP=1.96D-05 DE= 7.13D-10 OVMax= 3.06D-05 + + Cycle 215 Pass 1 IDiag 3: + E= 89.1509511277609 Delta-E= -0.000000008838 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 215 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.68D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 5.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.633D-01-0.807D-01-0.489D-01 0.160D+00-0.689D-01-0.157D+00 + Coeff-Com: 0.147D+00-0.618D-01 0.201D+00-0.690D-02 0.150D+00-0.583D+00 + Coeff-Com: 0.805D+00-0.111D+01 0.403D+00 0.565D+00-0.212D+00-0.172D+00 + Coeff-Com: 0.372D+01-0.271D+01 + Coeff: 0.633D-01-0.807D-01-0.489D-01 0.160D+00-0.689D-01-0.157D+00 + Coeff: 0.147D+00-0.618D-01 0.201D+00-0.690D-02 0.150D+00-0.583D+00 + Coeff: 0.805D+00-0.111D+01 0.403D+00 0.565D+00-0.212D+00-0.172D+00 + Coeff: 0.372D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.92D-07 MaxDP=4.67D-05 DE=-8.84D-09 OVMax= 7.49D-05 + + Cycle 216 Pass 1 IDiag 3: + E= 89.1509511490613 Delta-E= 0.000000021300 Rises=F Damp=F + DIIS: error= 5.70D-06 at cycle 216 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.70D-06 + ErrMax= 5.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-09 BMatP= 5.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D+00-0.212D+00-0.123D-01 0.148D+00-0.885D-01-0.903D-01 + Coeff-Com: 0.741D-01-0.128D-01 0.859D-01 0.687D-01 0.612D+00-0.725D+00 + Coeff-Com: 0.271D-01-0.518D+00 0.212D+00 0.602D+00-0.198D+00-0.161D+00 + Coeff-Com: -0.129D+01 0.230D+01 + Coeff: 0.178D+00-0.212D+00-0.123D-01 0.148D+00-0.885D-01-0.903D-01 + Coeff: 0.741D-01-0.128D-01 0.859D-01 0.687D-01 0.612D+00-0.725D+00 + Coeff: 0.271D-01-0.518D+00 0.212D+00 0.602D+00-0.198D+00-0.161D+00 + Coeff: -0.129D+01 0.230D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-07 MaxDP=5.14D-05 DE= 2.13D-08 OVMax= 5.32D-05 + + Cycle 217 Pass 1 IDiag 3: + E= 89.1509511687591 Delta-E= 0.000000019698 Rises=F Damp=F + DIIS: error= 5.65D-06 at cycle 217 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.65D-06 + ErrMax= 5.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D+00-0.145D+00-0.155D-02 0.433D-01-0.113D-01-0.132D+00 + Coeff-Com: 0.101D+00-0.267D-01 0.284D+00-0.869D-01-0.297D+00-0.751D-01 + Coeff-Com: 0.257D+00-0.388D+00 0.197D+00 0.491D+00-0.229D+00-0.122D+00 + Coeff-Com: -0.122D+01 0.223D+01 + Coeff: 0.129D+00-0.145D+00-0.155D-02 0.433D-01-0.113D-01-0.132D+00 + Coeff: 0.101D+00-0.267D-01 0.284D+00-0.869D-01-0.297D+00-0.751D-01 + Coeff: 0.257D+00-0.388D+00 0.197D+00 0.491D+00-0.229D+00-0.122D+00 + Coeff: -0.122D+01 0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.25D-07 MaxDP=5.42D-05 DE= 1.97D-08 OVMax= 4.81D-05 + + Cycle 218 Pass 1 IDiag 3: + E= 89.1509511854356 Delta-E= 0.000000016676 Rises=F Damp=F + DIIS: error= 5.58D-06 at cycle 218 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.58D-06 + ErrMax= 5.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D+00-0.301D+00-0.798D-02 0.604D-01 0.112D-01-0.119D+00 + Coeff-Com: 0.747D-01-0.323D-01 0.106D+00 0.348D-01 0.949D-01 0.280D+00 + Coeff-Com: -0.426D+00-0.407D+00 0.352D+00 0.300D+00-0.197D+00-0.118D+00 + Coeff-Com: -0.469D+00 0.148D+01 + Coeff: 0.281D+00-0.301D+00-0.798D-02 0.604D-01 0.112D-01-0.119D+00 + Coeff: 0.747D-01-0.323D-01 0.106D+00 0.348D-01 0.949D-01 0.280D+00 + Coeff: -0.426D+00-0.407D+00 0.352D+00 0.300D+00-0.197D+00-0.118D+00 + Coeff: -0.469D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.12D-07 MaxDP=2.08D-05 DE= 1.67D-08 OVMax= 3.72D-05 + + Cycle 219 Pass 1 IDiag 3: + E= 89.1509511833528 Delta-E= -0.000000002083 Rises=F Damp=F + DIIS: error= 5.51D-06 at cycle 219 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.51D-06 + ErrMax= 5.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D+00-0.157D+00-0.480D-02 0.221D-01 0.146D-01-0.127D+00 + Coeff-Com: 0.943D-01-0.203D-01 0.175D+00-0.507D-01-0.411D-01-0.602D-01 + Coeff-Com: -0.359D-01-0.323D+00 0.274D+00 0.413D+00-0.180D+00-0.157D+00 + Coeff-Com: 0.237D+00 0.778D+00 + Coeff: 0.149D+00-0.157D+00-0.480D-02 0.221D-01 0.146D-01-0.127D+00 + Coeff: 0.943D-01-0.203D-01 0.175D+00-0.507D-01-0.411D-01-0.602D-01 + Coeff: -0.359D-01-0.323D+00 0.274D+00 0.413D+00-0.180D+00-0.157D+00 + Coeff: 0.237D+00 0.778D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.92D-07 MaxDP=1.85D-05 DE=-2.08D-09 OVMax= 3.10D-05 + + Cycle 220 Pass 1 IDiag 3: + E= 89.1509511782433 Delta-E= -0.000000005110 Rises=F Damp=F + DIIS: error= 5.50D-06 at cycle 220 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.50D-06 + ErrMax= 5.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-09 BMatP= 5.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D+00-0.114D+00-0.279D-02 0.119D-01 0.168D-01-0.129D+00 + Coeff-Com: 0.960D-01-0.172D-01 0.189D+00-0.566D-01-0.644D-01-0.192D+00 + Coeff-Com: 0.476D-01-0.265D+00 0.250D+00 0.447D+00-0.194D+00-0.147D+00 + Coeff-Com: 0.167D+01-0.651D+00 + Coeff: 0.110D+00-0.114D+00-0.279D-02 0.119D-01 0.168D-01-0.129D+00 + Coeff: 0.960D-01-0.172D-01 0.189D+00-0.566D-01-0.644D-01-0.192D+00 + Coeff: 0.476D-01-0.265D+00 0.250D+00 0.447D+00-0.194D+00-0.147D+00 + Coeff: 0.167D+01-0.651D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=8.80D-06 DE=-5.11D-09 OVMax= 1.39D-05 + + Cycle 221 Pass 1 IDiag 3: + E= 89.1509511820850 Delta-E= 0.000000003842 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 221 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 5.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D-01-0.795D-01-0.571D-02 0.559D-01-0.388D-01-0.144D+00 + Coeff-Com: 0.142D+00-0.187D-01 0.220D+00-0.129D+00 0.127D+00-0.697D+00 + Coeff-Com: 0.661D+00-0.790D+00 0.321D+00 0.618D+00-0.809D-01-0.237D+00 + Coeff-Com: -0.117D+01 0.218D+01 + Coeff: 0.661D-01-0.795D-01-0.571D-02 0.559D-01-0.388D-01-0.144D+00 + Coeff: 0.142D+00-0.187D-01 0.220D+00-0.129D+00 0.127D+00-0.697D+00 + Coeff: 0.661D+00-0.790D+00 0.321D+00 0.618D+00-0.809D-01-0.237D+00 + Coeff: -0.117D+01 0.218D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.08D-07 MaxDP=2.83D-05 DE= 3.84D-09 OVMax= 4.39D-05 + + Cycle 222 Pass 1 IDiag 3: + E= 89.1509511841705 Delta-E= 0.000000002085 Rises=F Damp=F + DIIS: error= 5.46D-06 at cycle 222 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.46D-06 + ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 5.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.568D-01-0.636D-01-0.622D-02 0.315D-01-0.158D-01-0.137D+00 + Coeff-Com: 0.129D+00-0.191D-01 0.214D+00-0.119D+00 0.242D-01-0.430D+00 + Coeff-Com: 0.362D+00-0.548D+00 0.327D+00 0.493D+00-0.104D+00-0.205D+00 + Coeff-Com: 0.123D+01-0.223D+00 + Coeff: 0.568D-01-0.636D-01-0.622D-02 0.315D-01-0.158D-01-0.137D+00 + Coeff: 0.129D+00-0.191D-01 0.214D+00-0.119D+00 0.242D-01-0.430D+00 + Coeff: 0.362D+00-0.548D+00 0.327D+00 0.493D+00-0.104D+00-0.205D+00 + Coeff: 0.123D+01-0.223D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.88D-07 MaxDP=2.61D-05 DE= 2.09D-09 OVMax= 2.36D-05 + + Cycle 223 Pass 1 IDiag 3: + E= 89.1509511773311 Delta-E= -0.000000006839 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 223 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.46D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 5.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D+00-0.800D+00-0.506D-03 0.601D-01 0.647D-01-0.846D-01 + Coeff-Com: -0.874D-02-0.169D-01-0.142D-01 0.153D+00 0.311D+00 0.445D+00 + Coeff-Com: -0.382D+00-0.713D+00 0.109D+00 0.545D+00-0.230D+00-0.211D+00 + Coeff-Com: 0.283D+01-0.182D+01 + Coeff: 0.756D+00-0.800D+00-0.506D-03 0.601D-01 0.647D-01-0.846D-01 + Coeff: -0.874D-02-0.169D-01-0.142D-01 0.153D+00 0.311D+00 0.445D+00 + Coeff: -0.382D+00-0.713D+00 0.109D+00 0.545D+00-0.230D+00-0.211D+00 + Coeff: 0.283D+01-0.182D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.42D-07 MaxDP=2.14D-05 DE=-6.84D-09 OVMax= 3.91D-05 + + Cycle 224 Pass 1 IDiag 3: + E= 89.1509511819067 Delta-E= 0.000000004576 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 224 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 5.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.198D+00-0.192D+00-0.136D-01-0.464D-02 0.679D-01-0.146D+00 + Coeff-Com: 0.106D+00-0.253D-01 0.459D-01 0.362D-02 0.104D+00 0.127D+00 + Coeff-Com: -0.214D+00-0.343D+00 0.210D+00 0.340D+00-0.117D+00-0.156D+00 + Coeff-Com: -0.486D+00 0.149D+01 + Coeff: 0.198D+00-0.192D+00-0.136D-01-0.464D-02 0.679D-01-0.146D+00 + Coeff: 0.106D+00-0.253D-01 0.459D-01 0.362D-02 0.104D+00 0.127D+00 + Coeff: -0.214D+00-0.343D+00 0.210D+00 0.340D+00-0.117D+00-0.156D+00 + Coeff: -0.486D+00 0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.89D-07 MaxDP=2.48D-05 DE= 4.58D-09 OVMax= 3.49D-05 + + Cycle 225 Pass 1 IDiag 3: + E= 89.1509511719296 Delta-E= -0.000000009977 Rises=F Damp=F + DIIS: error= 5.43D-06 at cycle 225 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.43D-06 + ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D+00-0.114D+00-0.215D-01 0.210D-01 0.469D-01-0.157D+00 + Coeff-Com: 0.125D+00-0.294D-01 0.582D-01-0.409D-02 0.113D+00 0.454D-01 + Coeff-Com: -0.134D+00-0.378D+00 0.212D+00 0.378D+00-0.125D+00-0.165D+00 + Coeff-Com: 0.142D+01-0.416D+00 + Coeff: 0.121D+00-0.114D+00-0.215D-01 0.210D-01 0.469D-01-0.157D+00 + Coeff: 0.125D+00-0.294D-01 0.582D-01-0.409D-02 0.113D+00 0.454D-01 + Coeff: -0.134D+00-0.378D+00 0.212D+00 0.378D+00-0.125D+00-0.165D+00 + Coeff: 0.142D+01-0.416D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.41D-07 MaxDP=1.63D-05 DE=-9.98D-09 OVMax= 3.05D-05 + + Cycle 226 Pass 1 IDiag 3: + E= 89.1509511740214 Delta-E= 0.000000002092 Rises=F Damp=F + DIIS: error= 5.44D-06 at cycle 226 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.43D-06 + ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.245D+00 0.151D-01-0.296D-01 0.344D-01-0.115D+00 + Coeff-Com: 0.897D-01-0.824D-02 0.210D+00-0.140D+00-0.266D+00 0.699D-01 + Coeff-Com: 0.138D+00-0.310D+00 0.205D+00 0.401D+00-0.110D+00-0.183D+00 + Coeff-Com: 0.174D+00 0.835D+00 + Coeff: 0.235D+00-0.245D+00 0.151D-01-0.296D-01 0.344D-01-0.115D+00 + Coeff: 0.897D-01-0.824D-02 0.210D+00-0.140D+00-0.266D+00 0.699D-01 + Coeff: 0.138D+00-0.310D+00 0.205D+00 0.401D+00-0.110D+00-0.183D+00 + Coeff: 0.174D+00 0.835D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.21D-05 DE= 2.09D-09 OVMax= 2.98D-05 + + Cycle 227 Pass 1 IDiag 3: + E= 89.1509511635950 Delta-E= -0.000000010426 Rises=F Damp=F + DIIS: error= 5.47D-06 at cycle 227 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.44D-06 + ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-09 BMatP= 5.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.557D+00-0.606D+00 0.554D-01-0.174D-01-0.989D-02-0.690D-01 + Coeff-Com: 0.340D-01 0.177D-01 0.319D+00-0.192D+00-0.387D+00-0.172D+00 + Coeff-Com: 0.351D+00-0.210D+00 0.124D+00 0.510D+00-0.124D+00-0.188D+00 + Coeff-Com: 0.300D+01-0.200D+01 + Coeff: 0.557D+00-0.606D+00 0.554D-01-0.174D-01-0.989D-02-0.690D-01 + Coeff: 0.340D-01 0.177D-01 0.319D+00-0.192D+00-0.387D+00-0.172D+00 + Coeff: 0.351D+00-0.210D+00 0.124D+00 0.510D+00-0.124D+00-0.188D+00 + Coeff: 0.300D+01-0.200D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.95D-07 MaxDP=5.75D-05 DE=-1.04D-08 OVMax= 5.63D-05 + + Cycle 228 Pass 1 IDiag 3: + E= 89.1509511871800 Delta-E= 0.000000023585 Rises=F Damp=F + DIIS: error= 5.44D-06 at cycle 228 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.44D-06 + ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-09 BMatP= 5.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.847D-01-0.851D-01-0.421D-01 0.898D-01-0.633D-03-0.132D+00 + Coeff-Com: 0.890D-01-0.229D-01 0.104D+00-0.710D-03 0.495D-01-0.240D+00 + Coeff-Com: 0.320D+00-0.644D+00 0.336D+00 0.386D+00-0.131D+00-0.167D+00 + Coeff-Com: -0.549D+00 0.156D+01 + Coeff: 0.847D-01-0.851D-01-0.421D-01 0.898D-01-0.633D-03-0.132D+00 + Coeff: 0.890D-01-0.229D-01 0.104D+00-0.710D-03 0.495D-01-0.240D+00 + Coeff: 0.320D+00-0.644D+00 0.336D+00 0.386D+00-0.131D+00-0.167D+00 + Coeff: -0.549D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=6.49D-06 DE= 2.36D-08 OVMax= 9.89D-06 + + Cycle 229 Pass 1 IDiag 3: + E= 89.1509511893701 Delta-E= 0.000000002190 Rises=F Damp=F + DIIS: error= 5.41D-06 at cycle 229 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.41D-06 + ErrMax= 5.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D+00-0.260D+00 0.268D-01-0.221D-01 0.100D-01-0.103D+00 + Coeff-Com: 0.855D-01-0.216D-02 0.209D+00-0.156D+00-0.860D-01-0.139D+00 + Coeff-Com: 0.128D+00-0.317D+00 0.182D+00 0.526D+00-0.978D-01-0.241D+00 + Coeff-Com: -0.542D+00 0.156D+01 + Coeff: 0.242D+00-0.260D+00 0.268D-01-0.221D-01 0.100D-01-0.103D+00 + Coeff: 0.855D-01-0.216D-02 0.209D+00-0.156D+00-0.860D-01-0.139D+00 + Coeff: 0.128D+00-0.317D+00 0.182D+00 0.526D+00-0.978D-01-0.241D+00 + Coeff: -0.542D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=2.56D-05 DE= 2.19D-09 OVMax= 4.51D-05 + + Cycle 230 Pass 1 IDiag 3: + E= 89.1509511875965 Delta-E= -0.000000001774 Rises=F Damp=F + DIIS: error= 5.42D-06 at cycle 230 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.41D-06 + ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.683D-01 0.549D-01 0.354D-01-0.159D-01-0.476D-01-0.110D+00 + Coeff-Com: 0.124D+00 0.597D-02 0.323D+00-0.265D+00-0.156D+00-0.538D+00 + Coeff-Com: 0.318D+00-0.104D+00 0.189D+00 0.553D+00-0.581D-01-0.259D+00 + Coeff-Com: 0.242D+01-0.140D+01 + Coeff: -0.683D-01 0.549D-01 0.354D-01-0.159D-01-0.476D-01-0.110D+00 + Coeff: 0.124D+00 0.597D-02 0.323D+00-0.265D+00-0.156D+00-0.538D+00 + Coeff: 0.318D+00-0.104D+00 0.189D+00 0.553D+00-0.581D-01-0.259D+00 + Coeff: 0.242D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.77D-07 MaxDP=2.33D-05 DE=-1.77D-09 OVMax= 3.41D-05 + + Cycle 231 Pass 1 IDiag 3: + E= 89.1509511980003 Delta-E= 0.000000010404 Rises=F Damp=F + DIIS: error= 5.38D-06 at cycle 231 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.38D-06 + ErrMax= 5.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D+00 0.239D+00-0.154D-01-0.247D-01-0.104D-02-0.129D+00 + Coeff-Com: 0.152D+00-0.320D-01 0.296D+00-0.207D+00-0.495D+00 0.204D+00 + Coeff-Com: 0.363D+00-0.443D+00 0.346D+00 0.277D+00-0.131D+00-0.189D+00 + Coeff-Com: -0.105D+01 0.206D+01 + Coeff: -0.221D+00 0.239D+00-0.154D-01-0.247D-01-0.104D-02-0.129D+00 + Coeff: 0.152D+00-0.320D-01 0.296D+00-0.207D+00-0.495D+00 0.204D+00 + Coeff: 0.363D+00-0.443D+00 0.346D+00 0.277D+00-0.131D+00-0.189D+00 + Coeff: -0.105D+01 0.206D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.20D-08 MaxDP=5.83D-06 DE= 1.04D-08 OVMax= 8.74D-06 + + Cycle 232 Pass 1 IDiag 3: + E= 89.1509511999820 Delta-E= 0.000000001982 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 232 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D+00-0.138D+00 0.261D-03 0.203D-01-0.275D-03-0.120D+00 + Coeff-Com: 0.114D+00-0.169D-01 0.797D-01-0.625D-01 0.301D+00-0.385D+00 + Coeff-Com: 0.393D-01-0.427D+00 0.157D+00 0.586D+00-0.553D-01-0.233D+00 + Coeff-Com: -0.668D+00 0.168D+01 + Coeff: 0.134D+00-0.138D+00 0.261D-03 0.203D-01-0.275D-03-0.120D+00 + Coeff: 0.114D+00-0.169D-01 0.797D-01-0.625D-01 0.301D+00-0.385D+00 + Coeff: 0.393D-01-0.427D+00 0.157D+00 0.586D+00-0.553D-01-0.233D+00 + Coeff: -0.668D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.78D-07 MaxDP=2.21D-05 DE= 1.98D-09 OVMax= 3.87D-05 + + Cycle 233 Pass 1 IDiag 3: + E= 89.1509511945287 Delta-E= -0.000000005453 Rises=F Damp=F + DIIS: error= 5.37D-06 at cycle 233 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.37D-06 + ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 5.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.181D+00-0.146D-01 0.278D-01-0.314D-01-0.122D+00 + Coeff-Com: 0.149D+00-0.325D-01 0.109D+00-0.725D-01 0.319D+00-0.538D+00 + Coeff-Com: 0.110D+00-0.444D+00 0.259D+00 0.535D+00-0.649D-01-0.210D+00 + Coeff-Com: 0.223D+01-0.122D+01 + Coeff: -0.169D+00 0.181D+00-0.146D-01 0.278D-01-0.314D-01-0.122D+00 + Coeff: 0.149D+00-0.325D-01 0.109D+00-0.725D-01 0.319D+00-0.538D+00 + Coeff: 0.110D+00-0.444D+00 0.259D+00 0.535D+00-0.649D-01-0.210D+00 + Coeff: 0.223D+01-0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.90D-07 MaxDP=2.33D-05 DE=-5.45D-09 OVMax= 4.08D-05 + + Cycle 234 Pass 1 IDiag 3: + E= 89.1509512019156 Delta-E= 0.000000007387 Rises=F Damp=F + DIIS: error= 5.34D-06 at cycle 234 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.34D-06 + ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 5.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D+00-0.161D+00 0.168D-03 0.296D-01-0.321D-01-0.637D-01 + Coeff-Com: 0.512D-01-0.467D-02 0.228D+00-0.126D+00 0.327D-01-0.372D+00 + Coeff-Com: 0.306D+00-0.516D+00 0.216D+00 0.615D+00-0.110D+00-0.248D+00 + Coeff-Com: -0.103D+01 0.204D+01 + Coeff: 0.144D+00-0.161D+00 0.168D-03 0.296D-01-0.321D-01-0.637D-01 + Coeff: 0.512D-01-0.467D-02 0.228D+00-0.126D+00 0.327D-01-0.372D+00 + Coeff: 0.306D+00-0.516D+00 0.216D+00 0.615D+00-0.110D+00-0.248D+00 + Coeff: -0.103D+01 0.204D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=7.64D-06 DE= 7.39D-09 OVMax= 1.19D-05 + + Cycle 235 Pass 1 IDiag 3: + E= 89.1509512036837 Delta-E= 0.000000001768 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 235 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.34D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 5.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.984D-01-0.991D-01-0.108D-01 0.147D-01 0.123D-01-0.123D+00 + Coeff-Com: 0.109D+00-0.211D-01 0.147D+00-0.932D-01 0.278D-01-0.841D-01 + Coeff-Com: 0.179D+00-0.536D+00 0.235D+00 0.453D+00-0.880D-01-0.229D+00 + Coeff-Com: 0.192D+00 0.818D+00 + Coeff: 0.984D-01-0.991D-01-0.108D-01 0.147D-01 0.123D-01-0.123D+00 + Coeff: 0.109D+00-0.211D-01 0.147D+00-0.932D-01 0.278D-01-0.841D-01 + Coeff: 0.179D+00-0.536D+00 0.235D+00 0.453D+00-0.880D-01-0.229D+00 + Coeff: 0.192D+00 0.818D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=1.82D-05 DE= 1.77D-09 OVMax= 2.84D-05 + + Cycle 236 Pass 1 IDiag 3: + E= 89.1509511947052 Delta-E= -0.000000008979 Rises=F Damp=F + DIIS: error= 5.39D-06 at cycle 236 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.39D-06 + ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 5.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.106D+00 0.111D+00-0.390D-01 0.898D-01-0.481D-01-0.128D+00 + Coeff-Com: 0.138D+00-0.379D-01 0.123D+00-0.423D-01 0.272D+00-0.425D+00 + Coeff-Com: 0.446D+00-0.824D+00 0.339D+00 0.431D+00-0.810D-01-0.227D+00 + Coeff-Com: 0.306D+01-0.205D+01 + Coeff: -0.106D+00 0.111D+00-0.390D-01 0.898D-01-0.481D-01-0.128D+00 + Coeff: 0.138D+00-0.379D-01 0.123D+00-0.423D-01 0.272D+00-0.425D+00 + Coeff: 0.446D+00-0.824D+00 0.339D+00 0.431D+00-0.810D-01-0.227D+00 + Coeff: 0.306D+01-0.205D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.00D-07 MaxDP=4.56D-05 DE=-8.98D-09 OVMax= 5.53D-05 + + Cycle 237 Pass 1 IDiag 3: + E= 89.1509512146704 Delta-E= 0.000000019965 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 237 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D+00-0.317D+00-0.796D-02 0.804D-01-0.450D-01-0.570D-01 + Coeff-Com: 0.355D-01-0.597D-02 0.139D+00-0.369D-01 0.166D+00-0.311D+00 + Coeff-Com: 0.219D+00-0.552D+00 0.185D+00 0.560D+00-0.109D+00-0.244D+00 + Coeff-Com: -0.553D+00 0.156D+01 + Coeff: 0.290D+00-0.317D+00-0.796D-02 0.804D-01-0.450D-01-0.570D-01 + Coeff: 0.355D-01-0.597D-02 0.139D+00-0.369D-01 0.166D+00-0.311D+00 + Coeff: 0.219D+00-0.552D+00 0.185D+00 0.560D+00-0.109D+00-0.244D+00 + Coeff: -0.553D+00 0.156D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.47D-05 DE= 2.00D-08 OVMax= 1.30D-05 + + Cycle 238 Pass 1 IDiag 3: + E= 89.1509512183884 Delta-E= 0.000000003718 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 238 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-01-0.200D-01-0.152D-01-0.210D-02 0.310D-01-0.154D+00 + Coeff-Com: 0.141D+00-0.287D-01 0.146D+00-0.105D+00 0.713D-02-0.423D-01 + Coeff-Com: 0.177D+00-0.522D+00 0.252D+00 0.396D+00-0.687D-01-0.233D+00 + Coeff-Com: -0.646D+00 0.166D+01 + Coeff: 0.300D-01-0.200D-01-0.152D-01-0.210D-02 0.310D-01-0.154D+00 + Coeff: 0.141D+00-0.287D-01 0.146D+00-0.105D+00 0.713D-02-0.423D-01 + Coeff: 0.177D+00-0.522D+00 0.252D+00 0.396D+00-0.687D-01-0.233D+00 + Coeff: -0.646D+00 0.166D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.43D-07 MaxDP=2.22D-05 DE= 3.72D-09 OVMax= 3.51D-05 + + Cycle 239 Pass 1 IDiag 3: + E= 89.1509512140419 Delta-E= -0.000000004346 Rises=F Damp=F + DIIS: error= 5.32D-06 at cycle 239 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.32D-06 + ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D+00 0.183D+00-0.251D-01 0.337D-01-0.200D-01-0.142D+00 + Coeff-Com: 0.150D+00-0.279D-01 0.174D+00-0.116D+00 0.993D-01-0.320D+00 + Coeff-Com: 0.380D+00-0.617D+00 0.290D+00 0.419D+00-0.563D-01-0.248D+00 + Coeff-Com: 0.201D+01-0.100D+01 + Coeff: -0.169D+00 0.183D+00-0.251D-01 0.337D-01-0.200D-01-0.142D+00 + Coeff: 0.150D+00-0.279D-01 0.174D+00-0.116D+00 0.993D-01-0.320D+00 + Coeff: 0.380D+00-0.617D+00 0.290D+00 0.419D+00-0.563D-01-0.248D+00 + Coeff: 0.201D+01-0.100D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.99D-05 DE=-4.35D-09 OVMax= 2.99D-05 + + Cycle 240 Pass 1 IDiag 3: + E= 89.1509512195398 Delta-E= 0.000000005498 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 240 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.32D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D+00-0.196D+00 0.779D-02 0.326D-01-0.152D-01-0.105D+00 + Coeff-Com: 0.812D-01-0.110D-01 0.206D+00-0.126D+00-0.433D-01-0.432D-01 + Coeff-Com: 0.187D+00-0.529D+00 0.212D+00 0.510D+00-0.108D+00-0.247D+00 + Coeff-Com: -0.955D+00 0.197D+01 + Coeff: 0.177D+00-0.196D+00 0.779D-02 0.326D-01-0.152D-01-0.105D+00 + Coeff: 0.812D-01-0.110D-01 0.206D+00-0.126D+00-0.433D-01-0.432D-01 + Coeff: 0.187D+00-0.529D+00 0.212D+00 0.510D+00-0.108D+00-0.247D+00 + Coeff: -0.955D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=7.69D-06 DE= 5.50D-09 OVMax= 1.38D-05 + + Cycle 241 Pass 1 IDiag 1: + E= 89.1509512180155 Delta-E= -0.000000001524 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 241 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.398D+00-0.431D+00 0.211D-01 0.194D-01 0.638D-02-0.883D-01 + Coeff-Com: 0.424D-01-0.393D-02 0.201D+00-0.113D+00-0.890D-01 0.843D-01 + Coeff-Com: 0.373D-01-0.423D+00 0.160D+00 0.534D+00-0.119D+00-0.249D+00 + Coeff-Com: 0.185D+01-0.835D+00 + Coeff: 0.398D+00-0.431D+00 0.211D-01 0.194D-01 0.638D-02-0.883D-01 + Coeff: 0.424D-01-0.393D-02 0.201D+00-0.113D+00-0.890D-01 0.843D-01 + Coeff: 0.373D-01-0.423D+00 0.160D+00 0.534D+00-0.119D+00-0.249D+00 + Coeff: 0.185D+01-0.835D+00 + RMSDP=2.08D-07 MaxDP=1.63D-05 DE=-1.52D-09 OVMax= 1.38D-05 + + Cycle 242 Pass 1 IDiag 3: + E= 89.1509512136508 Delta-E= -0.000000004365 Rises=F Damp=F + DIIS: error= 5.36D-06 at cycle 242 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.36D-06 + ErrMax= 5.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D+00-0.169D+00-0.135D-01 0.103D-01 0.272D-01-0.130D+00 + Coeff-Com: 0.113D+00-0.231D-01 0.115D+00-0.737D-01 0.185D-01 0.279D-01 + Coeff-Com: 0.109D+00-0.528D+00 0.223D+00 0.434D+00-0.963D-01-0.223D+00 + Coeff-Com: 0.122D+01-0.209D+00 + Coeff: 0.170D+00-0.169D+00-0.135D-01 0.103D-01 0.272D-01-0.130D+00 + Coeff: 0.113D+00-0.231D-01 0.115D+00-0.737D-01 0.185D-01 0.279D-01 + Coeff: 0.109D+00-0.528D+00 0.223D+00 0.434D+00-0.963D-01-0.223D+00 + Coeff: 0.122D+01-0.209D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=1.47D-05 DE=-4.36D-09 OVMax= 1.34D-05 + + Cycle 243 Pass 1 IDiag 3: + E= 89.1509512086150 Delta-E= -0.000000005036 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 243 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.35D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D+00 0.384D+00-0.678D-01 0.623D-01 0.158D-01-0.177D+00 + Coeff-Com: 0.173D+00-0.540D-01 0.264D-01 0.812D-02 0.295D+00-0.345D+00 + Coeff-Com: 0.377D+00-0.791D+00 0.325D+00 0.375D+00-0.709D-01-0.195D+00 + Coeff-Com: 0.371D+01-0.271D+01 + Coeff: -0.344D+00 0.384D+00-0.678D-01 0.623D-01 0.158D-01-0.177D+00 + Coeff: 0.173D+00-0.540D-01 0.264D-01 0.812D-02 0.295D+00-0.345D+00 + Coeff: 0.377D+00-0.791D+00 0.325D+00 0.375D+00-0.709D-01-0.195D+00 + Coeff: 0.371D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.60D-07 MaxDP=3.03D-05 DE=-5.04D-09 OVMax= 4.44D-05 + + Cycle 244 Pass 1 IDiag 3: + E= 89.1509512131288 Delta-E= 0.000000004514 Rises=F Damp=F + DIIS: error= 5.31D-06 at cycle 244 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.31D-06 + ErrMax= 5.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 5.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00-0.304D+00 0.270D-01 0.772D-03-0.248D-01-0.545D-01 + Coeff-Com: 0.602D-01-0.593D-02 0.187D+00-0.147D+00-0.853D-01-0.282D+00 + Coeff-Com: 0.350D+00-0.378D+00 0.119D+00 0.579D+00-0.555D-01-0.274D+00 + Coeff-Com: -0.494D+00 0.150D+01 + Coeff: 0.278D+00-0.304D+00 0.270D-01 0.772D-03-0.248D-01-0.545D-01 + Coeff: 0.602D-01-0.593D-02 0.187D+00-0.147D+00-0.853D-01-0.282D+00 + Coeff: 0.350D+00-0.378D+00 0.119D+00 0.579D+00-0.555D-01-0.274D+00 + Coeff: -0.494D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.97D-07 MaxDP=3.63D-05 DE= 4.51D-09 OVMax= 5.46D-05 + + Cycle 245 Pass 1 IDiag 3: + E= 89.1509512099246 Delta-E= -0.000000003204 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 245 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.31D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.321D+00-0.354D+00 0.395D-01-0.178D-02-0.299D-01-0.677D-01 + Coeff-Com: 0.695D-01 0.149D-02 0.221D+00-0.172D+00-0.967D-01-0.299D+00 + Coeff-Com: 0.253D+00-0.267D+00 0.990D-01 0.599D+00-0.664D-01-0.259D+00 + Coeff-Com: 0.154D+01-0.531D+00 + Coeff: 0.321D+00-0.354D+00 0.395D-01-0.178D-02-0.299D-01-0.677D-01 + Coeff: 0.695D-01 0.149D-02 0.221D+00-0.172D+00-0.967D-01-0.299D+00 + Coeff: 0.253D+00-0.267D+00 0.990D-01 0.599D+00-0.664D-01-0.259D+00 + Coeff: 0.154D+01-0.531D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.48D-07 MaxDP=3.21D-05 DE=-3.20D-09 OVMax= 4.71D-05 + + Cycle 246 Pass 1 IDiag 3: + E= 89.1509512102375 Delta-E= 0.000000000313 Rises=F Damp=F + DIIS: error= 5.33D-06 at cycle 246 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D-01-0.717D-01-0.212D-01 0.627D-02 0.350D-01-0.119D+00 + Coeff-Com: 0.104D+00-0.285D-01 0.871D-01-0.632D-01 0.548D-02-0.305D-02 + Coeff-Com: 0.269D+00-0.652D+00 0.235D+00 0.426D+00-0.590D-01-0.238D+00 + Coeff-Com: 0.398D+00 0.610D+00 + Coeff: 0.802D-01-0.717D-01-0.212D-01 0.627D-02 0.350D-01-0.119D+00 + Coeff: 0.104D+00-0.285D-01 0.871D-01-0.632D-01 0.548D-02-0.305D-02 + Coeff: 0.269D+00-0.652D+00 0.235D+00 0.426D+00-0.590D-01-0.238D+00 + Coeff: 0.398D+00 0.610D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=2.84D-05 DE= 3.13D-10 OVMax= 4.26D-05 + + Cycle 247 Pass 1 IDiag 3: + E= 89.1509511990671 Delta-E= -0.000000011170 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 247 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.33D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.869D-01 0.110D+00-0.683D-01 0.785D-01 0.118D-01-0.144D+00 + Coeff-Com: 0.139D+00-0.540D-01 0.316D-01 0.362D-01 0.145D+00-0.177D+00 + Coeff-Com: 0.551D+00-0.104D+01 0.399D+00 0.362D+00-0.108D+00-0.188D+00 + Coeff-Com: 0.274D+01-0.174D+01 + Coeff: -0.869D-01 0.110D+00-0.683D-01 0.785D-01 0.118D-01-0.144D+00 + Coeff: 0.139D+00-0.540D-01 0.316D-01 0.362D-01 0.145D+00-0.177D+00 + Coeff: 0.551D+00-0.104D+01 0.399D+00 0.362D+00-0.108D+00-0.188D+00 + Coeff: 0.274D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.33D-07 MaxDP=6.11D-05 DE=-1.12D-08 OVMax= 9.03D-05 + + Cycle 248 Pass 1 IDiag 3: + E= 89.1509512160255 Delta-E= 0.000000016958 Rises=F Damp=F + DIIS: error= 5.30D-06 at cycle 248 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.30D-06 + ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.26D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D+00-0.368D+00 0.144D-01 0.615D-01-0.371D-01-0.106D+00 + Coeff-Com: 0.804D-01 0.189D-01 0.149D+00-0.732D-01 0.339D+00-0.331D+00 + Coeff-Com: -0.146D+00-0.293D+00 0.101D+00 0.574D+00-0.121D+00-0.206D+00 + Coeff-Com: -0.959D+00 0.197D+01 + Coeff: 0.333D+00-0.368D+00 0.144D-01 0.615D-01-0.371D-01-0.106D+00 + Coeff: 0.804D-01 0.189D-01 0.149D+00-0.732D-01 0.339D+00-0.331D+00 + Coeff: -0.146D+00-0.293D+00 0.101D+00 0.574D+00-0.121D+00-0.206D+00 + Coeff: -0.959D+00 0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.92D-07 MaxDP=3.61D-05 DE= 1.70D-08 OVMax= 5.01D-05 + + Cycle 249 Pass 1 IDiag 3: + E= 89.1509512264520 Delta-E= 0.000000010426 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 249 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.27D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D+00-0.153D+00-0.284D-01 0.289D-01 0.463D-01-0.141D+00 + Coeff-Com: 0.101D+00-0.324D-01 0.892D-01-0.688D-02 0.996D-02 0.102D+00 + Coeff-Com: 0.202D+00-0.755D+00 0.248D+00 0.444D+00-0.116D+00-0.206D+00 + Coeff-Com: -0.277D+00 0.129D+01 + Coeff: 0.157D+00-0.153D+00-0.284D-01 0.289D-01 0.463D-01-0.141D+00 + Coeff: 0.101D+00-0.324D-01 0.892D-01-0.688D-02 0.996D-02 0.102D+00 + Coeff: 0.202D+00-0.755D+00 0.248D+00 0.444D+00-0.116D+00-0.206D+00 + Coeff: -0.277D+00 0.129D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=1.55D-05 DE= 1.04D-08 OVMax= 2.83D-05 + + Cycle 250 Pass 1 IDiag 3: + E= 89.1509512197690 Delta-E= -0.000000006683 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 250 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D+00-0.157D+00-0.375D-01 0.559D-01 0.292D-01-0.133D+00 + Coeff-Com: 0.968D-01-0.340D-01 0.724D-01 0.189D-01 0.105D+00 0.441D-01 + Coeff-Com: 0.242D+00-0.867D+00 0.255D+00 0.461D+00-0.999D-01-0.223D+00 + Coeff-Com: 0.173D+01-0.713D+00 + Coeff: 0.159D+00-0.157D+00-0.375D-01 0.559D-01 0.292D-01-0.133D+00 + Coeff: 0.968D-01-0.340D-01 0.724D-01 0.189D-01 0.105D+00 0.441D-01 + Coeff: 0.242D+00-0.867D+00 0.255D+00 0.461D+00-0.999D-01-0.223D+00 + Coeff: 0.173D+01-0.713D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.98D-07 MaxDP=1.11D-05 DE=-6.68D-09 OVMax= 2.04D-05 + + Cycle 251 Pass 1 IDiag 3: + E= 89.1509512228586 Delta-E= 0.000000003090 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 251 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.26D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D+00-0.202D+00 0.457D-02-0.711D-02 0.142D-01-0.920D-01 + Coeff-Com: 0.767D-01-0.532D-02 0.148D+00-0.990D-01 0.455D-01-0.144D-01 + Coeff-Com: -0.635D-01-0.335D+00 0.213D+00 0.441D+00-0.959D-01-0.234D+00 + Coeff-Com: -0.135D+01 0.236D+01 + Coeff: 0.193D+00-0.202D+00 0.457D-02-0.711D-02 0.142D-01-0.920D-01 + Coeff: 0.767D-01-0.532D-02 0.148D+00-0.990D-01 0.455D-01-0.144D-01 + Coeff: -0.635D-01-0.335D+00 0.213D+00 0.441D+00-0.959D-01-0.234D+00 + Coeff: -0.135D+01 0.236D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.85D-07 MaxDP=2.79D-05 DE= 3.09D-09 OVMax= 4.25D-05 + + Cycle 252 Pass 1 IDiag 3: + E= 89.1509512190651 Delta-E= -0.000000003794 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 252 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.27D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.276D+00-0.303D+00 0.303D-01-0.900D-02 0.528D-02-0.836D-01 + Coeff-Com: 0.507D-01 0.160D-01 0.177D+00-0.106D+00 0.102D+00-0.151D+00 + Coeff-Com: -0.102D+00-0.227D+00 0.155D+00 0.505D+00-0.143D+00-0.206D+00 + Coeff-Com: 0.297D+01-0.196D+01 + Coeff: 0.276D+00-0.303D+00 0.303D-01-0.900D-02 0.528D-02-0.836D-01 + Coeff: 0.507D-01 0.160D-01 0.177D+00-0.106D+00 0.102D+00-0.151D+00 + Coeff: -0.102D+00-0.227D+00 0.155D+00 0.505D+00-0.143D+00-0.206D+00 + Coeff: 0.297D+01-0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.80D-07 MaxDP=6.30D-05 DE=-3.79D-09 OVMax= 9.99D-05 + + Cycle 253 Pass 1 IDiag 3: + E= 89.1509512236580 Delta-E= 0.000000004593 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 253 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.25D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.977D-01-0.896D-01-0.207D-01 0.346D-02 0.440D-01-0.143D+00 + Coeff-Com: 0.116D+00-0.223D-01 0.115D+00-0.573D-01 0.733D-02 0.237D-01 + Coeff-Com: 0.641D-01-0.498D+00 0.236D+00 0.426D+00-0.128D+00-0.183D+00 + Coeff-Com: 0.147D+00 0.861D+00 + Coeff: 0.977D-01-0.896D-01-0.207D-01 0.346D-02 0.440D-01-0.143D+00 + Coeff: 0.116D+00-0.223D-01 0.115D+00-0.573D-01 0.733D-02 0.237D-01 + Coeff: 0.641D-01-0.498D+00 0.236D+00 0.426D+00-0.128D+00-0.183D+00 + Coeff: 0.147D+00 0.861D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=2.89D-05 DE= 4.59D-09 OVMax= 3.76D-05 + + Cycle 254 Pass 1 IDiag 3: + E= 89.1509512120092 Delta-E= -0.000000011649 Rises=F Damp=F + DIIS: error= 5.27D-06 at cycle 254 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.25D-06 + ErrMax= 5.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-01 0.399D-02-0.406D-01 0.239D-01 0.418D-01-0.156D+00 + Coeff-Com: 0.130D+00-0.294D-01 0.958D-01-0.203D-01 0.784D-01-0.381D-01 + Coeff-Com: 0.104D+00-0.600D+00 0.261D+00 0.445D+00-0.156D+00-0.163D+00 + Coeff-Com: 0.161D+01-0.602D+00 + Coeff: 0.128D-01 0.399D-02-0.406D-01 0.239D-01 0.418D-01-0.156D+00 + Coeff: 0.130D+00-0.294D-01 0.958D-01-0.203D-01 0.784D-01-0.381D-01 + Coeff: 0.104D+00-0.600D+00 0.261D+00 0.445D+00-0.156D+00-0.163D+00 + Coeff: 0.161D+01-0.602D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=2.44D-05 DE=-1.16D-08 OVMax= 3.64D-05 + + Cycle 255 Pass 1 IDiag 3: + E= 89.1509512178372 Delta-E= 0.000000005828 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 255 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D+00-0.173D+00-0.118D-01 0.469D-01-0.173D-01-0.117D+00 + Coeff-Com: 0.105D+00-0.135D-01 0.155D+00-0.633D-01 0.160D+00-0.403D+00 + Coeff-Com: 0.139D+00-0.383D+00 0.226D+00 0.480D+00-0.118D+00-0.186D+00 + Coeff-Com: -0.187D+01 0.289D+01 + Coeff: 0.161D+00-0.173D+00-0.118D-01 0.469D-01-0.173D-01-0.117D+00 + Coeff: 0.105D+00-0.135D-01 0.155D+00-0.633D-01 0.160D+00-0.403D+00 + Coeff: 0.139D+00-0.383D+00 0.226D+00 0.480D+00-0.118D+00-0.186D+00 + Coeff: -0.187D+01 0.289D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=2.47D-05 DE= 5.83D-09 OVMax= 3.25D-05 + + Cycle 256 Pass 1 IDiag 3: + E= 89.1509512245857 Delta-E= 0.000000006748 Rises=F Damp=F + DIIS: error= 5.22D-06 at cycle 256 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.22D-06 + ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D+00-0.151D+00-0.181D-01 0.264D-01 0.420D-01-0.150D+00 + Coeff-Com: 0.994D-01-0.195D-01 0.143D+00-0.581D-01-0.987D-01 0.103D+00 + Coeff-Com: 0.121D+00-0.518D+00 0.249D+00 0.394D+00-0.155D+00-0.168D+00 + Coeff-Com: -0.412D+00 0.142D+01 + Coeff: 0.149D+00-0.151D+00-0.181D-01 0.264D-01 0.420D-01-0.150D+00 + Coeff: 0.994D-01-0.195D-01 0.143D+00-0.581D-01-0.987D-01 0.103D+00 + Coeff: 0.121D+00-0.518D+00 0.249D+00 0.394D+00-0.155D+00-0.168D+00 + Coeff: -0.412D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.33D-07 MaxDP=1.88D-05 DE= 6.75D-09 OVMax= 3.37D-05 + + Cycle 257 Pass 1 IDiag 3: + E= 89.1509512169596 Delta-E= -0.000000007626 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 257 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.22D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.160D+00-0.168D+00-0.242D-01 0.544D-01 0.213D-01-0.140D+00 + Coeff-Com: 0.916D-01-0.180D-01 0.145D+00-0.473D-01-0.109D-01-0.375D-01 + Coeff-Com: 0.222D+00-0.623D+00 0.251D+00 0.463D+00-0.164D+00-0.190D+00 + Coeff-Com: 0.207D+01-0.105D+01 + Coeff: 0.160D+00-0.168D+00-0.242D-01 0.544D-01 0.213D-01-0.140D+00 + Coeff: 0.916D-01-0.180D-01 0.145D+00-0.473D-01-0.109D-01-0.375D-01 + Coeff: 0.222D+00-0.623D+00 0.251D+00 0.463D+00-0.164D+00-0.190D+00 + Coeff: 0.207D+01-0.105D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.84D-07 MaxDP=2.18D-05 DE=-7.63D-09 OVMax= 3.99D-05 + + Cycle 258 Pass 1 IDiag 3: + E= 89.1509512242001 Delta-E= 0.000000007240 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 258 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.209D+00-0.217D+00-0.128D-01 0.328D-01 0.190D-01-0.128D+00 + Coeff-Com: 0.914D-01-0.132D-01 0.130D+00-0.574D-01 0.410D-01-0.724D-01 + Coeff-Com: 0.143D+00-0.528D+00 0.247D+00 0.412D+00-0.103D+00-0.204D+00 + Coeff-Com: -0.700D+00 0.171D+01 + Coeff: 0.209D+00-0.217D+00-0.128D-01 0.328D-01 0.190D-01-0.128D+00 + Coeff: 0.914D-01-0.132D-01 0.130D+00-0.574D-01 0.410D-01-0.724D-01 + Coeff: 0.143D+00-0.528D+00 0.247D+00 0.412D+00-0.103D+00-0.204D+00 + Coeff: -0.700D+00 0.171D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.33D-07 MaxDP=2.14D-05 DE= 7.24D-09 OVMax= 3.27D-05 + + Cycle 259 Pass 1 IDiag 3: + E= 89.1509512198363 Delta-E= -0.000000004364 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 259 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.243D+00-0.104D-01 0.244D-01 0.278D-01-0.115D+00 + Coeff-Com: 0.674D-01-0.538D-02 0.115D+00-0.320D-01 0.784D-01-0.472D-01 + Coeff-Com: 0.353D-01-0.464D+00 0.242D+00 0.385D+00-0.118D+00-0.184D+00 + Coeff-Com: 0.196D+01-0.950D+00 + Coeff: 0.235D+00-0.243D+00-0.104D-01 0.244D-01 0.278D-01-0.115D+00 + Coeff: 0.674D-01-0.538D-02 0.115D+00-0.320D-01 0.784D-01-0.472D-01 + Coeff: 0.353D-01-0.464D+00 0.242D+00 0.385D+00-0.118D+00-0.184D+00 + Coeff: 0.196D+01-0.950D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.68D-05 DE=-4.36D-09 OVMax= 4.66D-05 + + Cycle 260 Pass 1 IDiag 3: + E= 89.1509512181883 Delta-E= -0.000000001648 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 260 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D+00-0.116D+00-0.524D-02-0.471D-02 0.401D-01-0.155D+00 + Coeff-Com: 0.128D+00-0.229D-01 0.157D+00-0.107D+00-0.119D+00 0.555D-01 + Coeff-Com: 0.101D+00-0.408D+00 0.236D+00 0.379D+00-0.105D+00-0.179D+00 + Coeff-Com: 0.679D+00 0.329D+00 + Coeff: 0.118D+00-0.116D+00-0.524D-02-0.471D-02 0.401D-01-0.155D+00 + Coeff: 0.128D+00-0.229D-01 0.157D+00-0.107D+00-0.119D+00 0.555D-01 + Coeff: 0.101D+00-0.408D+00 0.236D+00 0.379D+00-0.105D+00-0.179D+00 + Coeff: 0.679D+00 0.329D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.91D-07 MaxDP=3.39D-05 DE=-1.65D-09 OVMax= 5.34D-05 + + Cycle 261 Pass 1 IDiag 3: + E= 89.1509512092916 Delta-E= -0.000000008897 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 261 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D+00 0.119D+00-0.569D-02-0.236D-02 0.217D-01-0.181D+00 + Coeff-Com: 0.166D+00-0.255D-01 0.199D+00-0.105D+00-0.209D-01-0.106D+00 + Coeff-Com: -0.202D-01-0.286D+00 0.224D+00 0.394D+00-0.164D+00-0.103D+00 + Coeff-Com: 0.306D+01-0.205D+01 + Coeff: -0.108D+00 0.119D+00-0.569D-02-0.236D-02 0.217D-01-0.181D+00 + Coeff: 0.166D+00-0.255D-01 0.199D+00-0.105D+00-0.209D-01-0.106D+00 + Coeff: -0.202D-01-0.286D+00 0.224D+00 0.394D+00-0.164D+00-0.103D+00 + Coeff: 0.306D+01-0.205D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.15D-07 MaxDP=8.46D-05 DE=-8.90D-09 OVMax= 1.31D-04 + + Cycle 262 Pass 1 IDiag 3: + E= 89.1509512260627 Delta-E= 0.000000016771 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 262 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 5.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D+00-0.208D+00-0.510D-02 0.217D-01 0.291D-01-0.609D-01 + Coeff-Com: -0.644D-02 0.132D-01 0.797D-01 0.314D-01 0.242D+00-0.305D+00 + Coeff-Com: 0.405D-02-0.376D+00 0.195D+00 0.441D+00-0.165D+00-0.133D+00 + Coeff-Com: -0.427D+00 0.144D+01 + Coeff: 0.196D+00-0.208D+00-0.510D-02 0.217D-01 0.291D-01-0.609D-01 + Coeff: -0.644D-02 0.132D-01 0.797D-01 0.314D-01 0.242D+00-0.305D+00 + Coeff: 0.405D-02-0.376D+00 0.195D+00 0.441D+00-0.165D+00-0.133D+00 + Coeff: -0.427D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=2.08D-05 DE= 1.68D-08 OVMax= 4.11D-05 + + Cycle 263 Pass 1 IDiag 3: + E= 89.1509512230832 Delta-E= -0.000000002980 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 263 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.18D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 5.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.888D-01-0.894D-01-0.810D-02 0.908D-02 0.290D-01-0.124D+00 + Coeff-Com: 0.893D-01-0.111D-01 0.125D+00-0.480D-01 0.709D-01-0.151D+00 + Coeff-Com: 0.518D-01-0.375D+00 0.253D+00 0.362D+00-0.143D+00-0.139D+00 + Coeff-Com: 0.343D+00 0.667D+00 + Coeff: 0.888D-01-0.894D-01-0.810D-02 0.908D-02 0.290D-01-0.124D+00 + Coeff: 0.893D-01-0.111D-01 0.125D+00-0.480D-01 0.709D-01-0.151D+00 + Coeff: 0.518D-01-0.375D+00 0.253D+00 0.362D+00-0.143D+00-0.139D+00 + Coeff: 0.343D+00 0.667D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.15D-07 MaxDP=2.32D-05 DE=-2.98D-09 OVMax= 3.51D-05 + + Cycle 264 Pass 1 IDiag 3: + E= 89.1509512160628 Delta-E= -0.000000007020 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 264 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.19D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-09 BMatP= 5.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.266D-02 0.788D-02-0.134D-01 0.165D-01 0.169D-01-0.147D+00 + Coeff-Com: 0.130D+00-0.198D-01 0.132D+00-0.595D-01 0.866D-01-0.178D+00 + Coeff-Com: 0.551D-01-0.382D+00 0.299D+00 0.321D+00-0.155D+00-0.116D+00 + Coeff-Com: 0.158D+01-0.570D+00 + Coeff: -0.266D-02 0.788D-02-0.134D-01 0.165D-01 0.169D-01-0.147D+00 + Coeff: 0.130D+00-0.198D-01 0.132D+00-0.595D-01 0.866D-01-0.178D+00 + Coeff: 0.551D-01-0.382D+00 0.299D+00 0.321D+00-0.155D+00-0.116D+00 + Coeff: 0.158D+01-0.570D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=1.90D-05 DE=-7.02D-09 OVMax= 2.94D-05 + + Cycle 265 Pass 1 IDiag 3: + E= 89.1509512196799 Delta-E= 0.000000003617 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 265 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 5.10D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.401D-01-0.487D-01-0.241D-02 0.319D-01-0.204D-01-0.117D+00 + Coeff-Com: 0.111D+00-0.120D-01 0.178D+00-0.959D-01 0.108D+00-0.444D+00 + Coeff-Com: 0.208D+00-0.360D+00 0.208D+00 0.469D+00-0.103D+00-0.158D+00 + Coeff-Com: -0.116D+01 0.216D+01 + Coeff: 0.401D-01-0.487D-01-0.241D-02 0.319D-01-0.204D-01-0.117D+00 + Coeff: 0.111D+00-0.120D-01 0.178D+00-0.959D-01 0.108D+00-0.444D+00 + Coeff: 0.208D+00-0.360D+00 0.208D+00 0.469D+00-0.103D+00-0.158D+00 + Coeff: -0.116D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=2.59D-05 DE= 3.62D-09 OVMax= 4.61D-05 + + Cycle 266 Pass 1 IDiag 3: + E= 89.1509512184239 Delta-E= -0.000000001256 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 266 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.18D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-01 0.157D-01-0.203D-03 0.941D-02-0.763D-02-0.138D+00 + Coeff-Com: 0.143D+00-0.223D-01 0.190D+00-0.123D+00 0.275D-01-0.380D+00 + Coeff-Com: 0.175D+00-0.285D+00 0.208D+00 0.452D+00-0.894D-01-0.166D+00 + Coeff-Com: 0.163D+01-0.618D+00 + Coeff: -0.166D-01 0.157D-01-0.203D-03 0.941D-02-0.763D-02-0.138D+00 + Coeff: 0.143D+00-0.223D-01 0.190D+00-0.123D+00 0.275D-01-0.380D+00 + Coeff: 0.175D+00-0.285D+00 0.208D+00 0.452D+00-0.894D-01-0.166D+00 + Coeff: 0.163D+01-0.618D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.46D-07 MaxDP=2.27D-05 DE=-1.26D-09 OVMax= 3.55D-05 + + Cycle 267 Pass 1 IDiag 3: + E= 89.1509512154889 Delta-E= -0.000000002935 Rises=F Damp=F + DIIS: error= 5.20D-06 at cycle 267 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.18D-06 + ErrMax= 5.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.214D+00-0.224D+00-0.739D-02 0.239D-01 0.328D-01-0.115D+00 + Coeff-Com: 0.613D-01-0.572D-02 0.126D+00-0.372D-01 0.219D-01-0.303D-01 + Coeff-Com: 0.802D-01-0.443D+00 0.243D+00 0.332D+00-0.146D+00-0.132D+00 + Coeff-Com: 0.895D+00 0.112D+00 + Coeff: 0.214D+00-0.224D+00-0.739D-02 0.239D-01 0.328D-01-0.115D+00 + Coeff: 0.613D-01-0.572D-02 0.126D+00-0.372D-01 0.219D-01-0.303D-01 + Coeff: 0.802D-01-0.443D+00 0.243D+00 0.332D+00-0.146D+00-0.132D+00 + Coeff: 0.895D+00 0.112D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=2.94D-05 DE=-2.93D-09 OVMax= 5.59D-05 + + Cycle 268 Pass 1 IDiag 3: + E= 89.1509512058492 Delta-E= -0.000000009640 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 268 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.20D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.188D+00-0.131D-01 0.501D-01-0.402D-03-0.129D+00 + Coeff-Com: 0.102D+00-0.229D-01 0.169D+00-0.727D-01-0.393D-01-0.146D+00 + Coeff-Com: 0.320D+00-0.613D+00 0.300D+00 0.403D+00-0.129D+00-0.172D+00 + Coeff-Com: 0.193D+01-0.925D+00 + Coeff: 0.175D+00-0.188D+00-0.131D-01 0.501D-01-0.402D-03-0.129D+00 + Coeff: 0.102D+00-0.229D-01 0.169D+00-0.727D-01-0.393D-01-0.146D+00 + Coeff: 0.320D+00-0.613D+00 0.300D+00 0.403D+00-0.129D+00-0.172D+00 + Coeff: 0.193D+01-0.925D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.63D-07 MaxDP=3.78D-05 DE=-9.64D-09 OVMax= 7.70D-05 + + Cycle 269 Pass 1 IDiag 3: + E= 89.1509512126195 Delta-E= 0.000000006770 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 269 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.24D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-09 BMatP= 5.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.782D-01-0.782D-01-0.985D-02 0.195D-01 0.218D-01-0.151D+00 + Coeff-Com: 0.125D+00-0.158D-01 0.139D+00-0.100D+00 0.106D-01-0.869D-01 + Coeff-Com: 0.124D+00-0.396D+00 0.222D+00 0.338D+00-0.785D-01-0.167D+00 + Coeff-Com: 0.117D+00 0.888D+00 + Coeff: 0.782D-01-0.782D-01-0.985D-02 0.195D-01 0.218D-01-0.151D+00 + Coeff: 0.125D+00-0.158D-01 0.139D+00-0.100D+00 0.106D-01-0.869D-01 + Coeff: 0.124D+00-0.396D+00 0.222D+00 0.338D+00-0.785D-01-0.167D+00 + Coeff: 0.117D+00 0.888D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.26D-07 MaxDP=2.94D-05 DE= 6.77D-09 OVMax= 3.27D-05 + + Cycle 270 Pass 1 IDiag 3: + E= 89.1509512004750 Delta-E= -0.000000012144 Rises=F Damp=F + DIIS: error= 5.25D-06 at cycle 270 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.24D-06 + ErrMax= 5.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 5.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.794D-01-0.827D-01-0.191D-01 0.594D-01-0.852D-03-0.161D+00 + Coeff-Com: 0.135D+00-0.199D-01 0.135D+00-0.873D-01 0.761D-01-0.171D+00 + Coeff-Com: 0.183D+00-0.463D+00 0.233D+00 0.342D+00-0.716D-01-0.169D+00 + Coeff-Com: 0.177D+01-0.768D+00 + Coeff: 0.794D-01-0.827D-01-0.191D-01 0.594D-01-0.852D-03-0.161D+00 + Coeff: 0.135D+00-0.199D-01 0.135D+00-0.873D-01 0.761D-01-0.171D+00 + Coeff: 0.183D+00-0.463D+00 0.233D+00 0.342D+00-0.716D-01-0.169D+00 + Coeff: 0.177D+01-0.768D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.50D-07 MaxDP=2.12D-05 DE=-1.21D-08 OVMax= 3.75D-05 + + Cycle 271 Pass 1 IDiag 1: + E= 89.1509512090252 Delta-E= 0.000000008550 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 271 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 5.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.162D+00-0.171D+00-0.118D-01 0.369D-01-0.103D-02-0.863D-01 + Coeff-Com: 0.489D-01 0.210D-02 0.146D+00-0.680D-01 0.105D+00-0.332D+00 + Coeff-Com: 0.355D+00-0.642D+00 0.286D+00 0.438D+00-0.724D-01-0.204D+00 + Coeff-Com: -0.138D+01 0.239D+01 + Coeff: 0.162D+00-0.171D+00-0.118D-01 0.369D-01-0.103D-02-0.863D-01 + Coeff: 0.489D-01 0.210D-02 0.146D+00-0.680D-01 0.105D+00-0.332D+00 + Coeff: 0.355D+00-0.642D+00 0.286D+00 0.438D+00-0.724D-01-0.204D+00 + Coeff: -0.138D+01 0.239D+01 + RMSDP=2.85D-07 MaxDP=1.98D-05 DE= 8.55D-09 OVMax= 3.75D-05 + + Cycle 272 Pass 1 IDiag 3: + E= 89.1509512140983 Delta-E= 0.000000005073 Rises=F Damp=F + DIIS: error= 5.23D-06 at cycle 272 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 5.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.729D-01-0.722D-01-0.894D-02 0.129D-01 0.206D-01-0.137D+00 + Coeff-Com: 0.121D+00-0.264D-01 0.125D+00-0.896D-01 0.336D-01-0.601D-01 + Coeff-Com: 0.109D+00-0.417D+00 0.149D+00 0.442D+00-0.676D-01-0.217D+00 + Coeff-Com: -0.623D+00 0.163D+01 + Coeff: 0.729D-01-0.722D-01-0.894D-02 0.129D-01 0.206D-01-0.137D+00 + Coeff: 0.121D+00-0.264D-01 0.125D+00-0.896D-01 0.336D-01-0.601D-01 + Coeff: 0.109D+00-0.417D+00 0.149D+00 0.442D+00-0.676D-01-0.217D+00 + Coeff: -0.623D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.14D-07 MaxDP=2.44D-05 DE= 5.07D-09 OVMax= 3.92D-05 + + Cycle 273 Pass 1 IDiag 3: + E= 89.1509512082876 Delta-E= -0.000000005811 Rises=F Damp=F + DIIS: error= 5.24D-06 at cycle 273 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.23D-06 + ErrMax= 5.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 5.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.198D+00 0.196D+00-0.166D-01 0.875D-01-0.652D-01-0.172D+00 + Coeff-Com: 0.186D+00-0.326D-01 0.220D+00-0.142D+00 0.150D+00-0.547D+00 + Coeff-Com: 0.291D+00-0.404D+00 0.208D+00 0.492D+00-0.599D-01-0.204D+00 + Coeff-Com: 0.391D+01-0.290D+01 + Coeff: -0.198D+00 0.196D+00-0.166D-01 0.875D-01-0.652D-01-0.172D+00 + Coeff: 0.186D+00-0.326D-01 0.220D+00-0.142D+00 0.150D+00-0.547D+00 + Coeff: 0.291D+00-0.404D+00 0.208D+00 0.492D+00-0.599D-01-0.204D+00 + Coeff: 0.391D+01-0.290D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.61D-07 MaxDP=6.67D-05 DE=-5.81D-09 OVMax= 1.06D-04 + + Cycle 274 Pass 1 IDiag 3: + E= 89.1509512304738 Delta-E= 0.000000022186 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 274 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.410D+00-0.454D+00 0.111D-01 0.893D-01-0.334D-01-0.856D-01 + Coeff-Com: 0.439D-01-0.507D-02 0.111D+00 0.670D-02 0.303D+00-0.372D+00 + Coeff-Com: 0.128D+00-0.515D+00 0.167D+00 0.519D+00-0.165D+00-0.170D+00 + Coeff-Com: -0.518D+00 0.153D+01 + Coeff: 0.410D+00-0.454D+00 0.111D-01 0.893D-01-0.334D-01-0.856D-01 + Coeff: 0.439D-01-0.507D-02 0.111D+00 0.670D-02 0.303D+00-0.372D+00 + Coeff: 0.128D+00-0.515D+00 0.167D+00 0.519D+00-0.165D+00-0.170D+00 + Coeff: -0.518D+00 0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.84D-05 DE= 2.22D-08 OVMax= 3.16D-05 + + Cycle 275 Pass 1 IDiag 3: + E= 89.1509512331004 Delta-E= 0.000000002627 Rises=F Damp=F + DIIS: error= 5.18D-06 at cycle 275 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.16D-06 + ErrMax= 5.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.841D-01 0.982D-01-0.244D-01 0.172D-01 0.203D-01-0.147D+00 + Coeff-Com: 0.132D+00-0.271D-01 0.129D+00-0.662D-01 0.846D-01-0.107D+00 + Coeff-Com: 0.633D-02-0.341D+00 0.225D+00 0.342D+00-0.100D+00-0.167D+00 + Coeff-Com: -0.202D+00 0.121D+01 + Coeff: -0.841D-01 0.982D-01-0.244D-01 0.172D-01 0.203D-01-0.147D+00 + Coeff: 0.132D+00-0.271D-01 0.129D+00-0.662D-01 0.846D-01-0.107D+00 + Coeff: 0.633D-02-0.341D+00 0.225D+00 0.342D+00-0.100D+00-0.167D+00 + Coeff: -0.202D+00 0.121D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=2.26D-05 DE= 2.63D-09 OVMax= 4.13D-05 + + Cycle 276 Pass 1 IDiag 3: + E= 89.1509512260282 Delta-E= -0.000000007072 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 276 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D+00 0.211D+00-0.359D-01 0.595D-01-0.809D-02-0.160D+00 + Coeff-Com: 0.147D+00-0.313D-01 0.123D+00-0.542D-01 0.234D+00-0.294D+00 + Coeff-Com: 0.364D-01-0.379D+00 0.234D+00 0.381D+00-0.926D-01-0.187D+00 + Coeff-Com: 0.188D+01-0.872D+00 + Coeff: -0.196D+00 0.211D+00-0.359D-01 0.595D-01-0.809D-02-0.160D+00 + Coeff: 0.147D+00-0.313D-01 0.123D+00-0.542D-01 0.234D+00-0.294D+00 + Coeff: 0.364D-01-0.379D+00 0.234D+00 0.381D+00-0.926D-01-0.187D+00 + Coeff: 0.188D+01-0.872D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.18D-07 MaxDP=1.75D-05 DE=-7.07D-09 OVMax= 3.00D-05 + + Cycle 277 Pass 1 IDiag 3: + E= 89.1509512339990 Delta-E= 0.000000007971 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 277 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D+00-0.477D+00 0.584D-02 0.448D-01 0.435D-02-0.822D-01 + Coeff-Com: 0.276D-01 0.337D-02 0.155D+00-0.514D-01-0.759D-02-0.549D-01 + Coeff-Com: 0.152D+00-0.494D+00 0.230D+00 0.392D+00-0.123D+00-0.181D+00 + Coeff-Com: -0.831D+00 0.184D+01 + Coeff: 0.446D+00-0.477D+00 0.584D-02 0.448D-01 0.435D-02-0.822D-01 + Coeff: 0.276D-01 0.337D-02 0.155D+00-0.514D-01-0.759D-02-0.549D-01 + Coeff: 0.152D+00-0.494D+00 0.230D+00 0.392D+00-0.123D+00-0.181D+00 + Coeff: -0.831D+00 0.184D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.09D-05 DE= 7.97D-09 OVMax= 1.53D-05 + + Cycle 278 Pass 1 IDiag 3: + E= 89.1509512316106 Delta-E= -0.000000002388 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 278 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.15D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D+00-0.309D+00 0.493D-03 0.157D-01 0.231D-01-0.103D+00 + Coeff-Com: 0.637D-01-0.743D-02 0.139D+00-0.591D-01-0.155D-01-0.104D-01 + Coeff-Com: 0.882D-01-0.429D+00 0.214D+00 0.373D+00-0.117D+00-0.171D+00 + Coeff-Com: 0.877D+00 0.133D+00 + Coeff: 0.293D+00-0.309D+00 0.493D-03 0.157D-01 0.231D-01-0.103D+00 + Coeff: 0.637D-01-0.743D-02 0.139D+00-0.591D-01-0.155D-01-0.104D-01 + Coeff: 0.882D-01-0.429D+00 0.214D+00 0.373D+00-0.117D+00-0.171D+00 + Coeff: 0.877D+00 0.133D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.70D-05 DE=-2.39D-09 OVMax= 2.45D-05 + + Cycle 279 Pass 1 IDiag 3: + E= 89.1509512242783 Delta-E= -0.000000007332 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 279 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.19D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-09 BMatP= 4.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.107D+00-0.110D+00-0.309D-01 0.828D-01-0.186D-01-0.127D+00 + Coeff-Com: 0.113D+00-0.258D-01 0.783D-01-0.161D-01 0.231D+00-0.237D+00 + Coeff-Com: 0.995D-01-0.525D+00 0.243D+00 0.409D+00-0.838D-01-0.196D+00 + Coeff-Com: 0.302D+01-0.201D+01 + Coeff: 0.107D+00-0.110D+00-0.309D-01 0.828D-01-0.186D-01-0.127D+00 + Coeff: 0.113D+00-0.258D-01 0.783D-01-0.161D-01 0.231D+00-0.237D+00 + Coeff: 0.995D-01-0.525D+00 0.243D+00 0.409D+00-0.838D-01-0.196D+00 + Coeff: 0.302D+01-0.201D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.16D-07 MaxDP=3.33D-05 DE=-7.33D-09 OVMax= 4.55D-05 + + Cycle 280 Pass 1 IDiag 3: + E= 89.1509512371022 Delta-E= 0.000000012824 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 280 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.16D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-09 BMatP= 5.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.447D+00-0.475D+00-0.603D-03 0.481D-01 0.149D-02-0.800D-01 + Coeff-Com: 0.379D-01 0.763D-02 0.106D+00-0.351D-01 0.827D-01-0.135D+00 + Coeff-Com: 0.110D+00-0.441D+00 0.161D+00 0.459D+00-0.896D-01-0.214D+00 + Coeff-Com: -0.570D+00 0.158D+01 + Coeff: 0.447D+00-0.475D+00-0.603D-03 0.481D-01 0.149D-02-0.800D-01 + Coeff: 0.379D-01 0.763D-02 0.106D+00-0.351D-01 0.827D-01-0.135D+00 + Coeff: 0.110D+00-0.441D+00 0.161D+00 0.459D+00-0.896D-01-0.214D+00 + Coeff: -0.570D+00 0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=1.75D-05 DE= 1.28D-08 OVMax= 2.81D-05 + + Cycle 281 Pass 1 IDiag 3: + E= 89.1509512357889 Delta-E= -0.000000001313 Rises=F Damp=F + DIIS: error= 5.17D-06 at cycle 281 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.16D-06 + ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 4.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.288D+00-0.303D+00-0.293D-02 0.251D-01 0.166D-01-0.104D+00 + Coeff-Com: 0.686D-01-0.239D-02 0.116D+00-0.580D-01 0.480D-01-0.103D+00 + Coeff-Com: 0.980D-01-0.405D+00 0.168D+00 0.430D+00-0.873D-01-0.202D+00 + Coeff-Com: 0.106D+01-0.551D-01 + Coeff: 0.288D+00-0.303D+00-0.293D-02 0.251D-01 0.166D-01-0.104D+00 + Coeff: 0.686D-01-0.239D-02 0.116D+00-0.580D-01 0.480D-01-0.103D+00 + Coeff: 0.980D-01-0.405D+00 0.168D+00 0.430D+00-0.873D-01-0.202D+00 + Coeff: 0.106D+01-0.551D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.91D-07 MaxDP=1.86D-05 DE=-1.31D-09 OVMax= 2.60D-05 + + Cycle 282 Pass 1 IDiag 3: + E= 89.1509512286893 Delta-E= -0.000000007100 Rises=F Damp=F + DIIS: error= 5.19D-06 at cycle 282 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.17D-06 + ErrMax= 5.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.239D+00-0.270D-01 0.479D-01 0.216D-01-0.986D-01 + Coeff-Com: 0.576D-01-0.611D-02 0.617D-01-0.128D-01 0.758D-01-0.189D-01 + Coeff-Com: 0.141D+00-0.584D+00 0.244D+00 0.370D+00-0.660D-01-0.212D+00 + Coeff-Com: 0.250D+01-0.149D+01 + Coeff: 0.235D+00-0.239D+00-0.270D-01 0.479D-01 0.216D-01-0.986D-01 + Coeff: 0.576D-01-0.611D-02 0.617D-01-0.128D-01 0.758D-01-0.189D-01 + Coeff: 0.141D+00-0.584D+00 0.244D+00 0.370D+00-0.660D-01-0.212D+00 + Coeff: 0.250D+01-0.149D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.68D-07 MaxDP=2.48D-05 DE=-7.10D-09 OVMax= 4.34D-05 + + Cycle 283 Pass 1 IDiag 3: + E= 89.1509512366711 Delta-E= 0.000000007982 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 283 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.335D+00-0.348D+00-0.299D-02 0.136D-01 0.365D-01-0.962D-01 + Coeff-Com: 0.508D-01-0.197D-02 0.959D-01-0.606D-01-0.837D-01 0.117D+00 + Coeff-Com: 0.536D-01-0.386D+00 0.153D+00 0.396D+00-0.606D-01-0.221D+00 + Coeff-Com: -0.386D+00 0.140D+01 + Coeff: 0.335D+00-0.348D+00-0.299D-02 0.136D-01 0.365D-01-0.962D-01 + Coeff: 0.508D-01-0.197D-02 0.959D-01-0.606D-01-0.837D-01 0.117D+00 + Coeff: 0.536D-01-0.386D+00 0.153D+00 0.396D+00-0.606D-01-0.221D+00 + Coeff: -0.386D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.76D-07 MaxDP=2.19D-05 DE= 7.98D-09 OVMax= 3.32D-05 + + Cycle 284 Pass 1 IDiag 3: + E= 89.1509512300154 Delta-E= -0.000000006656 Rises=F Damp=F + DIIS: error= 5.16D-06 at cycle 284 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.15D-06 + ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D+00-0.443D+00 0.197D-02 0.540D-01-0.698D-02-0.706D-01 + Coeff-Com: 0.248D-01 0.682D-02 0.117D+00-0.336D-01 0.454D-01-0.989D-01 + Coeff-Com: 0.108D-01-0.293D+00 0.115D+00 0.442D+00-0.888D-01-0.205D+00 + Coeff-Com: 0.316D+01-0.215D+01 + Coeff: 0.413D+00-0.443D+00 0.197D-02 0.540D-01-0.698D-02-0.706D-01 + Coeff: 0.248D-01 0.682D-02 0.117D+00-0.336D-01 0.454D-01-0.989D-01 + Coeff: 0.108D-01-0.293D+00 0.115D+00 0.442D+00-0.888D-01-0.205D+00 + Coeff: 0.316D+01-0.215D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.91D-07 MaxDP=5.34D-05 DE=-6.66D-09 OVMax= 8.20D-05 + + Cycle 285 Pass 1 IDiag 3: + E= 89.1509512420480 Delta-E= 0.000000012033 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 285 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 5.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.195D+00-0.217D-01 0.528D-01 0.115D-01-0.108D+00 + Coeff-Com: 0.740D-01-0.504D-02 0.469D-01 0.190D-01 0.225D+00-0.154D+00 + Coeff-Com: 0.449D-01-0.486D+00 0.176D+00 0.388D+00-0.942D-01-0.173D+00 + Coeff-Com: -0.927D+00 0.194D+01 + Coeff: 0.189D+00-0.195D+00-0.217D-01 0.528D-01 0.115D-01-0.108D+00 + Coeff: 0.740D-01-0.504D-02 0.469D-01 0.190D-01 0.225D+00-0.154D+00 + Coeff: 0.449D-01-0.486D+00 0.176D+00 0.388D+00-0.942D-01-0.173D+00 + Coeff: -0.927D+00 0.194D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=3.40D-05 DE= 1.20D-08 OVMax= 5.59D-05 + + Cycle 286 Pass 1 IDiag 3: + E= 89.1509512441598 Delta-E= 0.000000002112 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 286 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D+00-0.232D+00-0.566D-02 0.116D-01 0.407D-01-0.116D+00 + Coeff-Com: 0.656D-01-0.426D-02 0.107D+00-0.435D-01 0.543D-01 0.508D-01 + Coeff-Com: -0.260D-01-0.427D+00 0.181D+00 0.392D+00-0.110D+00-0.172D+00 + Coeff-Com: -0.671D-01 0.108D+01 + Coeff: 0.224D+00-0.232D+00-0.566D-02 0.116D-01 0.407D-01-0.116D+00 + Coeff: 0.656D-01-0.426D-02 0.107D+00-0.435D-01 0.543D-01 0.508D-01 + Coeff: -0.260D-01-0.427D+00 0.181D+00 0.392D+00-0.110D+00-0.172D+00 + Coeff: -0.671D-01 0.108D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.42D-07 MaxDP=1.90D-05 DE= 2.11D-09 OVMax= 3.34D-05 + + Cycle 287 Pass 1 IDiag 3: + E= 89.1509512352795 Delta-E= -0.000000008880 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 287 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D+00-0.363D+00-0.356D-02 0.512D-01 0.180D-01-0.879D-01 + Coeff-Com: 0.176D-01 0.142D-01 0.851D-01-0.512D-02 0.250D+00-0.531D-01 + Coeff-Com: -0.890D-01-0.517D+00 0.181D+00 0.451D+00-0.104D+00-0.196D+00 + Coeff-Com: 0.227D+01-0.126D+01 + Coeff: 0.340D+00-0.363D+00-0.356D-02 0.512D-01 0.180D-01-0.879D-01 + Coeff: 0.176D-01 0.142D-01 0.851D-01-0.512D-02 0.250D+00-0.531D-01 + Coeff: -0.890D-01-0.517D+00 0.181D+00 0.451D+00-0.104D+00-0.196D+00 + Coeff: 0.227D+01-0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.51D-07 MaxDP=2.97D-05 DE=-8.88D-09 OVMax= 3.81D-05 + + Cycle 288 Pass 1 IDiag 3: + E= 89.1509512478506 Delta-E= 0.000000012571 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 288 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 4.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D+00-0.223D+00-0.253D-01 0.653D-01 0.122D-01-0.991D-01 + Coeff-Com: 0.452D-01-0.393D-02 0.829D-01-0.279D-02 0.612D-01-0.465D-01 + Coeff-Com: 0.137D+00-0.535D+00 0.200D+00 0.400D+00-0.119D+00-0.172D+00 + Coeff-Com: -0.752D+00 0.176D+01 + Coeff: 0.213D+00-0.223D+00-0.253D-01 0.653D-01 0.122D-01-0.991D-01 + Coeff: 0.452D-01-0.393D-02 0.829D-01-0.279D-02 0.612D-01-0.465D-01 + Coeff: 0.137D+00-0.535D+00 0.200D+00 0.400D+00-0.119D+00-0.172D+00 + Coeff: -0.752D+00 0.176D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.87D-08 MaxDP=6.33D-06 DE= 1.26D-08 OVMax= 9.55D-06 + + Cycle 289 Pass 1 IDiag 3: + E= 89.1509512475641 Delta-E= -0.000000000286 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 289 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 4.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.657D-01-0.626D-01-0.208D-02-0.969D-02 0.263D-01-0.128D+00 + Coeff-Com: 0.113D+00-0.164D-01 0.135D+00-0.108D+00 0.303D-01-0.157D+00 + Coeff-Com: 0.115D+00-0.359D+00 0.187D+00 0.431D+00-0.627D-01-0.207D+00 + Coeff-Com: -0.424D+00 0.143D+01 + Coeff: 0.657D-01-0.626D-01-0.208D-02-0.969D-02 0.263D-01-0.128D+00 + Coeff: 0.113D+00-0.164D-01 0.135D+00-0.108D+00 0.303D-01-0.157D+00 + Coeff: 0.115D+00-0.359D+00 0.187D+00 0.431D+00-0.627D-01-0.207D+00 + Coeff: -0.424D+00 0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=2.34D-05 DE=-2.86D-10 OVMax= 4.16D-05 + + Cycle 290 Pass 1 IDiag 3: + E= 89.1509512411003 Delta-E= -0.000000006464 Rises=F Damp=F + DIIS: error= 5.12D-06 at cycle 290 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.12D-06 + ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 4.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.189D+00 0.201D+00-0.118D-01 0.145D-01-0.122D-01-0.132D+00 + Coeff-Com: 0.129D+00-0.134D-01 0.187D+00-0.142D+00 0.839D-02-0.439D+00 + Coeff-Com: 0.316D+00-0.340D+00 0.211D+00 0.458D+00-0.525D-01-0.203D+00 + Coeff-Com: 0.240D+01-0.139D+01 + Coeff: -0.189D+00 0.201D+00-0.118D-01 0.145D-01-0.122D-01-0.132D+00 + Coeff: 0.129D+00-0.134D-01 0.187D+00-0.142D+00 0.839D-02-0.439D+00 + Coeff: 0.316D+00-0.340D+00 0.211D+00 0.458D+00-0.525D-01-0.203D+00 + Coeff: 0.240D+01-0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.96D-07 MaxDP=2.67D-05 DE=-6.46D-09 OVMax= 3.95D-05 + + Cycle 291 Pass 1 IDiag 3: + E= 89.1509512543180 Delta-E= 0.000000013218 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 291 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.317D+00-0.343D+00-0.479D-02 0.695D-01 0.609D-02-0.127D+00 + Coeff-Com: 0.701D-01-0.159D-01 0.137D+00-0.435D-01 0.731D-01-0.913D-01 + Coeff-Com: 0.220D+00-0.631D+00 0.207D+00 0.458D+00-0.123D+00-0.190D+00 + Coeff-Com: -0.672D+00 0.168D+01 + Coeff: 0.317D+00-0.343D+00-0.479D-02 0.695D-01 0.609D-02-0.127D+00 + Coeff: 0.701D-01-0.159D-01 0.137D+00-0.435D-01 0.731D-01-0.913D-01 + Coeff: 0.220D+00-0.631D+00 0.207D+00 0.458D+00-0.123D+00-0.190D+00 + Coeff: -0.672D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=2.59D-06 DE= 1.32D-08 OVMax= 5.51D-06 + + Cycle 292 Pass 1 IDiag 3: + E= 89.1509512544808 Delta-E= 0.000000000163 Rises=F Damp=F + DIIS: error= 5.11D-06 at cycle 292 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.08D-06 + ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.364D-01-0.292D-01-0.144D-01 0.765D-02 0.298D-01-0.134D+00 + Coeff-Com: 0.112D+00-0.202D-01 0.104D+00-0.730D-01 0.671D-01-0.823D-01 + Coeff-Com: 0.562D-01-0.369D+00 0.172D+00 0.407D+00-0.708D-01-0.209D+00 + Coeff-Com: 0.227D-01 0.986D+00 + Coeff: 0.364D-01-0.292D-01-0.144D-01 0.765D-02 0.298D-01-0.134D+00 + Coeff: 0.112D+00-0.202D-01 0.104D+00-0.730D-01 0.671D-01-0.823D-01 + Coeff: 0.562D-01-0.369D+00 0.172D+00 0.407D+00-0.708D-01-0.209D+00 + Coeff: 0.227D-01 0.986D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.44D-07 MaxDP=1.86D-05 DE= 1.63D-10 OVMax= 3.30D-05 + + Cycle 293 Pass 1 IDiag 3: + E= 89.1509512462080 Delta-E= -0.000000008273 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 293 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.09D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D+00 0.211D+00-0.352D-01 0.519D-01-0.678D-02-0.137D+00 + Coeff-Com: 0.127D+00-0.253D-01 0.908D-01-0.548D-01 0.198D+00-0.302D+00 + Coeff-Com: 0.126D+00-0.406D+00 0.198D+00 0.431D+00-0.622D-01-0.219D+00 + Coeff-Com: 0.234D+01-0.133D+01 + Coeff: -0.193D+00 0.211D+00-0.352D-01 0.519D-01-0.678D-02-0.137D+00 + Coeff: 0.127D+00-0.253D-01 0.908D-01-0.548D-01 0.198D+00-0.302D+00 + Coeff: 0.126D+00-0.406D+00 0.198D+00 0.431D+00-0.622D-01-0.219D+00 + Coeff: 0.234D+01-0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.57D-07 MaxDP=2.72D-05 DE=-8.27D-09 OVMax= 3.84D-05 + + Cycle 294 Pass 1 IDiag 3: + E= 89.1509512587372 Delta-E= 0.000000012529 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 294 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-09 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D+00-0.475D+00 0.362D-02 0.503D-01-0.111D-03-0.518D-01 + Coeff-Com: -0.165D-01 0.243D-01 0.125D+00-0.421D-01 0.113D+00-0.216D+00 + Coeff-Com: 0.183D+00-0.488D+00 0.172D+00 0.479D+00-0.901D-01-0.225D+00 + Coeff-Com: -0.818D+00 0.183D+01 + Coeff: 0.443D+00-0.475D+00 0.362D-02 0.503D-01-0.111D-03-0.518D-01 + Coeff: -0.165D-01 0.243D-01 0.125D+00-0.421D-01 0.113D+00-0.216D+00 + Coeff: 0.183D+00-0.488D+00 0.172D+00 0.479D+00-0.901D-01-0.225D+00 + Coeff: -0.818D+00 0.183D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=1.22D-05 DE= 1.25D-08 OVMax= 1.10D-05 + + Cycle 295 Pass 1 IDiag 3: + E= 89.1509512615175 Delta-E= 0.000000002780 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 295 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.07D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.185D-01-0.298D-02-0.231D-01-0.946D-03 0.470D-01-0.148D+00 + Coeff-Com: 0.126D+00-0.284D-01 0.912D-01-0.628D-01-0.745D-02 0.142D+00 + Coeff-Com: -0.348D-01-0.402D+00 0.203D+00 0.341D+00-0.707D-01-0.197D+00 + Coeff-Com: -0.371D+00 0.138D+01 + Coeff: 0.185D-01-0.298D-02-0.231D-01-0.946D-03 0.470D-01-0.148D+00 + Coeff: 0.126D+00-0.284D-01 0.912D-01-0.628D-01-0.745D-02 0.142D+00 + Coeff: -0.348D-01-0.402D+00 0.203D+00 0.341D+00-0.707D-01-0.197D+00 + Coeff: -0.371D+00 0.138D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.34D-07 MaxDP=1.67D-05 DE= 2.78D-09 OVMax= 2.94D-05 + + Cycle 296 Pass 1 IDiag 3: + E= 89.1509512531293 Delta-E= -0.000000008388 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 296 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.07D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.487D-01-0.409D-01-0.323D-01 0.487D-01 0.175D-01-0.135D+00 + Coeff-Com: 0.106D+00-0.227D-01 0.727D-01-0.299D-01 0.130D+00-0.163D-01 + Coeff-Com: 0.197D-01-0.480D+00 0.214D+00 0.370D+00-0.663D-01-0.212D+00 + Coeff-Com: 0.193D+01-0.916D+00 + Coeff: 0.487D-01-0.409D-01-0.323D-01 0.487D-01 0.175D-01-0.135D+00 + Coeff: 0.106D+00-0.227D-01 0.727D-01-0.299D-01 0.130D+00-0.163D-01 + Coeff: 0.197D-01-0.480D+00 0.214D+00 0.370D+00-0.663D-01-0.212D+00 + Coeff: 0.193D+01-0.916D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.93D-07 MaxDP=1.51D-05 DE=-8.39D-09 OVMax= 2.52D-05 + + Cycle 297 Pass 1 IDiag 3: + E= 89.1509512606272 Delta-E= 0.000000007498 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 297 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.239D+00-0.399D-02 0.262D-01 0.122D-01-0.882D-01 + Coeff-Com: 0.432D-01 0.753D-02 0.125D+00-0.661D-01 0.209D-01-0.248D-01 + Coeff-Com: 0.618D-01-0.409D+00 0.166D+00 0.427D+00-0.793D-01-0.218D+00 + Coeff-Com: -0.144D+01 0.245D+01 + Coeff: 0.228D+00-0.239D+00-0.399D-02 0.262D-01 0.122D-01-0.882D-01 + Coeff: 0.432D-01 0.753D-02 0.125D+00-0.661D-01 0.209D-01-0.248D-01 + Coeff: 0.618D-01-0.409D+00 0.166D+00 0.427D+00-0.793D-01-0.218D+00 + Coeff: -0.144D+01 0.245D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=9.91D-06 DE= 7.50D-09 OVMax= 8.62D-06 + + Cycle 298 Pass 1 IDiag 3: + E= 89.1509512636649 Delta-E= 0.000000003038 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 298 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D+00-0.977D-01-0.215D-01 0.135D-01 0.493D-01-0.154D+00 + Coeff-Com: 0.118D+00-0.271D-01 0.890D-01-0.601D-01 0.744D-02 0.418D-01 + Coeff-Com: 0.967D-01-0.467D+00 0.211D+00 0.358D+00-0.743D-01-0.197D+00 + Coeff-Com: -0.765D+00 0.177D+01 + Coeff: 0.106D+00-0.977D-01-0.215D-01 0.135D-01 0.493D-01-0.154D+00 + Coeff: 0.118D+00-0.271D-01 0.890D-01-0.601D-01 0.744D-02 0.418D-01 + Coeff: 0.967D-01-0.467D+00 0.211D+00 0.358D+00-0.743D-01-0.197D+00 + Coeff: -0.765D+00 0.177D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.89D-07 MaxDP=1.48D-05 DE= 3.04D-09 OVMax= 2.48D-05 + + Cycle 299 Pass 1 IDiag 3: + E= 89.1509512562452 Delta-E= -0.000000007420 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 299 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.745D-01-0.694D-01-0.293D-01 0.489D-01 0.191D-01-0.142D+00 + Coeff-Com: 0.107D+00-0.219D-01 0.900D-01-0.435D-01 0.970D-01-0.807D-01 + Coeff-Com: 0.134D+00-0.518D+00 0.225D+00 0.380D+00-0.744D-01-0.207D+00 + Coeff-Com: 0.234D+01-0.134D+01 + Coeff: 0.745D-01-0.694D-01-0.293D-01 0.489D-01 0.191D-01-0.142D+00 + Coeff: 0.107D+00-0.219D-01 0.900D-01-0.435D-01 0.970D-01-0.807D-01 + Coeff: 0.134D+00-0.518D+00 0.225D+00 0.380D+00-0.744D-01-0.207D+00 + Coeff: 0.234D+01-0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=1.69D-05 DE=-7.42D-09 OVMax= 2.84D-05 + + Cycle 300 Pass 1 IDiag 3: + E= 89.1509512646917 Delta-E= 0.000000008446 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 300 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.198D+00-0.839D-02 0.362D-01 0.702D-02-0.954D-01 + Coeff-Com: 0.580D-01-0.389D-02 0.115D+00-0.584D-01 0.279D-01-0.959D-01 + Coeff-Com: 0.171D+00-0.475D+00 0.192D+00 0.422D+00-0.789D-01-0.213D+00 + Coeff-Com: -0.134D+01 0.235D+01 + Coeff: 0.189D+00-0.198D+00-0.839D-02 0.362D-01 0.702D-02-0.954D-01 + Coeff: 0.580D-01-0.389D-02 0.115D+00-0.584D-01 0.279D-01-0.959D-01 + Coeff: 0.171D+00-0.475D+00 0.192D+00 0.422D+00-0.789D-01-0.213D+00 + Coeff: -0.134D+01 0.235D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=1.11D-05 DE= 8.45D-09 OVMax= 9.59D-06 + + Cycle 301 Pass 1 IDiag 1: + E= 89.1509512682114 Delta-E= 0.000000003520 Rises=F Damp=F + DIIS: error= 5.06D-06 at cycle 301 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.06D-06 + ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 4.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.575D-01 0.830D-01-0.299D-01-0.202D-01 0.428D-01-0.160D+00 + Coeff-Com: 0.161D+00-0.298D-01 0.136D+00-0.103D+00-0.845D-01 0.117D+00 + Coeff-Com: -0.200D-01-0.278D+00 0.205D+00 0.280D+00-0.586D-01-0.190D+00 + Coeff-Com: -0.334D+01 0.435D+01 + Coeff: -0.575D-01 0.830D-01-0.299D-01-0.202D-01 0.428D-01-0.160D+00 + Coeff: 0.161D+00-0.298D-01 0.136D+00-0.103D+00-0.845D-01 0.117D+00 + Coeff: -0.200D-01-0.278D+00 0.205D+00 0.280D+00-0.586D-01-0.190D+00 + Coeff: -0.334D+01 0.435D+01 + RMSDP=2.02D-07 MaxDP=1.26D-05 DE= 3.52D-09 OVMax= 9.59D-06 + + Cycle 302 Pass 1 IDiag 3: + E= 89.1509512699604 Delta-E= 0.000000001749 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 302 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D+00-0.396D+00 0.334D-01-0.285D-01 0.278D-01-0.679D-01 + Coeff-Com: 0.383D-01 0.371D-02 0.140D+00-0.128D+00 0.214D-01-0.218D+00 + Coeff-Com: 0.193D+00-0.427D+00 0.126D+00 0.558D+00-0.615D-01-0.190D+00 + Coeff-Com: -0.201D+01 0.301D+01 + Coeff: 0.371D+00-0.396D+00 0.334D-01-0.285D-01 0.278D-01-0.679D-01 + Coeff: 0.383D-01 0.371D-02 0.140D+00-0.128D+00 0.214D-01-0.218D+00 + Coeff: 0.193D+00-0.427D+00 0.126D+00 0.558D+00-0.615D-01-0.190D+00 + Coeff: -0.201D+01 0.301D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.76D-07 MaxDP=3.76D-05 DE= 1.75D-09 OVMax= 6.01D-05 + + Cycle 303 Pass 1 IDiag 3: + E= 89.1509512667426 Delta-E= -0.000000003218 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 303 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-09 BMatP= 4.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.226D+00-0.232D+00 0.360D-02-0.157D-01 0.421D-01-0.106D+00 + Coeff-Com: 0.745D-01-0.915D-02 0.120D+00-0.918D-01-0.346D-01 0.128D-02 + Coeff-Com: 0.975D-01-0.403D+00 0.164D+00 0.429D+00-0.721D-01-0.202D+00 + Coeff-Com: 0.954D+00 0.558D-01 + Coeff: 0.226D+00-0.232D+00 0.360D-02-0.157D-01 0.421D-01-0.106D+00 + Coeff: 0.745D-01-0.915D-02 0.120D+00-0.918D-01-0.346D-01 0.128D-02 + Coeff: 0.975D-01-0.403D+00 0.164D+00 0.429D+00-0.721D-01-0.202D+00 + Coeff: 0.954D+00 0.558D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.24D-07 MaxDP=2.94D-05 DE=-3.22D-09 OVMax= 3.21D-05 + + Cycle 304 Pass 1 IDiag 3: + E= 89.1509512625535 Delta-E= -0.000000004189 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 304 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.01D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 4.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.445D+00-0.452D+00-0.122D-01-0.288D-02 0.101D+00-0.941D-01 + Coeff-Com: 0.208D-01-0.259D-01-0.265D-01 0.591D-01 0.262D-01 0.347D+00 + Coeff-Com: -0.320D-01-0.538D+00 0.120D+00 0.351D+00-0.119D+00-0.176D+00 + Coeff-Com: 0.120D+01-0.191D+00 + Coeff: 0.445D+00-0.452D+00-0.122D-01-0.288D-02 0.101D+00-0.941D-01 + Coeff: 0.208D-01-0.259D-01-0.265D-01 0.591D-01 0.262D-01 0.347D+00 + Coeff: -0.320D-01-0.538D+00 0.120D+00 0.351D+00-0.119D+00-0.176D+00 + Coeff: 0.120D+01-0.191D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=2.96D-05 DE=-4.19D-09 OVMax= 4.94D-05 + + Cycle 305 Pass 1 IDiag 3: + E= 89.1509512531502 Delta-E= -0.000000009403 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 305 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 4.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.688D-01-0.596D-01-0.732D-02-0.213D-01 0.593D-01-0.144D+00 + Coeff-Com: 0.113D+00-0.205D-01 0.121D+00-0.115D+00-0.173D+00 0.107D+00 + Coeff-Com: 0.159D+00-0.349D+00 0.166D+00 0.344D+00-0.827D-01-0.171D+00 + Coeff-Com: 0.896D+00 0.110D+00 + Coeff: 0.688D-01-0.596D-01-0.732D-02-0.213D-01 0.593D-01-0.144D+00 + Coeff: 0.113D+00-0.205D-01 0.121D+00-0.115D+00-0.173D+00 0.107D+00 + Coeff: 0.159D+00-0.349D+00 0.166D+00 0.344D+00-0.827D-01-0.171D+00 + Coeff: 0.896D+00 0.110D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=1.72D-05 DE=-9.40D-09 OVMax= 2.20D-05 + + Cycle 306 Pass 1 IDiag 3: + E= 89.1509512497887 Delta-E= -0.000000003361 Rises=F Damp=F + DIIS: error= 5.05D-06 at cycle 306 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 4.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.243D+00-0.239D+00 0.965D-02-0.625D-01 0.103D+00-0.127D+00 + Coeff-Com: 0.797D-01-0.166D-01 0.503D-01-0.692D-01-0.493D-01 0.210D+00 + Coeff-Com: -0.796D-01-0.268D+00 0.124D+00 0.314D+00-0.680D-01-0.160D+00 + Coeff-Com: 0.151D+01-0.507D+00 + Coeff: 0.243D+00-0.239D+00 0.965D-02-0.625D-01 0.103D+00-0.127D+00 + Coeff: 0.797D-01-0.166D-01 0.503D-01-0.692D-01-0.493D-01 0.210D+00 + Coeff: -0.796D-01-0.268D+00 0.124D+00 0.314D+00-0.680D-01-0.160D+00 + Coeff: 0.151D+01-0.507D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.72D-07 MaxDP=2.82D-05 DE=-3.36D-09 OVMax= 5.02D-05 + + Cycle 307 Pass 1 IDiag 3: + E= 89.1509512421389 Delta-E= -0.000000007650 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 307 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 4.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D+00-0.141D+00 0.941D-03-0.310D-01 0.642D-01-0.130D+00 + Coeff-Com: 0.957D-01-0.125D-01 0.979D-01-0.105D+00-0.638D-01 0.117D+00 + Coeff-Com: 0.365D-01-0.360D+00 0.171D+00 0.351D+00-0.529D-01-0.188D+00 + Coeff-Com: 0.953D+00 0.523D-01 + Coeff: 0.146D+00-0.141D+00 0.941D-03-0.310D-01 0.642D-01-0.130D+00 + Coeff: 0.957D-01-0.125D-01 0.979D-01-0.105D+00-0.638D-01 0.117D+00 + Coeff: 0.365D-01-0.360D+00 0.171D+00 0.351D+00-0.529D-01-0.188D+00 + Coeff: 0.953D+00 0.523D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=1.81D-05 DE=-7.65D-09 OVMax= 2.85D-05 + + Cycle 308 Pass 1 IDiag 3: + E= 89.1509512379062 Delta-E= -0.000000004233 Rises=F Damp=F + DIIS: error= 5.07D-06 at cycle 308 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 4.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D+00-0.140D+00 0.360D-02-0.839D-01 0.104D+00-0.116D+00 + Coeff-Com: 0.929D-01-0.284D-01 0.520D-01-0.712D-01-0.171D-01 0.196D+00 + Coeff-Com: -0.969D-01-0.319D+00 0.166D+00 0.328D+00-0.612D-01-0.166D+00 + Coeff-Com: 0.195D+01-0.944D+00 + Coeff: 0.153D+00-0.140D+00 0.360D-02-0.839D-01 0.104D+00-0.116D+00 + Coeff: 0.929D-01-0.284D-01 0.520D-01-0.712D-01-0.171D-01 0.196D+00 + Coeff: -0.969D-01-0.319D+00 0.166D+00 0.328D+00-0.612D-01-0.166D+00 + Coeff: 0.195D+01-0.944D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.88D-07 MaxDP=3.71D-05 DE=-4.23D-09 OVMax= 7.05D-05 + + Cycle 309 Pass 1 IDiag 3: + E= 89.1509512334387 Delta-E= -0.000000004467 Rises=F Damp=F + DIIS: error= 5.03D-06 at cycle 309 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.03D-06 + ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-09 BMatP= 4.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.184D+00-0.164D-02-0.439D-01 0.799D-01-0.111D+00 + Coeff-Com: 0.770D-01-0.213D-01 0.723D-01-0.827D-01-0.828D-01 0.163D+00 + Coeff-Com: 0.495D-01-0.387D+00 0.159D+00 0.356D+00-0.590D-01-0.179D+00 + Coeff-Com: 0.376D+00 0.630D+00 + Coeff: 0.189D+00-0.184D+00-0.164D-02-0.439D-01 0.799D-01-0.111D+00 + Coeff: 0.770D-01-0.213D-01 0.723D-01-0.827D-01-0.828D-01 0.163D+00 + Coeff: 0.495D-01-0.387D+00 0.159D+00 0.356D+00-0.590D-01-0.179D+00 + Coeff: 0.376D+00 0.630D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=3.35D-05 DE=-4.47D-09 OVMax= 2.93D-05 + + Cycle 310 Pass 1 IDiag 3: + E= 89.1509512229095 Delta-E= -0.000000010529 Rises=F Damp=F + DIIS: error= 5.09D-06 at cycle 310 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 5.03D-06 + ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 4.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.279D+00-0.270D+00-0.143D-01-0.533D-01 0.931D-01-0.594D-01 + Coeff-Com: 0.423D-01-0.536D-01 0.307D-01-0.177D-01-0.181D+00 0.283D+00 + Coeff-Com: 0.292D-01-0.422D+00 0.185D+00 0.364D+00-0.862D-01-0.152D+00 + Coeff-Com: 0.243D+01-0.143D+01 + Coeff: 0.279D+00-0.270D+00-0.143D-01-0.533D-01 0.931D-01-0.594D-01 + Coeff: 0.423D-01-0.536D-01 0.307D-01-0.177D-01-0.181D+00 0.283D+00 + Coeff: 0.292D-01-0.422D+00 0.185D+00 0.364D+00-0.862D-01-0.152D+00 + Coeff: 0.243D+01-0.143D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.73D-07 MaxDP=3.23D-05 DE=-1.05D-08 OVMax= 4.09D-05 + + Cycle 311 Pass 1 IDiag 3: + E= 89.1509512340153 Delta-E= 0.000000011106 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 311 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D+00-0.133D+00 0.517D-02-0.390D-01 0.629D-01-0.372D-01 + Coeff-Com: 0.106D-01-0.384D-01 0.622D-02 0.309D-01-0.324D-01-0.125D+00 + Coeff-Com: 0.258D+00-0.378D+00 0.107D+00 0.350D+00-0.886D-01-0.108D+00 + Coeff-Com: -0.240D+01 0.341D+01 + Coeff: 0.137D+00-0.133D+00 0.517D-02-0.390D-01 0.629D-01-0.372D-01 + Coeff: 0.106D-01-0.384D-01 0.622D-02 0.309D-01-0.324D-01-0.125D+00 + Coeff: 0.258D+00-0.378D+00 0.107D+00 0.350D+00-0.886D-01-0.108D+00 + Coeff: -0.240D+01 0.341D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=7.92D-05 DE= 1.11D-08 OVMax= 9.13D-05 + + Cycle 312 Pass 1 IDiag 3: + E= 89.1509512559014 Delta-E= 0.000000021886 Rises=F Damp=F + DIIS: error= 4.85D-06 at cycle 312 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.85D-06 + ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.548D+00-0.564D+00 0.500D-02-0.427D-01 0.123D+00-0.222D-01 + Coeff-Com: -0.610D-01-0.401D-01-0.417D-01 0.118D+00 0.863D-01 0.679D-01 + Coeff-Com: 0.344D+00-0.814D+00 0.195D+00 0.363D+00-0.166D+00-0.106D+00 + Coeff-Com: -0.349D+00 0.136D+01 + Coeff: 0.548D+00-0.564D+00 0.500D-02-0.427D-01 0.123D+00-0.222D-01 + Coeff: -0.610D-01-0.401D-01-0.417D-01 0.118D+00 0.863D-01 0.679D-01 + Coeff: 0.344D+00-0.814D+00 0.195D+00 0.363D+00-0.166D+00-0.106D+00 + Coeff: -0.349D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.50D-07 MaxDP=3.81D-05 DE= 2.19D-08 OVMax= 4.39D-05 + + Cycle 313 Pass 1 IDiag 3: + E= 89.1509512506018 Delta-E= -0.000000005300 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 313 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.85D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-09 BMatP= 4.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D+00-0.165D+00 0.454D-02-0.408D-01 0.742D-01-0.788D-01 + Coeff-Com: 0.429D-01-0.197D-01 0.229D-01-0.107D-01 0.636D-01 0.350D-01 + Coeff-Com: 0.780D-01-0.426D+00 0.149D+00 0.331D+00-0.966D-01-0.142D+00 + Coeff-Com: 0.253D+00 0.758D+00 + Coeff: 0.167D+00-0.165D+00 0.454D-02-0.408D-01 0.742D-01-0.788D-01 + Coeff: 0.429D-01-0.197D-01 0.229D-01-0.107D-01 0.636D-01 0.350D-01 + Coeff: 0.780D-01-0.426D+00 0.149D+00 0.331D+00-0.966D-01-0.142D+00 + Coeff: 0.253D+00 0.758D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.58D-07 MaxDP=2.01D-05 DE=-5.30D-09 OVMax= 3.58D-05 + + Cycle 314 Pass 1 IDiag 3: + E= 89.1509512445418 Delta-E= -0.000000006060 Rises=F Damp=F + DIIS: error= 4.90D-06 at cycle 314 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.90D-06 + ErrMax= 4.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 4.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.629D-02 0.179D-01-0.476D-02-0.116D-01 0.363D-01-0.809D-01 + Coeff-Com: 0.774D-01-0.221D-01-0.337D-01 0.651D-02 0.261D+00-0.929D-01 + Coeff-Com: -0.392D-01-0.374D+00 0.110D+00 0.372D+00-0.665D-01-0.164D+00 + Coeff-Com: 0.259D+01-0.158D+01 + Coeff: -0.629D-02 0.179D-01-0.476D-02-0.116D-01 0.363D-01-0.809D-01 + Coeff: 0.774D-01-0.221D-01-0.337D-01 0.651D-02 0.261D+00-0.929D-01 + Coeff: -0.392D-01-0.374D+00 0.110D+00 0.372D+00-0.665D-01-0.164D+00 + Coeff: 0.259D+01-0.158D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.33D-07 MaxDP=3.58D-05 DE=-6.06D-09 OVMax= 3.16D-05 + + Cycle 315 Pass 1 IDiag 3: + E= 89.1509512578086 Delta-E= 0.000000013267 Rises=F Damp=F + DIIS: error= 4.87D-06 at cycle 315 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.87D-06 + ErrMax= 4.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 4.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D+00-0.513D+00 0.358D-01 0.107D-01 0.830D-03-0.110D-02 + Coeff-Com: -0.534D-01 0.357D-02 0.202D+00-0.898D-01-0.241D+00-0.435D-01 + Coeff-Com: 0.495D+00-0.615D+00 0.218D+00 0.385D+00-0.165D+00-0.106D+00 + Coeff-Com: -0.160D+01 0.261D+01 + Coeff: 0.466D+00-0.513D+00 0.358D-01 0.107D-01 0.830D-03-0.110D-02 + Coeff: -0.534D-01 0.357D-02 0.202D+00-0.898D-01-0.241D+00-0.435D-01 + Coeff: 0.495D+00-0.615D+00 0.218D+00 0.385D+00-0.165D+00-0.106D+00 + Coeff: -0.160D+01 0.261D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.70D-07 MaxDP=5.09D-05 DE= 1.33D-08 OVMax= 4.61D-05 + + Cycle 316 Pass 1 IDiag 3: + E= 89.1509512727453 Delta-E= 0.000000014937 Rises=F Damp=F + DIIS: error= 4.78D-06 at cycle 316 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.78D-06 + ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 4.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D+00 0.151D+00-0.188D-01-0.370D-01 0.897D-01-0.938D-01 + Coeff-Com: 0.515D-01-0.336D-01-0.308D-01 0.637D-01 0.150D+00 0.125D+00 + Coeff-Com: -0.799D-01-0.392D+00 0.210D+00 0.155D+00-0.117D+00-0.749D-01 + Coeff-Com: -0.531D+00 0.154D+01 + Coeff: -0.125D+00 0.151D+00-0.188D-01-0.370D-01 0.897D-01-0.938D-01 + Coeff: 0.515D-01-0.336D-01-0.308D-01 0.637D-01 0.150D+00 0.125D+00 + Coeff: -0.799D-01-0.392D+00 0.210D+00 0.155D+00-0.117D+00-0.749D-01 + Coeff: -0.531D+00 0.154D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.78D-05 DE= 1.49D-08 OVMax= 2.16D-05 + + Cycle 317 Pass 1 IDiag 3: + E= 89.1509512680595 Delta-E= -0.000000004686 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 317 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.78D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-09 BMatP= 4.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D+00-0.145D+00 0.105D-01-0.386D-01 0.597D-01-0.773D-01 + Coeff-Com: 0.403D-01-0.118D-01 0.791D-01-0.404D-01-0.526D-01 0.493D-01 + Coeff-Com: 0.500D-01-0.296D+00 0.167D+00 0.276D+00-0.987D-01-0.123D+00 + Coeff-Com: 0.443D+00 0.566D+00 + Coeff: 0.143D+00-0.145D+00 0.105D-01-0.386D-01 0.597D-01-0.773D-01 + Coeff: 0.403D-01-0.118D-01 0.791D-01-0.404D-01-0.526D-01 0.493D-01 + Coeff: 0.500D-01-0.296D+00 0.167D+00 0.276D+00-0.987D-01-0.123D+00 + Coeff: 0.443D+00 0.566D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.31D-07 MaxDP=1.74D-05 DE=-4.69D-09 OVMax= 3.10D-05 + + Cycle 318 Pass 1 IDiag 3: + E= 89.1509512623425 Delta-E= -0.000000005717 Rises=F Damp=F + DIIS: error= 4.83D-06 at cycle 318 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.83D-06 + ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-09 BMatP= 4.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.625D+00-0.676D+00 0.630D-01-0.252D-01-0.130D-01-0.961D-02 + Coeff-Com: -0.133D-01 0.137D-01 0.206D+00-0.135D+00-0.183D+00-0.354D+00 + Coeff-Com: 0.138D+00 0.825D-01 0.273D-01 0.504D+00-0.768D-01-0.190D+00 + Coeff-Com: 0.396D+01-0.294D+01 + Coeff: 0.625D+00-0.676D+00 0.630D-01-0.252D-01-0.130D-01-0.961D-02 + Coeff: -0.133D-01 0.137D-01 0.206D+00-0.135D+00-0.183D+00-0.354D+00 + Coeff: 0.138D+00 0.825D-01 0.273D-01 0.504D+00-0.768D-01-0.190D+00 + Coeff: 0.396D+01-0.294D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.43D-07 MaxDP=7.71D-05 DE=-5.72D-09 OVMax= 6.81D-05 + + Cycle 319 Pass 1 IDiag 3: + E= 89.1509512873918 Delta-E= 0.000000025049 Rises=F Damp=F + DIIS: error= 4.73D-06 at cycle 319 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.73D-06 + ErrMax= 4.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 4.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D+00-0.231D+00-0.246D-01 0.506D-01 0.771D-01-0.932D-01 + Coeff-Com: -0.414D-02-0.372D-01-0.126D-01 0.125D+00 0.283D+00 0.272D-01 + Coeff-Com: 0.199D+00-0.977D+00 0.399D+00 0.230D+00-0.158D+00-0.803D-01 + Coeff-Com: -0.435D+00 0.144D+01 + Coeff: 0.221D+00-0.231D+00-0.246D-01 0.506D-01 0.771D-01-0.932D-01 + Coeff: -0.414D-02-0.372D-01-0.126D-01 0.125D+00 0.283D+00 0.272D-01 + Coeff: 0.199D+00-0.977D+00 0.399D+00 0.230D+00-0.158D+00-0.803D-01 + Coeff: -0.435D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.43D-05 DE= 2.50D-08 OVMax= 1.48D-05 + + Cycle 320 Pass 1 IDiag 3: + E= 89.1509512858511 Delta-E= -0.000000001541 Rises=F Damp=F + DIIS: error= 4.74D-06 at cycle 320 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.73D-06 + ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 4.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.734D-01-0.768D-01 0.135D-01-0.250D-01 0.233D-01-0.712D-01 + Coeff-Com: 0.563D-01-0.129D-02 0.995D-01-0.684D-01-0.162D-01-0.780D-01 + Coeff-Com: -0.420D-01-0.112D+00 0.903D-01 0.348D+00-0.667D-01-0.157D+00 + Coeff-Com: -0.812D-01 0.109D+01 + Coeff: 0.734D-01-0.768D-01 0.135D-01-0.250D-01 0.233D-01-0.712D-01 + Coeff: 0.563D-01-0.129D-02 0.995D-01-0.684D-01-0.162D-01-0.780D-01 + Coeff: -0.420D-01-0.112D+00 0.903D-01 0.348D+00-0.667D-01-0.157D+00 + Coeff: -0.812D-01 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.38D-07 MaxDP=2.65D-05 DE=-1.54D-09 OVMax= 4.82D-05 + + Cycle 321 Pass 1 IDiag 3: + E= 89.1509512814437 Delta-E= -0.000000004407 Rises=F Damp=F + DIIS: error= 4.75D-06 at cycle 321 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.74D-06 + ErrMax= 4.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 4.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.310D+00 0.319D+00 0.276D-01-0.354D-01-0.199D-01-0.991D-01 + Coeff-Com: 0.121D+00-0.262D-02 0.154D+00-0.152D+00 0.183D+00-0.486D+00 + Coeff-Com: -0.260D+00 0.355D+00-0.358D-01 0.432D+00 0.370D-02-0.212D+00 + Coeff-Com: 0.299D+01-0.197D+01 + Coeff: -0.310D+00 0.319D+00 0.276D-01-0.354D-01-0.199D-01-0.991D-01 + Coeff: 0.121D+00-0.262D-02 0.154D+00-0.152D+00 0.183D+00-0.486D+00 + Coeff: -0.260D+00 0.355D+00-0.358D-01 0.432D+00 0.370D-02-0.212D+00 + Coeff: 0.299D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=6.87D-05 DE=-4.41D-09 OVMax= 6.01D-05 + + Cycle 322 Pass 1 IDiag 3: + E= 89.1509513023029 Delta-E= 0.000000020859 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 322 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 4.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D+00-0.449D+00 0.600D-02 0.840D-02 0.510D-01-0.911D-01 + Coeff-Com: 0.201D-01-0.111D-01 0.200D+00-0.660D-01-0.390D+00 0.413D+00 + Coeff-Com: 0.503D+00-0.976D+00 0.343D+00 0.322D+00-0.219D+00-0.944D-01 + Coeff-Com: -0.468D+00 0.148D+01 + Coeff: 0.422D+00-0.449D+00 0.600D-02 0.840D-02 0.510D-01-0.911D-01 + Coeff: 0.201D-01-0.111D-01 0.200D+00-0.660D-01-0.390D+00 0.413D+00 + Coeff: 0.503D+00-0.976D+00 0.343D+00 0.322D+00-0.219D+00-0.944D-01 + Coeff: -0.468D+00 0.148D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.25D-05 DE= 2.09D-08 OVMax= 1.21D-05 + + Cycle 323 Pass 1 IDiag 3: + E= 89.1509513004921 Delta-E= -0.000000001811 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 323 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.68D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.341D-01-0.264D-01-0.422D-02-0.218D-01 0.442D-01-0.852D-01 + Coeff-Com: 0.629D-01-0.117D-01 0.622D-01-0.310D-01-0.302D-01 0.576D-01 + Coeff-Com: 0.254D-01-0.320D+00 0.177D+00 0.287D+00-0.841D-01-0.144D+00 + Coeff-Com: 0.176D+00 0.833D+00 + Coeff: 0.341D-01-0.264D-01-0.422D-02-0.218D-01 0.442D-01-0.852D-01 + Coeff: 0.629D-01-0.117D-01 0.622D-01-0.310D-01-0.302D-01 0.576D-01 + Coeff: 0.254D-01-0.320D+00 0.177D+00 0.287D+00-0.841D-01-0.144D+00 + Coeff: 0.176D+00 0.833D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.89D-05 DE=-1.81D-09 OVMax= 3.46D-05 + + Cycle 324 Pass 1 IDiag 3: + E= 89.1509512936282 Delta-E= -0.000000006864 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 324 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.70D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-09 BMatP= 4.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.446D+00 0.491D+00-0.431D-01 0.176D-01 0.455D-02-0.831D-01 + Coeff-Com: 0.981D-01-0.256D-01-0.680D-01 0.574D-01 0.411D+00-0.413D+00 + Coeff-Com: -0.380D-01-0.230D+00 0.165D+00 0.298D+00-0.345D-01-0.170D+00 + Coeff-Com: 0.290D+01-0.189D+01 + Coeff: -0.446D+00 0.491D+00-0.431D-01 0.176D-01 0.455D-02-0.831D-01 + Coeff: 0.981D-01-0.256D-01-0.680D-01 0.574D-01 0.411D+00-0.413D+00 + Coeff: -0.380D-01-0.230D+00 0.165D+00 0.298D+00-0.345D-01-0.170D+00 + Coeff: 0.290D+01-0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.25D-07 MaxDP=5.32D-05 DE=-6.86D-09 OVMax= 4.59D-05 + + Cycle 325 Pass 1 IDiag 3: + E= 89.1509513111369 Delta-E= 0.000000017509 Rises=F Damp=F + DIIS: error= 4.68D-06 at cycle 325 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.68D-06 + ErrMax= 4.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 4.41D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.817D+00-0.881D+00 0.362D-01 0.301D-01 0.252D-01 0.675D-02 + Coeff-Com: -0.108D+00 0.301D-01 0.151D+00-0.975D-02-0.161D+00-0.781D-01 + Coeff-Com: 0.365D+00-0.534D+00 0.193D+00 0.420D+00-0.166D+00-0.147D+00 + Coeff-Com: -0.591D+00 0.160D+01 + Coeff: 0.817D+00-0.881D+00 0.362D-01 0.301D-01 0.252D-01 0.675D-02 + Coeff: -0.108D+00 0.301D-01 0.151D+00-0.975D-02-0.161D+00-0.781D-01 + Coeff: 0.365D+00-0.534D+00 0.193D+00 0.420D+00-0.166D+00-0.147D+00 + Coeff: -0.591D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=1.29D-05 DE= 1.75D-08 OVMax= 1.15D-05 + + Cycle 326 Pass 1 IDiag 3: + E= 89.1509513143310 Delta-E= 0.000000003194 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 326 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 4.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D-01-0.201D-01-0.128D-01-0.173D-01 0.468D-01-0.804D-01 + Coeff-Com: 0.564D-01-0.953D-02 0.450D-01-0.163D-01 0.151D-01 0.618D-02 + Coeff-Com: 0.973D-01-0.399D+00 0.213D+00 0.248D+00-0.619D-01-0.150D+00 + Coeff-Com: 0.131D+00 0.877D+00 + Coeff: 0.310D-01-0.201D-01-0.128D-01-0.173D-01 0.468D-01-0.804D-01 + Coeff: 0.564D-01-0.953D-02 0.450D-01-0.163D-01 0.151D-01 0.618D-02 + Coeff: 0.973D-01-0.399D+00 0.213D+00 0.248D+00-0.619D-01-0.150D+00 + Coeff: 0.131D+00 0.877D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.82D-05 DE= 3.19D-09 OVMax= 3.35D-05 + + Cycle 327 Pass 1 IDiag 3: + E= 89.1509513071642 Delta-E= -0.000000007167 Rises=F Damp=F + DIIS: error= 4.65D-06 at cycle 327 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.64D-06 + ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D+00 0.461D+00-0.665D-01 0.365D-01 0.178D-01-0.106D+00 + Coeff-Com: 0.113D+00-0.321D-01-0.643D-01 0.695D-01 0.369D+00-0.306D+00 + Coeff-Com: 0.210D+00-0.630D+00 0.327D+00 0.180D+00-0.259D-01-0.151D+00 + Coeff-Com: 0.253D+01-0.153D+01 + Coeff: -0.412D+00 0.461D+00-0.665D-01 0.365D-01 0.178D-01-0.106D+00 + Coeff: 0.113D+00-0.321D-01-0.643D-01 0.695D-01 0.369D+00-0.306D+00 + Coeff: 0.210D+00-0.630D+00 0.327D+00 0.180D+00-0.259D-01-0.151D+00 + Coeff: 0.253D+01-0.153D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.01D-07 MaxDP=4.13D-05 DE=-7.17D-09 OVMax= 3.81D-05 + + Cycle 328 Pass 1 IDiag 3: + E= 89.1509513209903 Delta-E= 0.000000013826 Rises=F Damp=F + DIIS: error= 4.63D-06 at cycle 328 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.63D-06 + ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 4.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.996D+00-0.108D+01 0.712D-01 0.103D-01 0.492D-02 0.635D-01 + Coeff-Com: -0.151D+00 0.475D-01 0.138D+00-0.173D-01-0.157D+00-0.428D-01 + Coeff-Com: 0.149D+00-0.243D+00 0.386D-01 0.470D+00-0.135D+00-0.175D+00 + Coeff-Com: -0.906D+00 0.192D+01 + Coeff: 0.996D+00-0.108D+01 0.712D-01 0.103D-01 0.492D-02 0.635D-01 + Coeff: -0.151D+00 0.475D-01 0.138D+00-0.173D-01-0.157D+00-0.428D-01 + Coeff: 0.149D+00-0.243D+00 0.386D-01 0.470D+00-0.135D+00-0.175D+00 + Coeff: -0.906D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.51D-07 MaxDP=2.43D-05 DE= 1.38D-08 OVMax= 2.15D-05 + + Cycle 329 Pass 1 IDiag 3: + E= 89.1509513274459 Delta-E= 0.000000006456 Rises=F Damp=F + DIIS: error= 4.60D-06 at cycle 329 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.60D-06 + ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-01 0.697D-01-0.209D-01-0.283D-01 0.642D-01-0.902D-01 + Coeff-Com: 0.595D-01-0.126D-01 0.482D-01-0.171D-01-0.856D-01 0.190D+00 + Coeff-Com: 0.443D-01-0.390D+00 0.225D+00 0.186D+00-0.687D-01-0.133D+00 + Coeff-Com: 0.510D-01 0.957D+00 + Coeff: -0.483D-01 0.697D-01-0.209D-01-0.283D-01 0.642D-01-0.902D-01 + Coeff: 0.595D-01-0.126D-01 0.482D-01-0.171D-01-0.856D-01 0.190D+00 + Coeff: 0.443D-01-0.390D+00 0.225D+00 0.186D+00-0.687D-01-0.133D+00 + Coeff: 0.510D-01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=2.43D-05 DE= 6.46D-09 OVMax= 2.68D-05 + + Cycle 330 Pass 1 IDiag 3: + E= 89.1509513191850 Delta-E= -0.000000008261 Rises=F Damp=F + DIIS: error= 4.61D-06 at cycle 330 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.60D-06 + ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D+00 0.377D+00-0.642D-01 0.171D-01 0.604D-01-0.125D+00 + Coeff-Com: 0.974D-01-0.317D-01-0.325D-01 0.563D-01 0.132D+00 0.723D-01 + Coeff-Com: 0.138D+00-0.621D+00 0.312D+00 0.115D+00-0.559D-01-0.126D+00 + Coeff-Com: 0.199D+01-0.978D+00 + Coeff: -0.329D+00 0.377D+00-0.642D-01 0.171D-01 0.604D-01-0.125D+00 + Coeff: 0.974D-01-0.317D-01-0.325D-01 0.563D-01 0.132D+00 0.723D-01 + Coeff: 0.138D+00-0.621D+00 0.312D+00 0.115D+00-0.559D-01-0.126D+00 + Coeff: 0.199D+01-0.978D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.44D-05 DE=-8.26D-09 OVMax= 2.64D-05 + + Cycle 331 Pass 1 IDiag 1: + E= 89.1509513276069 Delta-E= 0.000000008422 Rises=F Damp=F + DIIS: error= 4.59D-06 at cycle 331 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.59D-06 + ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 4.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.712D+00-0.772D+00 0.631D-01-0.290D-01 0.173D-01 0.336D-01 + Coeff-Com: -0.105D+00 0.545D-01 0.164D+00-0.751D-01-0.165D+00 0.982D-01 + Coeff-Com: -0.190D+00 0.209D-01 0.307D-01 0.416D+00-0.120D+00-0.167D+00 + Coeff-Com: -0.190D+01 0.291D+01 + Coeff: 0.712D+00-0.772D+00 0.631D-01-0.290D-01 0.173D-01 0.336D-01 + Coeff: -0.105D+00 0.545D-01 0.164D+00-0.751D-01-0.165D+00 0.982D-01 + Coeff: -0.190D+00 0.209D-01 0.307D-01 0.416D+00-0.120D+00-0.167D+00 + Coeff: -0.190D+01 0.291D+01 + RMSDP=4.35D-07 MaxDP=4.19D-05 DE= 8.42D-09 OVMax= 2.64D-05 + + Cycle 332 Pass 1 IDiag 3: + E= 89.1509513389656 Delta-E= 0.000000011359 Rises=F Damp=F + DIIS: error= 4.55D-06 at cycle 332 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.55D-06 + ErrMax= 4.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-09 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D+00 0.477D+00-0.793D-01 0.607D-01 0.349D-01-0.191D+00 + Coeff-Com: 0.182D+00-0.539D-01-0.156D-01 0.232D-01 0.345D+00-0.416D+00 + Coeff-Com: 0.595D+00-0.999D+00 0.365D+00 0.235D+00-0.312D-02-0.136D+00 + Coeff-Com: -0.858D+00 0.186D+01 + Coeff: -0.426D+00 0.477D+00-0.793D-01 0.607D-01 0.349D-01-0.191D+00 + Coeff: 0.182D+00-0.539D-01-0.156D-01 0.232D-01 0.345D+00-0.416D+00 + Coeff: 0.595D+00-0.999D+00 0.365D+00 0.235D+00-0.312D-02-0.136D+00 + Coeff: -0.858D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=2.49D-05 DE= 1.14D-08 OVMax= 2.46D-05 + + Cycle 333 Pass 1 IDiag 3: + E= 89.1509513417523 Delta-E= 0.000000002787 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 333 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 4.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.473D-01-0.386D-01-0.159D-01-0.558D-02 0.471D-01-0.987D-01 + Coeff-Com: 0.663D-01-0.120D-01 0.674D-01-0.335D-01 0.245D-01-0.125D-01 + Coeff-Com: 0.208D+00-0.549D+00 0.213D+00 0.295D+00-0.553D-01-0.156D+00 + Coeff-Com: 0.811D+00 0.198D+00 + Coeff: 0.473D-01-0.386D-01-0.159D-01-0.558D-02 0.471D-01-0.987D-01 + Coeff: 0.663D-01-0.120D-01 0.674D-01-0.335D-01 0.245D-01-0.125D-01 + Coeff: 0.208D+00-0.549D+00 0.213D+00 0.295D+00-0.553D-01-0.156D+00 + Coeff: 0.811D+00 0.198D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=2.69D-05 DE= 2.79D-09 OVMax= 2.36D-05 + + Cycle 334 Pass 1 IDiag 3: + E= 89.1509513340525 Delta-E= -0.000000007700 Rises=F Damp=F + DIIS: error= 4.53D-06 at cycle 334 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.51D-06 + ErrMax= 4.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 4.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.105D+01-0.113D+01 0.750D-01-0.403D-01 0.495D-01 0.591D-01 + Coeff-Com: -0.147D+00 0.425D-01 0.124D+00-0.216D-01-0.771D-01 0.576D+00 + Coeff-Com: -0.314D+00-0.390D+00-0.503D-01 0.530D+00-0.132D+00-0.218D+00 + Coeff-Com: 0.261D+01-0.160D+01 + Coeff: 0.105D+01-0.113D+01 0.750D-01-0.403D-01 0.495D-01 0.591D-01 + Coeff: -0.147D+00 0.425D-01 0.124D+00-0.216D-01-0.771D-01 0.576D+00 + Coeff: -0.314D+00-0.390D+00-0.503D-01 0.530D+00-0.132D+00-0.218D+00 + Coeff: 0.261D+01-0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=4.36D-05 DE=-7.70D-09 OVMax= 3.81D-05 + + Cycle 335 Pass 1 IDiag 3: + E= 89.1509513469246 Delta-E= 0.000000012872 Rises=F Damp=F + DIIS: error= 4.54D-06 at cycle 335 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.53D-06 + ErrMax= 4.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 4.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D+00 0.149D+00-0.634D-01 0.201D-01 0.104D+00-0.182D+00 + Coeff-Com: 0.112D+00-0.359D-01-0.279D-01 0.625D-01 0.137D+00 0.181D+00 + Coeff-Com: 0.102D+00-0.708D+00 0.223D+00 0.229D+00-0.972D-01-0.101D+00 + Coeff-Com: -0.436D+00 0.144D+01 + Coeff: -0.109D+00 0.149D+00-0.634D-01 0.201D-01 0.104D+00-0.182D+00 + Coeff: 0.112D+00-0.359D-01-0.279D-01 0.625D-01 0.137D+00 0.181D+00 + Coeff: 0.102D+00-0.708D+00 0.223D+00 0.229D+00-0.972D-01-0.101D+00 + Coeff: -0.436D+00 0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.73D-07 MaxDP=2.68D-05 DE= 1.29D-08 OVMax= 2.42D-05 + + Cycle 336 Pass 1 IDiag 3: + E= 89.1509513410756 Delta-E= -0.000000005849 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 336 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 4.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.653D-01-0.513D-01-0.198D-01-0.140D-01 0.779D-01-0.130D+00 + Coeff-Com: 0.756D-01-0.129D-01 0.626D-01-0.275D-01-0.536D-01 0.209D+00 + Coeff-Com: 0.608D-01-0.482D+00 0.162D+00 0.289D+00-0.922D-01-0.125D+00 + Coeff-Com: 0.681D+00 0.325D+00 + Coeff: 0.653D-01-0.513D-01-0.198D-01-0.140D-01 0.779D-01-0.130D+00 + Coeff: 0.756D-01-0.129D-01 0.626D-01-0.275D-01-0.536D-01 0.209D+00 + Coeff: 0.608D-01-0.482D+00 0.162D+00 0.289D+00-0.922D-01-0.125D+00 + Coeff: 0.681D+00 0.325D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.91D-07 MaxDP=1.25D-05 DE=-5.85D-09 OVMax= 2.27D-05 + + Cycle 337 Pass 1 IDiag 3: + E= 89.1509513361889 Delta-E= -0.000000004887 Rises=F Damp=F + DIIS: error= 4.51D-06 at cycle 337 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.51D-06 + ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-09 BMatP= 4.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.433D+00-0.479D+00 0.554D-01-0.101D-01 0.144D-01-0.109D+00 + Coeff-Com: 0.465D-01 0.319D-01 0.266D+00-0.206D+00-0.313D+00 0.236D+00 + Coeff-Com: -0.633D-01-0.172D+00 0.526D-01 0.461D+00-0.110D+00-0.143D+00 + Coeff-Com: 0.312D+01-0.211D+01 + Coeff: 0.433D+00-0.479D+00 0.554D-01-0.101D-01 0.144D-01-0.109D+00 + Coeff: 0.465D-01 0.319D-01 0.266D+00-0.206D+00-0.313D+00 0.236D+00 + Coeff: -0.633D-01-0.172D+00 0.526D-01 0.461D+00-0.110D+00-0.143D+00 + Coeff: 0.312D+01-0.211D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.54D-07 MaxDP=4.09D-05 DE=-4.89D-09 OVMax= 3.61D-05 + + Cycle 338 Pass 1 IDiag 3: + E= 89.1509513479468 Delta-E= 0.000000011758 Rises=F Damp=F + DIIS: error= 4.45D-06 at cycle 338 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.45D-06 + ErrMax= 4.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 4.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.221D+00-0.440D-01 0.409D-01 0.858D-01-0.119D+00 + Coeff-Com: 0.383D-01-0.219D-01-0.168D-01 0.828D-01 0.780D-01 0.207D+00 + Coeff-Com: 0.214D+00-0.876D+00 0.319D+00 0.232D+00-0.118D+00-0.113D+00 + Coeff-Com: -0.773D+00 0.178D+01 + Coeff: 0.228D+00-0.221D+00-0.440D-01 0.409D-01 0.858D-01-0.119D+00 + Coeff: 0.383D-01-0.219D-01-0.168D-01 0.828D-01 0.780D-01 0.207D+00 + Coeff: 0.214D+00-0.876D+00 0.319D+00 0.232D+00-0.118D+00-0.113D+00 + Coeff: -0.773D+00 0.178D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.04D-07 MaxDP=8.12D-06 DE= 1.18D-08 OVMax= 7.65D-06 + + Cycle 339 Pass 1 IDiag 3: + E= 89.1509513468509 Delta-E= -0.000000001096 Rises=F Damp=F + DIIS: error= 4.46D-06 at cycle 339 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.45D-06 + ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-09 BMatP= 4.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D+00-0.235D+00 0.126D-01-0.401D-01 0.607D-01-0.673D-01 + Coeff-Com: 0.275D-01 0.254D-02 0.751D-01-0.498D-01-0.693D-01 0.136D+00 + Coeff-Com: -0.248D-01-0.285D+00 0.125D+00 0.326D+00-0.637D-01-0.166D+00 + Coeff-Com: 0.180D+00 0.828D+00 + Coeff: 0.228D+00-0.235D+00 0.126D-01-0.401D-01 0.607D-01-0.673D-01 + Coeff: 0.275D-01 0.254D-02 0.751D-01-0.498D-01-0.693D-01 0.136D+00 + Coeff: -0.248D-01-0.285D+00 0.125D+00 0.326D+00-0.637D-01-0.166D+00 + Coeff: 0.180D+00 0.828D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.69D-05 DE=-1.10D-09 OVMax= 3.10D-05 + + Cycle 340 Pass 1 IDiag 3: + E= 89.1509513403771 Delta-E= -0.000000006474 Rises=F Damp=F + DIIS: error= 4.48D-06 at cycle 340 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.46D-06 + ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 4.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.407D+00-0.451D+00 0.552D-01-0.141D-01-0.955D-03 0.662D-03 + Coeff-Com: -0.501D-01 0.384D-01 0.129D+00-0.922D-01 0.514D-01-0.161D+00 + Coeff-Com: -0.201D+00 0.526D-01-0.300D-02 0.500D+00-0.572D-01-0.218D+00 + Coeff-Com: 0.366D+01-0.264D+01 + Coeff: 0.407D+00-0.451D+00 0.552D-01-0.141D-01-0.955D-03 0.662D-03 + Coeff: -0.501D-01 0.384D-01 0.129D+00-0.922D-01 0.514D-01-0.161D+00 + Coeff: -0.201D+00 0.526D-01-0.300D-02 0.500D+00-0.572D-01-0.218D+00 + Coeff: 0.366D+01-0.264D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.02D-07 MaxDP=8.08D-05 DE=-6.47D-09 OVMax= 7.08D-05 + + Cycle 341 Pass 1 IDiag 3: + E= 89.1509513642586 Delta-E= 0.000000023882 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 341 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-09 BMatP= 4.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.508D+00-0.526D+00-0.139D-01 0.323D-01 0.896D-01-0.101D+00 + Coeff-Com: -0.364D-02-0.155D-01 0.190D-01 0.761D-01 0.704D-01 0.135D+00 + Coeff-Com: 0.241D+00-0.836D+00 0.288D+00 0.285D+00-0.125D+00-0.130D+00 + Coeff-Com: -0.246D+00 0.125D+01 + Coeff: 0.508D+00-0.526D+00-0.139D-01 0.323D-01 0.896D-01-0.101D+00 + Coeff: -0.364D-02-0.155D-01 0.190D-01 0.761D-01 0.704D-01 0.135D+00 + Coeff: 0.241D+00-0.836D+00 0.288D+00 0.285D+00-0.125D+00-0.130D+00 + Coeff: -0.246D+00 0.125D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.42D-07 MaxDP=2.16D-05 DE= 2.39D-08 OVMax= 1.98D-05 + + Cycle 342 Pass 1 IDiag 3: + E= 89.1509513599985 Delta-E= -0.000000004260 Rises=F Damp=F + DIIS: error= 4.39D-06 at cycle 342 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.36D-06 + ErrMax= 4.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 3.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.213D+00-0.218D+00 0.775D-02-0.328D-01 0.665D-01-0.740D-01 + Coeff-Com: 0.266D-01-0.522D-02 0.651D-01-0.260D-01-0.783D-01 0.177D+00 + Coeff-Com: -0.108D-01-0.332D+00 0.137D+00 0.308D+00-0.733D-01-0.162D+00 + Coeff-Com: 0.247D+00 0.763D+00 + Coeff: 0.213D+00-0.218D+00 0.775D-02-0.328D-01 0.665D-01-0.740D-01 + Coeff: 0.266D-01-0.522D-02 0.651D-01-0.260D-01-0.783D-01 0.177D+00 + Coeff: -0.108D-01-0.332D+00 0.137D+00 0.308D+00-0.733D-01-0.162D+00 + Coeff: 0.247D+00 0.763D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=1.76D-05 DE=-4.26D-09 OVMax= 3.28D-05 + + Cycle 343 Pass 1 IDiag 3: + E= 89.1509513553156 Delta-E= -0.000000004683 Rises=F Damp=F + DIIS: error= 4.41D-06 at cycle 343 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.39D-06 + ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 3.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.608D-01-0.688D-01 0.301D-01-0.304D-01 0.156D-01-0.474D-01 + Coeff-Com: 0.276D-01 0.110D-01 0.756D-01-0.692D-01 0.137D-01-0.350D-01 + Coeff-Com: -0.162D+00 0.605D-02-0.191D-02 0.389D+00-0.282D-01-0.200D+00 + Coeff-Com: 0.296D+01-0.194D+01 + Coeff: 0.608D-01-0.688D-01 0.301D-01-0.304D-01 0.156D-01-0.474D-01 + Coeff: 0.276D-01 0.110D-01 0.756D-01-0.692D-01 0.137D-01-0.350D-01 + Coeff: -0.162D+00 0.605D-02-0.191D-02 0.389D+00-0.282D-01-0.200D+00 + Coeff: 0.296D+01-0.194D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.59D-07 MaxDP=4.89D-05 DE=-4.68D-09 OVMax= 4.28D-05 + + Cycle 344 Pass 1 IDiag 3: + E= 89.1509513695419 Delta-E= 0.000000014226 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 344 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 3.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D+00-0.558D+00 0.493D-03 0.862D-02 0.864D-01-0.951D-01 + Coeff-Com: -0.132D-01 0.512D-02 0.125D+00-0.225D-01-0.198D+00 0.300D+00 + Coeff-Com: 0.374D+00-0.862D+00 0.278D+00 0.315D+00-0.148D+00-0.136D+00 + Coeff-Com: -0.712D+00 0.172D+01 + Coeff: 0.531D+00-0.558D+00 0.493D-03 0.862D-02 0.864D-01-0.951D-01 + Coeff: -0.132D-01 0.512D-02 0.125D+00-0.225D-01-0.198D+00 0.300D+00 + Coeff: 0.374D+00-0.862D+00 0.278D+00 0.315D+00-0.148D+00-0.136D+00 + Coeff: -0.712D+00 0.172D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.86D-08 MaxDP=7.47D-06 DE= 1.42D-08 OVMax= 6.96D-06 + + Cycle 345 Pass 1 IDiag 3: + E= 89.1509513716728 Delta-E= 0.000000002131 Rises=F Damp=F + DIIS: error= 4.36D-06 at cycle 345 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.36D-06 + ErrMax= 4.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-09 BMatP= 3.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.680D-02 0.188D-01-0.286D-02-0.339D-01 0.472D-01-0.714D-01 + Coeff-Com: 0.580D-01-0.669D-02 0.120D-01-0.243D-01 0.113D+00-0.373D-01 + Coeff-Com: -0.280D-01-0.296D+00 0.116D+00 0.348D+00-0.216D-01-0.192D+00 + Coeff-Com: -0.228D+00 0.124D+01 + Coeff: -0.680D-02 0.188D-01-0.286D-02-0.339D-01 0.472D-01-0.714D-01 + Coeff: 0.580D-01-0.669D-02 0.120D-01-0.243D-01 0.113D+00-0.373D-01 + Coeff: -0.280D-01-0.296D+00 0.116D+00 0.348D+00-0.216D-01-0.192D+00 + Coeff: -0.228D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.50D-07 MaxDP=1.90D-05 DE= 2.13D-09 OVMax= 3.57D-05 + + Cycle 346 Pass 1 IDiag 3: + E= 89.1509513675637 Delta-E= -0.000000004109 Rises=F Damp=F + DIIS: error= 4.35D-06 at cycle 346 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.35D-06 + ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 3.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.383D+00 0.420D+00-0.197D-01-0.236D-01 0.144D-01-0.685D-01 + Coeff-Com: 0.970D-01-0.233D-01-0.440D-01 0.554D-02 0.311D+00-0.354D+00 + Coeff-Com: 0.260D-01-0.262D+00 0.147D+00 0.333D+00 0.111D-01-0.198D+00 + Coeff-Com: 0.275D+01-0.174D+01 + Coeff: -0.383D+00 0.420D+00-0.197D-01-0.236D-01 0.144D-01-0.685D-01 + Coeff: 0.970D-01-0.233D-01-0.440D-01 0.554D-02 0.311D+00-0.354D+00 + Coeff: 0.260D-01-0.262D+00 0.147D+00 0.333D+00 0.111D-01-0.198D+00 + Coeff: 0.275D+01-0.174D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.67D-07 MaxDP=3.86D-05 DE=-4.11D-09 OVMax= 3.40D-05 + + Cycle 347 Pass 1 IDiag 3: + E= 89.1509513793108 Delta-E= 0.000000011747 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 347 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 3.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.537D+00-0.581D+00 0.305D-01 0.271D-02 0.292D-01-0.242D-01 + Coeff-Com: -0.480D-01 0.112D-01 0.204D+00-0.101D+00-0.462D+00 0.235D+00 + Coeff-Com: 0.539D+00-0.677D+00 0.154D+00 0.467D+00-0.154D+00-0.174D+00 + Coeff-Com: -0.903D+00 0.191D+01 + Coeff: 0.537D+00-0.581D+00 0.305D-01 0.271D-02 0.292D-01-0.242D-01 + Coeff: -0.480D-01 0.112D-01 0.204D+00-0.101D+00-0.462D+00 0.235D+00 + Coeff: 0.539D+00-0.677D+00 0.154D+00 0.467D+00-0.154D+00-0.174D+00 + Coeff: -0.903D+00 0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.92D-07 MaxDP=1.80D-05 DE= 1.17D-08 OVMax= 1.57D-05 + + Cycle 348 Pass 1 IDiag 3: + E= 89.1509513842366 Delta-E= 0.000000004926 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 348 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 3.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.860D-02 0.101D-01-0.159D-01-0.335D-01 0.707D-01-0.965D-01 + Coeff-Com: 0.685D-01-0.169D-01 0.241D-01-0.183D-01-0.793D-02 0.177D+00 + Coeff-Com: -0.165D-01-0.364D+00 0.178D+00 0.242D+00-0.414D-01-0.177D+00 + Coeff-Com: 0.223D-02 0.101D+01 + Coeff: 0.860D-02 0.101D-01-0.159D-01-0.335D-01 0.707D-01-0.965D-01 + Coeff: 0.685D-01-0.169D-01 0.241D-01-0.183D-01-0.793D-02 0.177D+00 + Coeff: -0.165D-01-0.364D+00 0.178D+00 0.242D+00-0.414D-01-0.177D+00 + Coeff: 0.223D-02 0.101D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=1.98D-05 DE= 4.93D-09 OVMax= 2.50D-05 + + Cycle 349 Pass 1 IDiag 3: + E= 89.1509513777737 Delta-E= -0.000000006463 Rises=F Damp=F + DIIS: error= 4.33D-06 at cycle 349 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.33D-06 + ErrMax= 4.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 3.76D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.228D+00 0.267D+00-0.497D-01 0.145D-01 0.497D-01-0.122D+00 + Coeff-Com: 0.116D+00-0.383D-01-0.702D-01 0.559D-01 0.255D+00 0.360D-01 + Coeff-Com: -0.323D-01-0.470D+00 0.227D+00 0.184D+00-0.292D-01-0.174D+00 + Coeff-Com: 0.218D+01-0.117D+01 + Coeff: -0.228D+00 0.267D+00-0.497D-01 0.145D-01 0.497D-01-0.122D+00 + Coeff: 0.116D+00-0.383D-01-0.702D-01 0.559D-01 0.255D+00 0.360D-01 + Coeff: -0.323D-01-0.470D+00 0.227D+00 0.184D+00-0.292D-01-0.174D+00 + Coeff: 0.218D+01-0.117D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.53D-05 DE=-6.46D-09 OVMax= 2.70D-05 + + Cycle 350 Pass 1 IDiag 3: + E= 89.1509513858427 Delta-E= 0.000000008069 Rises=F Damp=F + DIIS: error= 4.31D-06 at cycle 350 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.31D-06 + ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-09 BMatP= 3.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.719D+00-0.774D+00 0.487D-01-0.174D-01 0.330D-01 0.164D-01 + Coeff-Com: -0.931D-01 0.375D-01 0.143D+00-0.615D-01-0.204D+00 0.882D-01 + Coeff-Com: 0.558D-01-0.187D+00 0.457D-01 0.435D+00-0.951D-01-0.203D+00 + Coeff-Com: -0.171D+01 0.273D+01 + Coeff: 0.719D+00-0.774D+00 0.487D-01-0.174D-01 0.330D-01 0.164D-01 + Coeff: -0.931D-01 0.375D-01 0.143D+00-0.615D-01-0.204D+00 0.882D-01 + Coeff: 0.558D-01-0.187D+00 0.457D-01 0.435D+00-0.951D-01-0.203D+00 + Coeff: -0.171D+01 0.273D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-07 MaxDP=3.83D-05 DE= 8.07D-09 OVMax= 3.38D-05 + + Cycle 351 Pass 1 IDiag 3: + E= 89.1509513957599 Delta-E= 0.000000009917 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 351 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 3.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D-01-0.257D-01-0.340D-01-0.953D-02 0.874D-01-0.121D+00 + Coeff-Com: 0.713D-01-0.235D-01 0.149D-01 0.144D-01-0.593D-01 0.306D+00 + Coeff-Com: 0.488D-01-0.576D+00 0.253D+00 0.221D+00-0.757D-01-0.145D+00 + Coeff-Com: -0.196D+00 0.120D+01 + Coeff: 0.468D-01-0.257D-01-0.340D-01-0.953D-02 0.874D-01-0.121D+00 + Coeff: 0.713D-01-0.235D-01 0.149D-01 0.144D-01-0.593D-01 0.306D+00 + Coeff: 0.488D-01-0.576D+00 0.253D+00 0.221D+00-0.757D-01-0.145D+00 + Coeff: -0.196D+00 0.120D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.57D-07 MaxDP=2.29D-05 DE= 9.92D-09 OVMax= 2.01D-05 + + Cycle 352 Pass 1 IDiag 3: + E= 89.1509513898218 Delta-E= -0.000000005938 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 352 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.28D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-09 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.658D-01-0.465D-01-0.341D-01-0.573D-02 0.852D-01-0.117D+00 + Coeff-Com: 0.665D-01-0.235D-01 0.108D-01 0.205D-01-0.467D-01 0.288D+00 + Coeff-Com: 0.645D-01-0.585D+00 0.251D+00 0.223D+00-0.743D-01-0.150D+00 + Coeff-Com: 0.127D+01-0.264D+00 + Coeff: 0.658D-01-0.465D-01-0.341D-01-0.573D-02 0.852D-01-0.117D+00 + Coeff: 0.665D-01-0.235D-01 0.108D-01 0.205D-01-0.467D-01 0.288D+00 + Coeff: 0.645D-01-0.585D+00 0.251D+00 0.223D+00-0.743D-01-0.150D+00 + Coeff: 0.127D+01-0.264D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=8.68D-07 DE=-5.94D-09 OVMax= 7.86D-07 + + Cycle 353 Pass 1 IDiag 3: + E= 89.1509513898645 Delta-E= 0.000000000043 Rises=F Damp=F + DIIS: error= 4.28D-06 at cycle 353 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.28D-06 + ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-09 BMatP= 3.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D+00-0.294D+00 0.164D-01-0.439D-01 0.511D-01-0.491D-01 + Coeff-Com: 0.129D-01 0.100D-01 0.890D-01-0.782D-01-0.385D-01-0.104D-01 + Coeff-Com: 0.918D-01-0.327D+00 0.111D+00 0.402D+00-0.485D-01-0.186D+00 + Coeff-Com: -0.229D+00 0.124D+01 + Coeff: 0.284D+00-0.294D+00 0.164D-01-0.439D-01 0.511D-01-0.491D-01 + Coeff: 0.129D-01 0.100D-01 0.890D-01-0.782D-01-0.385D-01-0.104D-01 + Coeff: 0.918D-01-0.327D+00 0.111D+00 0.402D+00-0.485D-01-0.186D+00 + Coeff: -0.229D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.45D-07 MaxDP=1.57D-05 DE= 4.27D-11 OVMax= 2.89D-05 + + Cycle 354 Pass 1 IDiag 3: + E= 89.1509513839928 Delta-E= -0.000000005872 Rises=F Damp=F + DIIS: error= 4.29D-06 at cycle 354 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.28D-06 + ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 3.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D+00-0.537D+00 0.593D-01-0.297D-01-0.528D-02 0.202D-01 + Coeff-Com: -0.704D-01 0.476D-01 0.191D+00-0.147D+00-0.139D+00-0.286D+00 + Coeff-Com: 0.119D+00-0.105D+00 0.583D-01 0.578D+00-0.659D-01-0.189D+00 + Coeff-Com: 0.380D+01-0.279D+01 + Coeff: 0.493D+00-0.537D+00 0.593D-01-0.297D-01-0.528D-02 0.202D-01 + Coeff: -0.704D-01 0.476D-01 0.191D+00-0.147D+00-0.139D+00-0.286D+00 + Coeff: 0.119D+00-0.105D+00 0.583D-01 0.578D+00-0.659D-01-0.189D+00 + Coeff: 0.380D+01-0.279D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.23D-07 MaxDP=6.96D-05 DE=-5.87D-09 OVMax= 6.07D-05 + + Cycle 355 Pass 1 IDiag 3: + E= 89.1509514049312 Delta-E= 0.000000020938 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 355 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 3.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D+00-0.398D+00-0.240D-01 0.581D-01 0.440D-01-0.557D-01 + Coeff-Com: -0.225D-01-0.143D-01 0.118D-01 0.680D-01 0.167D+00-0.600D-01 + Coeff-Com: 0.312D+00-0.877D+00 0.301D+00 0.376D+00-0.116D+00-0.160D+00 + Coeff-Com: -0.353D+00 0.136D+01 + Coeff: 0.383D+00-0.398D+00-0.240D-01 0.581D-01 0.440D-01-0.557D-01 + Coeff: -0.225D-01-0.143D-01 0.118D-01 0.680D-01 0.167D+00-0.600D-01 + Coeff: 0.312D+00-0.877D+00 0.301D+00 0.376D+00-0.116D+00-0.160D+00 + Coeff: -0.353D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.01D-07 MaxDP=6.85D-06 DE= 2.09D-08 OVMax= 6.80D-06 + + Cycle 356 Pass 1 IDiag 3: + E= 89.1509514043328 Delta-E= -0.000000000598 Rises=F Damp=F + DIIS: error= 4.22D-06 at cycle 356 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.20D-06 + ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 3.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D+00-0.191D+00 0.104D-01-0.422D-01 0.522D-01-0.641D-01 + Coeff-Com: 0.306D-01 0.629D-02 0.783D-01-0.726D-01 0.284D-01 0.242D-01 + Coeff-Com: -0.351D-01-0.255D+00 0.101D+00 0.384D+00-0.461D-01-0.209D+00 + Coeff-Com: -0.818D-01 0.109D+01 + Coeff: 0.189D+00-0.191D+00 0.104D-01-0.422D-01 0.522D-01-0.641D-01 + Coeff: 0.306D-01 0.629D-02 0.783D-01-0.726D-01 0.284D-01 0.242D-01 + Coeff: -0.351D-01-0.255D+00 0.101D+00 0.384D+00-0.461D-01-0.209D+00 + Coeff: -0.818D-01 0.109D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.72D-07 MaxDP=2.04D-05 DE=-5.98D-10 OVMax= 3.87D-05 + + Cycle 357 Pass 1 IDiag 3: + E= 89.1509514014997 Delta-E= -0.000000002833 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 357 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.20D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-09 BMatP= 3.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.806D-01 0.838D-01 0.265D-01-0.507D-01 0.131D-01-0.808D-01 + Coeff-Com: 0.744D-01 0.153D-01 0.121D+00-0.147D+00 0.234D+00-0.311D+00 + Coeff-Com: -0.204D+00 0.680D-01 0.286D-01 0.447D+00 0.419D-02-0.258D+00 + Coeff-Com: 0.289D+01-0.187D+01 + Coeff: -0.806D-01 0.838D-01 0.265D-01-0.507D-01 0.131D-01-0.808D-01 + Coeff: 0.744D-01 0.153D-01 0.121D+00-0.147D+00 0.234D+00-0.311D+00 + Coeff: -0.204D+00 0.680D-01 0.286D-01 0.447D+00 0.419D-02-0.258D+00 + Coeff: 0.289D+01-0.187D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.61D-07 MaxDP=4.79D-05 DE=-2.83D-09 OVMax= 4.18D-05 + + Cycle 358 Pass 1 IDiag 3: + E= 89.1509514143509 Delta-E= 0.000000012851 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 358 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 3.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D+00-0.438D+00 0.364D-02-0.275D-01 0.889D-01-0.946D-01 + Coeff-Com: -0.342D-02 0.115D-01 0.188D+00-0.101D+00-0.314D+00 0.383D+00 + Coeff-Com: 0.431D+00-0.859D+00 0.250D+00 0.365D+00-0.141D+00-0.175D+00 + Coeff-Com: -0.610D+00 0.162D+01 + Coeff: 0.422D+00-0.438D+00 0.364D-02-0.275D-01 0.889D-01-0.946D-01 + Coeff: -0.342D-02 0.115D-01 0.188D+00-0.101D+00-0.314D+00 0.383D+00 + Coeff: 0.431D+00-0.859D+00 0.250D+00 0.365D+00-0.141D+00-0.175D+00 + Coeff: -0.610D+00 0.162D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.66D-08 MaxDP=7.39D-06 DE= 1.29D-08 OVMax= 6.56D-06 + + Cycle 359 Pass 1 IDiag 3: + E= 89.1509514156778 Delta-E= 0.000000001327 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 359 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.16D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D+00-0.117D+00-0.620D-02-0.350D-01 0.640D-01-0.804D-01 + Coeff-Com: 0.454D-01-0.147D-02 0.320D-01-0.382D-01 0.102D+00 0.215D-01 + Coeff-Com: -0.143D-01-0.355D+00 0.127D+00 0.364D+00-0.368D-01-0.206D+00 + Coeff-Com: -0.766D-02 0.102D+01 + Coeff: 0.126D+00-0.117D+00-0.620D-02-0.350D-01 0.640D-01-0.804D-01 + Coeff: 0.454D-01-0.147D-02 0.320D-01-0.382D-01 0.102D+00 0.215D-01 + Coeff: -0.143D-01-0.355D+00 0.127D+00 0.364D+00-0.368D-01-0.206D+00 + Coeff: -0.766D-02 0.102D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=1.49D-05 DE= 1.33D-09 OVMax= 2.87D-05 + + Cycle 360 Pass 1 IDiag 3: + E= 89.1509514109539 Delta-E= -0.000000004724 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 360 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-09 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+00 0.150D+00-0.287D-01-0.113D-01 0.367D-01-0.746D-01 + Coeff-Com: 0.683D-01-0.111D-01-0.573D-01 0.263D-01 0.431D+00-0.279D+00 + Coeff-Com: -0.961D-01-0.321D+00 0.136D+00 0.374D+00-0.132D-01-0.220D+00 + Coeff-Com: 0.262D+01-0.161D+01 + Coeff: -0.120D+00 0.150D+00-0.287D-01-0.113D-01 0.367D-01-0.746D-01 + Coeff: 0.683D-01-0.111D-01-0.573D-01 0.263D-01 0.431D+00-0.279D+00 + Coeff: -0.961D-01-0.321D+00 0.136D+00 0.374D+00-0.132D-01-0.220D+00 + Coeff: 0.262D+01-0.161D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.15D-07 MaxDP=3.20D-05 DE=-4.72D-09 OVMax= 3.45D-05 + + Cycle 361 Pass 1 IDiag 1: + E= 89.1509514207191 Delta-E= 0.000000009765 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 361 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 3.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.848D+00-0.903D+00 0.250D-01 0.253D-01 0.267D-01 0.510D-02 + Coeff-Com: -0.839D-01 0.223D-01 0.111D+00-0.242D-01-0.104D+00-0.645D-01 + Coeff-Com: 0.378D+00-0.568D+00 0.120D+00 0.493D+00-0.987D-01-0.221D+00 + Coeff-Com: -0.953D+00 0.196D+01 + Coeff: 0.848D+00-0.903D+00 0.250D-01 0.253D-01 0.267D-01 0.510D-02 + Coeff: -0.839D-01 0.223D-01 0.111D+00-0.242D-01-0.104D+00-0.645D-01 + Coeff: 0.378D+00-0.568D+00 0.120D+00 0.493D+00-0.987D-01-0.221D+00 + Coeff: -0.953D+00 0.196D+01 + RMSDP=2.34D-07 MaxDP=2.25D-05 DE= 9.77D-09 OVMax= 3.45D-05 + + Cycle 362 Pass 1 IDiag 3: + E= 89.1509514262098 Delta-E= 0.000000005491 Rises=F Damp=F + DIIS: error= 4.18D-06 at cycle 362 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.16D-06 + ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 3.51D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D+00 0.185D+00-0.299D-01-0.320D-01 0.695D-01-0.119D+00 + Coeff-Com: 0.995D-01-0.158D-01 0.443D-02-0.247D-01 0.181D+00 0.342D-02 + Coeff-Com: 0.599D-01-0.515D+00 0.208D+00 0.285D+00-0.163D-01-0.198D+00 + Coeff-Com: -0.390D+00 0.140D+01 + Coeff: -0.152D+00 0.185D+00-0.299D-01-0.320D-01 0.695D-01-0.119D+00 + Coeff: 0.995D-01-0.158D-01 0.443D-02-0.247D-01 0.181D+00 0.342D-02 + Coeff: 0.599D-01-0.515D+00 0.208D+00 0.285D+00-0.163D-01-0.198D+00 + Coeff: -0.390D+00 0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=1.18D-05 DE= 5.49D-09 OVMax= 2.33D-05 + + Cycle 363 Pass 1 IDiag 3: + E= 89.1509514229629 Delta-E= -0.000000003247 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 363 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D+00 0.300D+00-0.475D-01-0.203D-02 0.527D-01-0.129D+00 + Coeff-Com: 0.120D+00-0.289D-01-0.176D-01-0.724D-03 0.247D+00-0.140D+00 + Coeff-Com: 0.217D+00-0.639D+00 0.260D+00 0.275D+00-0.156D-01-0.200D+00 + Coeff-Com: 0.194D+01-0.929D+00 + Coeff: -0.259D+00 0.300D+00-0.475D-01-0.203D-02 0.527D-01-0.129D+00 + Coeff: 0.120D+00-0.289D-01-0.176D-01-0.724D-03 0.247D+00-0.140D+00 + Coeff: 0.217D+00-0.639D+00 0.260D+00 0.275D+00-0.156D-01-0.200D+00 + Coeff: 0.194D+01-0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.36D-06 DE=-3.25D-09 OVMax= 1.23D-05 + + Cycle 364 Pass 1 IDiag 3: + E= 89.1509514252512 Delta-E= 0.000000002288 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 364 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.12D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.527D+00-0.564D+00 0.380D-01-0.283D-01 0.158D-01-0.102D-01 + Coeff-Com: -0.185D-01 0.135D-01 0.175D+00-0.127D+00-0.278D+00 0.119D-01 + Coeff-Com: 0.269D+00-0.295D+00 0.969D-01 0.475D+00-0.834D-01-0.229D+00 + Coeff-Com: -0.259D+01 0.360D+01 + Coeff: 0.527D+00-0.564D+00 0.380D-01-0.283D-01 0.158D-01-0.102D-01 + Coeff: -0.185D-01 0.135D-01 0.175D+00-0.127D+00-0.278D+00 0.119D-01 + Coeff: 0.269D+00-0.295D+00 0.969D-01 0.475D+00-0.834D-01-0.229D+00 + Coeff: -0.259D+01 0.360D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=1.39D-05 DE= 2.29D-09 OVMax= 1.24D-05 + + Cycle 365 Pass 1 IDiag 3: + E= 89.1509514281524 Delta-E= 0.000000002901 Rises=F Damp=F + DIIS: error= 4.20D-06 at cycle 365 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.13D-06 + ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D+00-0.154D+00-0.128D-01-0.365D-01 0.775D-01-0.847D-01 + Coeff-Com: 0.413D-01-0.425D-02 0.457D-01-0.349D-01-0.123D-01 0.155D+00 + Coeff-Com: 0.116D+00-0.524D+00 0.171D+00 0.335D+00-0.539D-01-0.195D+00 + Coeff-Com: 0.197D+00 0.810D+00 + Coeff: 0.164D+00-0.154D+00-0.128D-01-0.365D-01 0.775D-01-0.847D-01 + Coeff: 0.413D-01-0.425D-02 0.457D-01-0.349D-01-0.123D-01 0.155D+00 + Coeff: 0.116D+00-0.524D+00 0.171D+00 0.335D+00-0.539D-01-0.195D+00 + Coeff: 0.197D+00 0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=2.64D-05 DE= 2.90D-09 OVMax= 2.32D-05 + + Cycle 366 Pass 1 IDiag 3: + E= 89.1509514212721 Delta-E= -0.000000006880 Rises=F Damp=F + DIIS: error= 4.17D-06 at cycle 366 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.17D-06 + ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-09 BMatP= 3.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.571D-01 0.930D-01-0.613D-01 0.118D-01 0.856D-01-0.116D+00 + Coeff-Com: 0.646D-01-0.267D-01-0.486D-01 0.689D-01 0.202D+00 0.739D-01 + Coeff-Com: 0.247D+00-0.850D+00 0.283D+00 0.269D+00-0.639D-01-0.181D+00 + Coeff-Com: 0.247D+01-0.146D+01 + Coeff: -0.571D-01 0.930D-01-0.613D-01 0.118D-01 0.856D-01-0.116D+00 + Coeff: 0.646D-01-0.267D-01-0.486D-01 0.689D-01 0.202D+00 0.739D-01 + Coeff: 0.247D+00-0.850D+00 0.283D+00 0.269D+00-0.639D-01-0.181D+00 + Coeff: 0.247D+01-0.146D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.88D-07 MaxDP=2.78D-05 DE=-6.88D-09 OVMax= 3.61D-05 + + Cycle 367 Pass 1 IDiag 3: + E= 89.1509514302597 Delta-E= 0.000000008988 Rises=F Damp=F + DIIS: error= 4.16D-06 at cycle 367 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.16D-06 + ErrMax= 4.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 3.53D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.434D+00-0.462D+00 0.287D-01-0.201D-01 0.246D-01-0.437D-01 + Coeff-Com: -0.477D-02 0.278D-01 0.159D+00-0.118D+00-0.162D+00-0.214D-01 + Coeff-Com: 0.156D+00-0.260D+00 0.531D-01 0.480D+00-0.751D-01-0.206D+00 + Coeff-Com: -0.113D+01 0.214D+01 + Coeff: 0.434D+00-0.462D+00 0.287D-01-0.201D-01 0.246D-01-0.437D-01 + Coeff: -0.477D-02 0.278D-01 0.159D+00-0.118D+00-0.162D+00-0.214D-01 + Coeff: 0.156D+00-0.260D+00 0.531D-01 0.480D+00-0.751D-01-0.206D+00 + Coeff: -0.113D+01 0.214D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.21D-07 MaxDP=3.02D-05 DE= 8.99D-09 OVMax= 2.70D-05 + + Cycle 368 Pass 1 IDiag 3: + E= 89.1509514370582 Delta-E= 0.000000006798 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 368 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.15D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D+00-0.142D+00-0.244D-01-0.208D-01 0.873D-01-0.106D+00 + Coeff-Com: 0.494D-01-0.106D-01 0.341D-01-0.749D-02 0.896D-02 0.179D+00 + Coeff-Com: 0.173D+00-0.674D+00 0.254D+00 0.279D+00-0.635D-01-0.181D+00 + Coeff-Com: -0.386D+00 0.139D+01 + Coeff: 0.156D+00-0.142D+00-0.244D-01-0.208D-01 0.873D-01-0.106D+00 + Coeff: 0.494D-01-0.106D-01 0.341D-01-0.749D-02 0.896D-02 0.179D+00 + Coeff: 0.173D+00-0.674D+00 0.254D+00 0.279D+00-0.635D-01-0.181D+00 + Coeff: -0.386D+00 0.139D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.15D-05 DE= 6.80D-09 OVMax= 1.49D-05 + + Cycle 369 Pass 1 IDiag 3: + E= 89.1509514337122 Delta-E= -0.000000003346 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 369 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D+00-0.160D+00-0.196D-01-0.204D-01 0.778D-01-0.993D-01 + Coeff-Com: 0.464D-01-0.647D-02 0.499D-01-0.234D-01-0.150D-01 0.150D+00 + Coeff-Com: 0.195D+00-0.645D+00 0.230D+00 0.310D+00-0.648D-01-0.186D+00 + Coeff-Com: 0.126D+01-0.252D+00 + Coeff: 0.171D+00-0.160D+00-0.196D-01-0.204D-01 0.778D-01-0.993D-01 + Coeff: 0.464D-01-0.647D-02 0.499D-01-0.234D-01-0.150D-01 0.150D+00 + Coeff: 0.195D+00-0.645D+00 0.230D+00 0.310D+00-0.648D-01-0.186D+00 + Coeff: 0.126D+01-0.252D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.82D-08 MaxDP=2.58D-06 DE=-3.35D-09 OVMax= 3.65D-06 + + Cycle 370 Pass 1 IDiag 3: + E= 89.1509514327927 Delta-E= -0.000000000919 Rises=F Damp=F + DIIS: error= 4.13D-06 at cycle 370 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.11D-06 + ErrMax= 4.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 3.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.321D+00 0.126D-01-0.558D-01 0.788D-01-0.727D-01 + Coeff-Com: 0.214D-01 0.819D-02 0.876D-01-0.742D-01-0.933D-01 0.182D+00 + Coeff-Com: -0.421D-02-0.317D+00 0.124D+00 0.349D+00-0.502D-01-0.198D+00 + Coeff-Com: 0.849D+00 0.159D+00 + Coeff: 0.316D+00-0.321D+00 0.126D-01-0.558D-01 0.788D-01-0.727D-01 + Coeff: 0.214D-01 0.819D-02 0.876D-01-0.742D-01-0.933D-01 0.182D+00 + Coeff: -0.421D-02-0.317D+00 0.124D+00 0.349D+00-0.502D-01-0.198D+00 + Coeff: 0.849D+00 0.159D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.75D-05 DE=-9.19D-10 OVMax= 1.71D-05 + + Cycle 371 Pass 1 IDiag 3: + E= 89.1509514277941 Delta-E= -0.000000004999 Rises=F Damp=F + DIIS: error= 4.12D-06 at cycle 371 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.12D-06 + ErrMax= 4.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 3.42D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.572D+00-0.613D+00 0.385D-01-0.108D-01 0.284D-01-0.158D-01 + Coeff-Com: -0.500D-01 0.276D-01 0.114D+00-0.715D-01 0.173D-01-0.161D-01 + Coeff-Com: -0.627D-01-0.211D+00 0.672D-01 0.495D+00-0.831D-01-0.235D+00 + Coeff-Com: 0.418D+01-0.317D+01 + Coeff: 0.572D+00-0.613D+00 0.385D-01-0.108D-01 0.284D-01-0.158D-01 + Coeff: -0.500D-01 0.276D-01 0.114D+00-0.715D-01 0.173D-01-0.161D-01 + Coeff: -0.627D-01-0.211D+00 0.672D-01 0.495D+00-0.831D-01-0.235D+00 + Coeff: 0.418D+01-0.317D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.19D-07 MaxDP=6.13D-05 DE=-5.00D-09 OVMax= 5.31D-05 + + Cycle 372 Pass 1 IDiag 3: + E= 89.1509514443942 Delta-E= 0.000000016600 Rises=F Damp=F + DIIS: error= 4.15D-06 at cycle 372 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.12D-06 + ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D+00-0.272D+00-0.306D-01 0.936D-02 0.794D-01-0.789D-01 + Coeff-Com: -0.355D-02 0.566D-03 0.953D-02 0.352D-01 0.118D+00-0.296D-01 + Coeff-Com: 0.235D+00-0.692D+00 0.247D+00 0.350D+00-0.716D-01-0.192D+00 + Coeff-Com: -0.411D+00 0.142D+01 + Coeff: 0.278D+00-0.272D+00-0.306D-01 0.936D-02 0.794D-01-0.789D-01 + Coeff: -0.355D-02 0.566D-03 0.953D-02 0.352D-01 0.118D+00-0.296D-01 + Coeff: 0.235D+00-0.692D+00 0.247D+00 0.350D+00-0.716D-01-0.192D+00 + Coeff: -0.411D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.43D-08 MaxDP=3.96D-06 DE= 1.66D-08 OVMax= 6.35D-06 + + Cycle 373 Pass 1 IDiag 3: + E= 89.1509514445170 Delta-E= 0.000000000123 Rises=F Damp=F + DIIS: error= 4.11D-06 at cycle 373 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.11D-06 + ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.316D+00-0.323D+00 0.181D-01-0.612D-01 0.686D-01-0.656D-01 + Coeff-Com: 0.246D-01 0.114D-01 0.987D-01-0.995D-01-0.650D-01 0.115D+00 + Coeff-Com: -0.300D-02-0.288D+00 0.105D+00 0.408D+00-0.456D-01-0.226D+00 + Coeff-Com: -0.249D+00 0.126D+01 + Coeff: 0.316D+00-0.323D+00 0.181D-01-0.612D-01 0.686D-01-0.656D-01 + Coeff: 0.246D-01 0.114D-01 0.987D-01-0.995D-01-0.650D-01 0.115D+00 + Coeff: -0.300D-02-0.288D+00 0.105D+00 0.408D+00-0.456D-01-0.226D+00 + Coeff: -0.249D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.56D-07 MaxDP=1.80D-05 DE= 1.23D-10 OVMax= 3.53D-05 + + Cycle 374 Pass 1 IDiag 3: + E= 89.1509514426843 Delta-E= -0.000000001833 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 374 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-09 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D+00-0.262D+00 0.391D-01-0.718D-01 0.418D-01-0.714D-01 + Coeff-Com: 0.490D-01 0.198D-01 0.143D+00-0.163D+00-0.525D-02-0.961D-01 + Coeff-Com: -0.409D-01-0.118D+00 0.920D-01 0.452D+00-0.139D-01-0.260D+00 + Coeff-Com: 0.246D+01-0.144D+01 + Coeff: 0.250D+00-0.262D+00 0.391D-01-0.718D-01 0.418D-01-0.714D-01 + Coeff: 0.490D-01 0.198D-01 0.143D+00-0.163D+00-0.525D-02-0.961D-01 + Coeff: -0.409D-01-0.118D+00 0.920D-01 0.452D+00-0.139D-01-0.260D+00 + Coeff: 0.246D+01-0.144D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=2.89D-05 DE=-1.83D-09 OVMax= 2.73D-05 + + Cycle 375 Pass 1 IDiag 3: + E= 89.1509514499585 Delta-E= 0.000000007274 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 375 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.230D+00-0.223D+00-0.138D-01-0.397D-01 0.838D-01-0.106D+00 + Coeff-Com: 0.513D-01-0.332D-02 0.149D+00-0.110D+00-0.333D+00 0.439D+00 + Coeff-Com: 0.308D+00-0.723D+00 0.241D+00 0.345D+00-0.102D+00-0.204D+00 + Coeff-Com: -0.904D+00 0.191D+01 + Coeff: 0.230D+00-0.223D+00-0.138D-01-0.397D-01 0.838D-01-0.106D+00 + Coeff: 0.513D-01-0.332D-02 0.149D+00-0.110D+00-0.333D+00 0.439D+00 + Coeff: 0.308D+00-0.723D+00 0.241D+00 0.345D+00-0.102D+00-0.204D+00 + Coeff: -0.904D+00 0.191D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.81D-08 MaxDP=4.10D-06 DE= 7.27D-09 OVMax= 6.42D-06 + + Cycle 376 Pass 1 IDiag 3: + E= 89.1509514516029 Delta-E= 0.000000001644 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 376 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.08D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.240D+00 0.198D-02-0.556D-01 0.815D-01-0.762D-01 + Coeff-Com: 0.344D-01 0.324D-02 0.249D-01-0.485D-01 0.102D+00 0.490D-01 + Coeff-Com: -0.622D-01-0.322D+00 0.118D+00 0.390D+00-0.235D-01-0.232D+00 + Coeff-Com: -0.325D+00 0.133D+01 + Coeff: 0.247D+00-0.240D+00 0.198D-02-0.556D-01 0.815D-01-0.762D-01 + Coeff: 0.344D-01 0.324D-02 0.249D-01-0.485D-01 0.102D+00 0.490D-01 + Coeff: -0.622D-01-0.322D+00 0.118D+00 0.390D+00-0.235D-01-0.232D+00 + Coeff: -0.325D+00 0.133D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=1.10D-05 DE= 1.64D-09 OVMax= 2.25D-05 + + Cycle 377 Pass 1 IDiag 3: + E= 89.1509514478266 Delta-E= -0.000000003776 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 377 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.04D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 3.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.102D+00-0.861D-01-0.124D-01-0.290D-01 0.505D-01-0.527D-01 + Coeff-Com: 0.315D-01 0.209D-03-0.362D-01 0.316D-02 0.273D+00-0.152D+00 + Coeff-Com: -0.448D-01-0.345D+00 0.148D+00 0.412D+00-0.308D-01-0.241D+00 + Coeff-Com: 0.293D+01-0.192D+01 + Coeff: 0.102D+00-0.861D-01-0.124D-01-0.290D-01 0.505D-01-0.527D-01 + Coeff: 0.315D-01 0.209D-03-0.362D-01 0.316D-02 0.273D+00-0.152D+00 + Coeff: -0.448D-01-0.345D+00 0.148D+00 0.412D+00-0.308D-01-0.241D+00 + Coeff: 0.293D+01-0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.86D-07 MaxDP=2.70D-05 DE=-3.78D-09 OVMax= 3.46D-05 + + Cycle 378 Pass 1 IDiag 3: + E= 89.1509514558629 Delta-E= 0.000000008036 Rises=F Damp=F + DIIS: error= 4.07D-06 at cycle 378 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.04D-06 + ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.661D+00-0.690D+00 0.768D-02-0.358D-02 0.474D-01-0.239D-01 + Coeff-Com: -0.405D-01 0.185D-01 0.906D-01-0.418D-01-0.488D-01-0.477D-01 + Coeff-Com: 0.311D+00-0.565D+00 0.155D+00 0.476D+00-0.736D-01-0.244D+00 + Coeff-Com: -0.949D+00 0.196D+01 + Coeff: 0.661D+00-0.690D+00 0.768D-02-0.358D-02 0.474D-01-0.239D-01 + Coeff: -0.405D-01 0.185D-01 0.906D-01-0.418D-01-0.488D-01-0.477D-01 + Coeff: 0.311D+00-0.565D+00 0.155D+00 0.476D+00-0.736D-01-0.244D+00 + Coeff: -0.949D+00 0.196D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=1.83D-05 DE= 8.04D-09 OVMax= 1.62D-05 + + Cycle 379 Pass 1 IDiag 3: + E= 89.1509514603940 Delta-E= 0.000000004531 Rises=F Damp=F + DIIS: error= 4.09D-06 at cycle 379 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.07D-06 + ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-01 0.513D-01-0.237D-01-0.467D-01 0.838D-01-0.121D+00 + Coeff-Com: 0.909D-01-0.144D-01 0.435D-01-0.634D-01 0.238D-01 0.240D+00 + Coeff-Com: -0.931D-01-0.393D+00 0.203D+00 0.279D+00-0.441D-01-0.201D+00 + Coeff-Com: -0.938D+00 0.195D+01 + Coeff: -0.230D-01 0.513D-01-0.237D-01-0.467D-01 0.838D-01-0.121D+00 + Coeff: 0.909D-01-0.144D-01 0.435D-01-0.634D-01 0.238D-01 0.240D+00 + Coeff: -0.931D-01-0.393D+00 0.203D+00 0.279D+00-0.441D-01-0.201D+00 + Coeff: -0.938D+00 0.195D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=6.37D-06 DE= 4.53D-09 OVMax= 1.24D-05 + + Cycle 380 Pass 1 IDiag 3: + E= 89.1509514596855 Delta-E= -0.000000000708 Rises=F Damp=F + DIIS: error= 4.03D-06 at cycle 380 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.03D-06 + ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 3.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D+00-0.234D+00-0.868D-02-0.415D-01 0.802D-01-0.896D-01 + Coeff-Com: 0.431D-01-0.142D-02 0.660D-01-0.638D-01-0.306D-01 0.179D+00 + Coeff-Com: 0.385D-01-0.443D+00 0.173D+00 0.352D+00-0.512D-01-0.220D+00 + Coeff-Com: 0.962D+00 0.484D-01 + Coeff: 0.241D+00-0.234D+00-0.868D-02-0.415D-01 0.802D-01-0.896D-01 + Coeff: 0.431D-01-0.142D-02 0.660D-01-0.638D-01-0.306D-01 0.179D+00 + Coeff: 0.385D-01-0.443D+00 0.173D+00 0.352D+00-0.512D-01-0.220D+00 + Coeff: 0.962D+00 0.484D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=9.50D-06 DE=-7.08D-10 OVMax= 1.24D-05 + + Cycle 381 Pass 1 IDiag 3: + E= 89.1509514566742 Delta-E= -0.000000003011 Rises=F Damp=F + DIIS: error= 4.04D-06 at cycle 381 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 4.03D-06 + ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 3.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.875D+00-0.921D+00 0.287D-01-0.113D-01 0.588D-01-0.317D-01 + Coeff-Com: -0.418D-01 0.220D-01 0.946D-01-0.535D-01-0.208D+00 0.306D-01 + Coeff-Com: 0.248D+00-0.382D+00 0.560D-01 0.524D+00-0.771D-01-0.222D+00 + Coeff-Com: 0.524D+01-0.423D+01 + Coeff: 0.875D+00-0.921D+00 0.287D-01-0.113D-01 0.588D-01-0.317D-01 + Coeff: -0.418D-01 0.220D-01 0.946D-01-0.535D-01-0.208D+00 0.306D-01 + Coeff: 0.248D+00-0.382D+00 0.560D-01 0.524D+00-0.771D-01-0.222D+00 + Coeff: 0.524D+01-0.423D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.63D-07 MaxDP=4.89D-05 DE=-3.01D-09 OVMax= 4.31D-05 + + Cycle 382 Pass 1 IDiag 3: + E= 89.1509514698937 Delta-E= 0.000000013220 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 382 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D+00-0.471D+00-0.247D-01 0.182D-01 0.100D+00-0.103D+00 + Coeff-Com: 0.156D-02-0.125D-02-0.124D-01 0.467D-01 0.127D+00 0.842D-01 + Coeff-Com: 0.215D+00-0.785D+00 0.279D+00 0.304D+00-0.747D-01-0.177D+00 + Coeff-Com: -0.488D+00 0.150D+01 + Coeff: 0.465D+00-0.471D+00-0.247D-01 0.182D-01 0.100D+00-0.103D+00 + Coeff: 0.156D-02-0.125D-02-0.124D-01 0.467D-01 0.127D+00 0.842D-01 + Coeff: 0.215D+00-0.785D+00 0.279D+00 0.304D+00-0.747D-01-0.177D+00 + Coeff: -0.488D+00 0.150D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.17D-08 MaxDP=5.70D-06 DE= 1.32D-08 OVMax= 7.82D-06 + + Cycle 383 Pass 1 IDiag 3: + E= 89.1509514704476 Delta-E= 0.000000000554 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 383 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.94D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.242D+00-0.243D+00 0.154D-01-0.704D-01 0.766D-01-0.699D-01 + Coeff-Com: 0.263D-01 0.148D-01 0.100D+00-0.112D+00-0.820D-01 0.116D+00 + Coeff-Com: -0.436D-01-0.213D+00 0.527D-01 0.455D+00-0.394D-01-0.236D+00 + Coeff-Com: -0.340D+00 0.135D+01 + Coeff: 0.242D+00-0.243D+00 0.154D-01-0.704D-01 0.766D-01-0.699D-01 + Coeff: 0.263D-01 0.148D-01 0.100D+00-0.112D+00-0.820D-01 0.116D+00 + Coeff: -0.436D-01-0.213D+00 0.527D-01 0.455D+00-0.394D-01-0.236D+00 + Coeff: -0.340D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.75D-07 MaxDP=1.80D-05 DE= 5.54D-10 OVMax= 3.53D-05 + + Cycle 384 Pass 1 IDiag 3: + E= 89.1509514696163 Delta-E= -0.000000000831 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 384 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 3.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.905D-01-0.864D-01 0.237D-01-0.775D-01 0.585D-01-0.976D-01 + Coeff-Com: 0.681D-01 0.187D-01 0.150D+00-0.180D+00-0.830D-01-0.736D-01 + Coeff-Com: -0.806D-01 0.175D-01 0.994D-02 0.500D+00-0.314D-02-0.269D+00 + Coeff-Com: 0.242D+01-0.140D+01 + Coeff: 0.905D-01-0.864D-01 0.237D-01-0.775D-01 0.585D-01-0.976D-01 + Coeff: 0.681D-01 0.187D-01 0.150D+00-0.180D+00-0.830D-01-0.736D-01 + Coeff: -0.806D-01 0.175D-01 0.994D-02 0.500D+00-0.314D-02-0.269D+00 + Coeff: 0.242D+01-0.140D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.22D-07 MaxDP=2.29D-05 DE=-8.31D-10 OVMax= 2.83D-05 + + Cycle 385 Pass 1 IDiag 3: + E= 89.1509514750405 Delta-E= 0.000000005424 Rises=F Damp=F + DIIS: error= 3.91D-06 at cycle 385 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.90D-06 + ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D+00-0.268D+00 0.124D-02-0.713D-01 0.102D+00-0.110D+00 + Coeff-Com: 0.453D-01 0.811D-02 0.180D+00-0.159D+00-0.403D+00 0.494D+00 + Coeff-Com: 0.306D+00-0.661D+00 0.266D+00 0.265D+00-0.670D-01-0.211D+00 + Coeff-Com: -0.845D+00 0.186D+01 + Coeff: 0.270D+00-0.268D+00 0.124D-02-0.713D-01 0.102D+00-0.110D+00 + Coeff: 0.453D-01 0.811D-02 0.180D+00-0.159D+00-0.403D+00 0.494D+00 + Coeff: 0.306D+00-0.661D+00 0.266D+00 0.265D+00-0.670D-01-0.211D+00 + Coeff: -0.845D+00 0.186D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.27D-08 MaxDP=3.12D-06 DE= 5.42D-09 OVMax= 3.20D-06 + + Cycle 386 Pass 1 IDiag 3: + E= 89.1509514758336 Delta-E= 0.000000000793 Rises=F Damp=F + DIIS: error= 3.94D-06 at cycle 386 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.91D-06 + ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.14D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D+00-0.240D+00-0.251D-02-0.567D-01 0.931D-01-0.809D-01 + Coeff-Com: 0.265D-01 0.452D-02 0.531D-01-0.644D-01 0.157D-03 0.190D+00 + Coeff-Com: 0.248D-01-0.457D+00 0.146D+00 0.373D+00-0.412D-01-0.223D+00 + Coeff-Com: 0.218D+00 0.791D+00 + Coeff: 0.247D+00-0.240D+00-0.251D-02-0.567D-01 0.931D-01-0.809D-01 + Coeff: 0.265D-01 0.452D-02 0.531D-01-0.644D-01 0.157D-03 0.190D+00 + Coeff: 0.248D-01-0.457D+00 0.146D+00 0.373D+00-0.412D-01-0.223D+00 + Coeff: 0.218D+00 0.791D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.26D-07 MaxDP=1.59D-05 DE= 7.93D-10 OVMax= 1.96D-05 + + Cycle 387 Pass 1 IDiag 3: + E= 89.1509514714280 Delta-E= -0.000000004406 Rises=F Damp=F + DIIS: error= 3.91D-06 at cycle 387 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.91D-06 + ErrMax= 3.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.809D-01-0.653D-01-0.187D-01-0.118D-01 0.737D-01-0.913D-01 + Coeff-Com: 0.310D-01 0.194D-02-0.254D-01-0.143D-02 0.279D+00-0.188D-01 + Coeff-Com: -0.861D-01-0.441D+00 0.144D+00 0.407D+00-0.322D-01-0.233D+00 + Coeff-Com: 0.330D+01-0.229D+01 + Coeff: 0.809D-01-0.653D-01-0.187D-01-0.118D-01 0.737D-01-0.913D-01 + Coeff: 0.310D-01 0.194D-02-0.254D-01-0.143D-02 0.279D+00-0.188D-01 + Coeff: -0.861D-01-0.441D+00 0.144D+00 0.407D+00-0.322D-01-0.233D+00 + Coeff: 0.330D+01-0.229D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.34D-07 MaxDP=3.85D-05 DE=-4.41D-09 OVMax= 4.40D-05 + + Cycle 388 Pass 1 IDiag 3: + E= 89.1509514817817 Delta-E= 0.000000010354 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 388 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.621D+00-0.654D+00 0.198D-01-0.425D-02 0.625D-01-0.450D-01 + Coeff-Com: -0.551D-01 0.348D-01 0.110D+00-0.772D-01-0.415D-01 0.111D+00 + Coeff-Com: 0.820D-01-0.460D+00 0.116D+00 0.475D+00-0.562D-01-0.249D+00 + Coeff-Com: -0.665D+00 0.168D+01 + Coeff: 0.621D+00-0.654D+00 0.198D-01-0.425D-02 0.625D-01-0.450D-01 + Coeff: -0.551D-01 0.348D-01 0.110D+00-0.772D-01-0.415D-01 0.111D+00 + Coeff: 0.820D-01-0.460D+00 0.116D+00 0.475D+00-0.562D-01-0.249D+00 + Coeff: -0.665D+00 0.168D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.24D-07 MaxDP=2.08D-05 DE= 1.04D-08 OVMax= 1.87D-05 + + Cycle 389 Pass 1 IDiag 3: + E= 89.1509514861200 Delta-E= 0.000000004338 Rises=F Damp=F + DIIS: error= 3.90D-06 at cycle 389 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.90D-06 + ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D+00-0.125D+00-0.207D-01-0.589D-01 0.109D+00-0.112D+00 + Coeff-Com: 0.568D-01-0.340D-02 0.520D-01-0.647D-01-0.578D-01 0.240D+00 + Coeff-Com: 0.177D+00-0.617D+00 0.224D+00 0.302D+00-0.394D-01-0.218D+00 + Coeff-Com: -0.641D+00 0.165D+01 + Coeff: 0.146D+00-0.125D+00-0.207D-01-0.589D-01 0.109D+00-0.112D+00 + Coeff: 0.568D-01-0.340D-02 0.520D-01-0.647D-01-0.578D-01 0.240D+00 + Coeff: 0.177D+00-0.617D+00 0.224D+00 0.302D+00-0.394D-01-0.218D+00 + Coeff: -0.641D+00 0.165D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=7.20D-06 DE= 4.34D-09 OVMax= 1.47D-05 + + Cycle 390 Pass 1 IDiag 3: + E= 89.1509514849431 Delta-E= -0.000000001177 Rises=F Damp=F + DIIS: error= 3.83D-06 at cycle 390 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.83D-06 + ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 3.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D+00-0.264D+00-0.866D-02-0.481D-01 0.966D-01-0.913D-01 + Coeff-Com: 0.269D-01 0.676D-02 0.664D-01-0.694D-01-0.480D-01 0.202D+00 + Coeff-Com: 0.142D+00-0.563D+00 0.188D+00 0.353D+00-0.421D-01-0.229D+00 + Coeff-Com: 0.109D+01-0.817D-01 + Coeff: 0.271D+00-0.264D+00-0.866D-02-0.481D-01 0.966D-01-0.913D-01 + Coeff: 0.269D-01 0.676D-02 0.664D-01-0.694D-01-0.480D-01 0.202D+00 + Coeff: 0.142D+00-0.563D+00 0.188D+00 0.353D+00-0.421D-01-0.229D+00 + Coeff: 0.109D+01-0.817D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.38D-08 MaxDP=6.28D-06 DE=-1.18D-09 OVMax= 6.57D-06 + + Cycle 391 Pass 1 IDiag 1: + E= 89.1509514832478 Delta-E= -0.000000001695 Rises=F Damp=F + DIIS: error= 3.86D-06 at cycle 391 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.83D-06 + ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.452D+00-0.460D+00 0.912D-02-0.547D-01 0.105D+00-0.845D-01 + Coeff-Com: 0.491D-02 0.105D-01 0.826D-01-0.735D-01-0.123D+00 0.332D+00 + Coeff-Com: -0.101D+00-0.327D+00 0.916D-01 0.402D+00-0.558D-01-0.219D+00 + Coeff-Com: 0.252D+01-0.151D+01 + Coeff: 0.452D+00-0.460D+00 0.912D-02-0.547D-01 0.105D+00-0.845D-01 + Coeff: 0.491D-02 0.105D-01 0.826D-01-0.735D-01-0.123D+00 0.332D+00 + Coeff: -0.101D+00-0.327D+00 0.916D-01 0.402D+00-0.558D-01-0.219D+00 + Coeff: 0.252D+01-0.151D+01 + RMSDP=6.75D-08 MaxDP=4.52D-06 DE=-1.70D-09 OVMax= 6.57D-06 + + Cycle 392 Pass 1 IDiag 3: + E= 89.1509514835589 Delta-E= 0.000000000311 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 392 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D+00-0.311D+00 0.242D-02-0.636D-01 0.994D-01-0.814D-01 + Coeff-Com: 0.228D-01 0.642D-02 0.667D-01-0.782D-01-0.533D-01 0.204D+00 + Coeff-Com: 0.605D-01-0.454D+00 0.149D+00 0.371D+00-0.316D-01-0.231D+00 + Coeff-Com: 0.628D+00 0.381D+00 + Coeff: 0.313D+00-0.311D+00 0.242D-02-0.636D-01 0.994D-01-0.814D-01 + Coeff: 0.228D-01 0.642D-02 0.667D-01-0.782D-01-0.533D-01 0.204D+00 + Coeff: 0.605D-01-0.454D+00 0.149D+00 0.371D+00-0.316D-01-0.231D+00 + Coeff: 0.628D+00 0.381D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.15D-07 MaxDP=1.66D-05 DE= 3.11D-10 OVMax= 1.68D-05 + + Cycle 393 Pass 1 IDiag 3: + E= 89.1509514790059 Delta-E= -0.000000004553 Rises=F Damp=F + DIIS: error= 3.83D-06 at cycle 393 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.81D-06 + ErrMax= 3.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 3.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.215D+00-0.205D+00-0.309D-01 0.293D-02 0.958D-01-0.119D+00 + Coeff-Com: 0.326D-01-0.261D-03 0.324D-01-0.137D-01 0.280D-02 0.276D-01 + Coeff-Com: 0.377D+00-0.809D+00 0.285D+00 0.349D+00-0.492D-01-0.198D+00 + Coeff-Com: 0.458D+01-0.358D+01 + Coeff: 0.215D+00-0.205D+00-0.309D-01 0.293D-02 0.958D-01-0.119D+00 + Coeff: 0.326D-01-0.261D-03 0.324D-01-0.137D-01 0.280D-02 0.276D-01 + Coeff: 0.377D+00-0.809D+00 0.285D+00 0.349D+00-0.492D-01-0.198D+00 + Coeff: 0.458D+01-0.358D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.61D-07 MaxDP=5.71D-05 DE=-4.55D-09 OVMax= 6.18D-05 + + Cycle 394 Pass 1 IDiag 3: + E= 89.1509514946702 Delta-E= 0.000000015664 Rises=F Damp=F + DIIS: error= 3.78D-06 at cycle 394 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.78D-06 + ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.507D+00-0.531D+00 0.119D-01-0.459D-02 0.708D-01-0.661D-01 + Coeff-Com: -0.286D-01 0.234D-01 0.943D-01-0.551D-01-0.680D-01 0.105D+00 + Coeff-Com: 0.737D-01-0.428D+00 0.122D+00 0.457D+00-0.624D-01-0.230D+00 + Coeff-Com: -0.327D+00 0.134D+01 + Coeff: 0.507D+00-0.531D+00 0.119D-01-0.459D-02 0.708D-01-0.661D-01 + Coeff: -0.286D-01 0.234D-01 0.943D-01-0.551D-01-0.680D-01 0.105D+00 + Coeff: 0.737D-01-0.428D+00 0.122D+00 0.457D+00-0.624D-01-0.230D+00 + Coeff: -0.327D+00 0.134D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=9.89D-06 DE= 1.57D-08 OVMax= 9.64D-06 + + Cycle 395 Pass 1 IDiag 3: + E= 89.1509514965246 Delta-E= 0.000000001854 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 395 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-09 BMatP= 3.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D+00-0.195D+00-0.820D-02-0.545D-01 0.101D+00-0.987D-01 + Coeff-Com: 0.395D-01 0.349D-02 0.559D-01-0.717D-01-0.439D-01 0.227D+00 + Coeff-Com: 0.822D-01-0.508D+00 0.166D+00 0.356D+00-0.229D-01-0.244D+00 + Coeff-Com: -0.211D+00 0.122D+01 + Coeff: 0.205D+00-0.195D+00-0.820D-02-0.545D-01 0.101D+00-0.987D-01 + Coeff: 0.395D-01 0.349D-02 0.559D-01-0.717D-01-0.439D-01 0.227D+00 + Coeff: 0.822D-01-0.508D+00 0.166D+00 0.356D+00-0.229D-01-0.244D+00 + Coeff: -0.211D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=1.27D-05 DE= 1.85D-09 OVMax= 2.48D-05 + + Cycle 396 Pass 1 IDiag 3: + E= 89.1509514949821 Delta-E= -0.000000001543 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 396 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 2.99D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D+00 0.159D+00-0.289D-01-0.244D-01 0.764D-01-0.132D+00 + Coeff-Com: 0.745D-01 0.709D-02 0.949D-01-0.115D+00-0.451D-01 0.285D-01 + Coeff-Com: 0.216D+00-0.501D+00 0.213D+00 0.361D+00 0.404D-02-0.271D+00 + Coeff-Com: 0.298D+01-0.197D+01 + Coeff: -0.131D+00 0.159D+00-0.289D-01-0.244D-01 0.764D-01-0.132D+00 + Coeff: 0.745D-01 0.709D-02 0.949D-01-0.115D+00-0.451D-01 0.285D-01 + Coeff: 0.216D+00-0.501D+00 0.213D+00 0.361D+00 0.404D-02-0.271D+00 + Coeff: 0.298D+01-0.197D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-07 MaxDP=2.91D-05 DE=-1.54D-09 OVMax= 3.21D-05 + + Cycle 397 Pass 1 IDiag 3: + E= 89.1509515015814 Delta-E= 0.000000006599 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 397 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-09 BMatP= 3.02D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.522D+00-0.544D+00 0.125D-01-0.361D-01 0.976D-01-0.615D-01 + Coeff-Com: -0.419D-01 0.251D-01 0.133D+00-0.939D-01-0.269D+00 0.486D+00 + Coeff-Com: 0.120D+00-0.619D+00 0.157D+00 0.438D+00-0.803D-01-0.260D+00 + Coeff-Com: -0.921D+00 0.193D+01 + Coeff: 0.522D+00-0.544D+00 0.125D-01-0.361D-01 0.976D-01-0.615D-01 + Coeff: -0.419D-01 0.251D-01 0.133D+00-0.939D-01-0.269D+00 0.486D+00 + Coeff: 0.120D+00-0.619D+00 0.157D+00 0.438D+00-0.803D-01-0.260D+00 + Coeff: -0.921D+00 0.193D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.81D-05 DE= 6.60D-09 OVMax= 1.57D-05 + + Cycle 398 Pass 1 IDiag 3: + E= 89.1509515058851 Delta-E= 0.000000004304 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 398 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.97D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.201D+00-0.183D+00-0.168D-01-0.560D-01 0.113D+00-0.109D+00 + Coeff-Com: 0.512D-01-0.447D-02 0.208D-01-0.414D-01-0.584D-02 0.268D+00 + Coeff-Com: -0.379D-01-0.427D+00 0.149D+00 0.333D+00-0.229D-01-0.242D+00 + Coeff-Com: -0.104D+00 0.111D+01 + Coeff: 0.201D+00-0.183D+00-0.168D-01-0.560D-01 0.113D+00-0.109D+00 + Coeff: 0.512D-01-0.447D-02 0.208D-01-0.414D-01-0.584D-02 0.268D+00 + Coeff: -0.379D-01-0.427D+00 0.149D+00 0.333D+00-0.229D-01-0.242D+00 + Coeff: -0.104D+00 0.111D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.87D-07 MaxDP=1.24D-05 DE= 4.30D-09 OVMax= 1.75D-05 + + Cycle 399 Pass 1 IDiag 3: + E= 89.1509515030111 Delta-E= -0.000000002874 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 399 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.70D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-09 BMatP= 2.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D+00-0.155D+00-0.212D-01-0.493D-01 0.112D+00-0.113D+00 + Coeff-Com: 0.540D-01-0.672D-02 0.132D-01-0.323D-01 0.141D-01 0.266D+00 + Coeff-Com: -0.366D-01-0.447D+00 0.152D+00 0.334D+00-0.260D-01-0.244D+00 + Coeff-Com: 0.129D+01-0.284D+00 + Coeff: 0.175D+00-0.155D+00-0.212D-01-0.493D-01 0.112D+00-0.113D+00 + Coeff: 0.540D-01-0.672D-02 0.132D-01-0.323D-01 0.141D-01 0.266D+00 + Coeff: -0.366D-01-0.447D+00 0.152D+00 0.334D+00-0.260D-01-0.244D+00 + Coeff: 0.129D+01-0.284D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.65D-08 MaxDP=1.82D-06 DE=-2.87D-09 OVMax= 3.53D-06 + + Cycle 400 Pass 1 IDiag 3: + E= 89.1509515035023 Delta-E= 0.000000000491 Rises=F Damp=F + DIIS: error= 3.71D-06 at cycle 400 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.70D-06 + ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D+00-0.423D+00 0.120D-01-0.651D-01 0.951D-01-0.693D-01 + Coeff-Com: 0.851D-02 0.145D-01 0.775D-01-0.951D-01-0.867D-01 0.178D+00 + Coeff-Com: 0.141D+00-0.512D+00 0.138D+00 0.443D+00-0.355D-01-0.248D+00 + Coeff-Com: -0.620D+00 0.163D+01 + Coeff: 0.416D+00-0.423D+00 0.120D-01-0.651D-01 0.951D-01-0.693D-01 + Coeff: 0.851D-02 0.145D-01 0.775D-01-0.951D-01-0.867D-01 0.178D+00 + Coeff: 0.141D+00-0.512D+00 0.138D+00 0.443D+00-0.355D-01-0.248D+00 + Coeff: -0.620D+00 0.163D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=1.01D-05 DE= 4.91D-10 OVMax= 1.93D-05 + + Cycle 401 Pass 1 IDiag 3: + E= 89.1509515011157 Delta-E= -0.000000002387 Rises=F Damp=F + DIIS: error= 3.68D-06 at cycle 401 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.68D-06 + ErrMax= 3.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.701D+00-0.741D+00 0.498D-01-0.619D-01 0.658D-01-0.227D-01 + Coeff-Com: -0.569D-01 0.455D-01 0.161D+00-0.153D+00-0.202D+00 0.462D-01 + Coeff-Com: 0.190D+00-0.409D+00 0.154D+00 0.523D+00-0.391D-01-0.262D+00 + Coeff-Com: 0.372D+01-0.271D+01 + Coeff: 0.701D+00-0.741D+00 0.498D-01-0.619D-01 0.658D-01-0.227D-01 + Coeff: -0.569D-01 0.455D-01 0.161D+00-0.153D+00-0.202D+00 0.462D-01 + Coeff: 0.190D+00-0.409D+00 0.154D+00 0.523D+00-0.391D-01-0.262D+00 + Coeff: 0.372D+01-0.271D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.75D-07 MaxDP=3.51D-05 DE=-2.39D-09 OVMax= 3.73D-05 + + Cycle 402 Pass 1 IDiag 3: + E= 89.1509515098342 Delta-E= 0.000000008718 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 402 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.98D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D+00-0.416D+00-0.277D-01 0.680D-02 0.101D+00-0.104D+00 + Coeff-Com: 0.116D-01 0.245D-02 0.619D-02 0.505D-02 0.120D+00 0.103D+00 + Coeff-Com: 0.289D+00-0.867D+00 0.245D+00 0.406D+00-0.633D-01-0.241D+00 + Coeff-Com: -0.685D+00 0.169D+01 + Coeff: 0.414D+00-0.416D+00-0.277D-01 0.680D-02 0.101D+00-0.104D+00 + Coeff: 0.116D-01 0.245D-02 0.619D-02 0.505D-02 0.120D+00 0.103D+00 + Coeff: 0.289D+00-0.867D+00 0.245D+00 0.406D+00-0.633D-01-0.241D+00 + Coeff: -0.685D+00 0.169D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=7.45D-06 DE= 8.72D-09 OVMax= 1.34D-05 + + Cycle 403 Pass 1 IDiag 3: + E= 89.1509515119960 Delta-E= 0.000000002162 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 403 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D+00-0.462D+00 0.264D-01-0.851D-01 0.960D-01-0.624D-01 + Coeff-Com: -0.368D-03 0.272D-01 0.101D+00-0.120D+00-0.809D-01 0.245D+00 + Coeff-Com: -0.171D+00-0.181D+00 0.465D-01 0.447D+00-0.252D-01-0.263D+00 + Coeff-Com: -0.742D+00 0.175D+01 + Coeff: 0.451D+00-0.462D+00 0.264D-01-0.851D-01 0.960D-01-0.624D-01 + Coeff: -0.368D-03 0.272D-01 0.101D+00-0.120D+00-0.809D-01 0.245D+00 + Coeff: -0.171D+00-0.181D+00 0.465D-01 0.447D+00-0.252D-01-0.263D+00 + Coeff: -0.742D+00 0.175D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=8.94D-06 DE= 2.16D-09 OVMax= 1.69D-05 + + Cycle 404 Pass 1 IDiag 3: + E= 89.1509515125863 Delta-E= 0.000000000590 Rises=F Damp=F + DIIS: error= 3.63D-06 at cycle 404 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.63D-06 + ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.449D+00-0.459D+00 0.156D-01-0.641D-01 0.957D-01-0.688D-01 + Coeff-Com: -0.192D-03 0.233D-01 0.710D-01-0.875D-01 0.487D-02 0.183D+00 + Coeff-Com: -0.759D-01-0.339D+00 0.886D-01 0.449D+00-0.316D-01-0.267D+00 + Coeff-Com: 0.141D+01-0.402D+00 + Coeff: 0.449D+00-0.459D+00 0.156D-01-0.641D-01 0.957D-01-0.688D-01 + Coeff: -0.192D-03 0.233D-01 0.710D-01-0.875D-01 0.487D-02 0.183D+00 + Coeff: -0.759D-01-0.339D+00 0.886D-01 0.449D+00-0.316D-01-0.267D+00 + Coeff: 0.141D+01-0.402D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.88D-08 MaxDP=5.63D-06 DE= 5.90D-10 OVMax= 5.29D-06 + + Cycle 405 Pass 1 IDiag 3: + E= 89.1509515110147 Delta-E= -0.000000001572 Rises=F Damp=F + DIIS: error= 3.65D-06 at cycle 405 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.63D-06 + ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.360D+00-0.354D+00-0.160D-01-0.456D-01 0.119D+00-0.104D+00 + Coeff-Com: 0.274D-01-0.180D-02 0.547D-01-0.472D-01-0.130D+00 0.356D+00 + Coeff-Com: 0.124D+00-0.613D+00 0.175D+00 0.358D+00-0.558D-01-0.216D+00 + Coeff-Com: 0.162D+01-0.610D+00 + Coeff: 0.360D+00-0.354D+00-0.160D-01-0.456D-01 0.119D+00-0.104D+00 + Coeff: 0.274D-01-0.180D-02 0.547D-01-0.472D-01-0.130D+00 0.356D+00 + Coeff: 0.124D+00-0.613D+00 0.175D+00 0.358D+00-0.558D-01-0.216D+00 + Coeff: 0.162D+01-0.610D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.82D-07 MaxDP=1.19D-05 DE=-1.57D-09 OVMax= 1.90D-05 + + Cycle 406 Pass 1 IDiag 3: + E= 89.1509515094385 Delta-E= -0.000000001576 Rises=F Damp=F + DIIS: error= 3.64D-06 at cycle 406 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.64D-06 + ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.348D+00-0.340D+00-0.190D-01-0.451D-01 0.116D+00-0.105D+00 + Coeff-Com: 0.322D-01-0.875D-03 0.642D-01-0.701D-01-0.140D+00 0.320D+00 + Coeff-Com: 0.272D+00-0.722D+00 0.203D+00 0.371D+00-0.366D-01-0.258D+00 + Coeff-Com: 0.221D+01-0.120D+01 + Coeff: 0.348D+00-0.340D+00-0.190D-01-0.451D-01 0.116D+00-0.105D+00 + Coeff: 0.322D-01-0.875D-03 0.642D-01-0.701D-01-0.140D+00 0.320D+00 + Coeff: 0.272D+00-0.722D+00 0.203D+00 0.371D+00-0.366D-01-0.258D+00 + Coeff: 0.221D+01-0.120D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.78D-07 MaxDP=1.58D-05 DE=-1.58D-09 OVMax= 2.08D-05 + + Cycle 407 Pass 1 IDiag 3: + E= 89.1509515092685 Delta-E= -0.000000000170 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 407 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.64D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D+00-0.285D+00 0.397D-02-0.691D-01 0.985D-01-0.852D-01 + Coeff-Com: 0.325D-01 0.769D-02 0.695D-01-0.946D-01-0.619D-01 0.213D+00 + Coeff-Com: 0.485D-01-0.420D+00 0.124D+00 0.379D+00-0.221D-01-0.236D+00 + Coeff-Com: 0.962D+00 0.458D-01 + Coeff: 0.289D+00-0.285D+00 0.397D-02-0.691D-01 0.985D-01-0.852D-01 + Coeff: 0.325D-01 0.769D-02 0.695D-01-0.946D-01-0.619D-01 0.213D+00 + Coeff: 0.485D-01-0.420D+00 0.124D+00 0.379D+00-0.221D-01-0.236D+00 + Coeff: 0.962D+00 0.458D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.05D-05 DE=-1.70D-10 OVMax= 3.29D-05 + + Cycle 408 Pass 1 IDiag 3: + E= 89.1509515055104 Delta-E= -0.000000003758 Rises=F Damp=F + DIIS: error= 3.66D-06 at cycle 408 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.66D-06 + ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.493D+00-0.495D+00-0.409D-02-0.543D-01 0.121D+00-0.758D-01 + Coeff-Com: -0.116D-01 0.224D-01 0.101D-01-0.369D-01 0.121D-01 0.267D+00 + Coeff-Com: -0.481D-01-0.435D+00 0.984D-01 0.414D+00-0.202D-01-0.266D+00 + Coeff-Com: 0.213D+01-0.112D+01 + Coeff: 0.493D+00-0.495D+00-0.409D-02-0.543D-01 0.121D+00-0.758D-01 + Coeff: -0.116D-01 0.224D-01 0.101D-01-0.369D-01 0.121D-01 0.267D+00 + Coeff: -0.481D-01-0.435D+00 0.984D-01 0.414D+00-0.202D-01-0.266D+00 + Coeff: 0.213D+01-0.112D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.38D-07 MaxDP=2.88D-05 DE=-3.76D-09 OVMax= 4.90D-05 + + Cycle 409 Pass 1 IDiag 3: + E= 89.1509515091102 Delta-E= 0.000000003600 Rises=F Damp=F + DIIS: error= 3.69D-06 at cycle 409 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.66D-06 + ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.392D+00-0.387D+00-0.337D-02-0.655D-01 0.120D+00-0.113D+00 + Coeff-Com: 0.385D-01 0.136D-01 0.768D-01-0.994D-01-0.144D+00 0.261D+00 + Coeff-Com: 0.146D+00-0.505D+00 0.124D+00 0.413D+00-0.168D-01-0.259D+00 + Coeff-Com: -0.247D+00 0.126D+01 + Coeff: 0.392D+00-0.387D+00-0.337D-02-0.655D-01 0.120D+00-0.113D+00 + Coeff: 0.385D-01 0.136D-01 0.768D-01-0.994D-01-0.144D+00 0.261D+00 + Coeff: 0.146D+00-0.505D+00 0.124D+00 0.413D+00-0.168D-01-0.259D+00 + Coeff: -0.247D+00 0.126D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=7.95D-06 DE= 3.60D-09 OVMax= 1.07D-05 + + Cycle 410 Pass 1 IDiag 3: + E= 89.1509515066527 Delta-E= -0.000000002457 Rises=F Damp=F + DIIS: error= 3.70D-06 at cycle 410 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.69D-06 + ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.368D+00-0.363D+00-0.495D-02-0.566D-01 0.115D+00-0.130D+00 + Coeff-Com: 0.538D-01 0.136D-01 0.888D-01-0.108D+00-0.195D+00 0.218D+00 + Coeff-Com: 0.218D+00-0.476D+00 0.918D-01 0.416D+00-0.103D-01-0.249D+00 + Coeff-Com: 0.231D+01-0.130D+01 + Coeff: 0.368D+00-0.363D+00-0.495D-02-0.566D-01 0.115D+00-0.130D+00 + Coeff: 0.538D-01 0.136D-01 0.888D-01-0.108D+00-0.195D+00 0.218D+00 + Coeff: 0.218D+00-0.476D+00 0.918D-01 0.416D+00-0.103D-01-0.249D+00 + Coeff: 0.231D+01-0.130D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.63D-08 MaxDP=5.96D-06 DE=-2.46D-09 OVMax= 9.29D-06 + + Cycle 411 Pass 1 IDiag 3: + E= 89.1509515083553 Delta-E= 0.000000001703 Rises=F Damp=F + DIIS: error= 3.69D-06 at cycle 411 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.69D-06 + ErrMax= 3.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-09 BMatP= 2.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.489D+00-0.512D+00 0.222D-01-0.383D-01 0.433D-01-0.859D-02 + Coeff-Com: -0.245D-01 0.134D-01 0.934D-01-0.928D-01-0.191D+00-0.361D-01 + Coeff-Com: 0.537D+00-0.634D+00 0.197D+00 0.392D+00-0.771D-02-0.253D+00 + Coeff-Com: -0.516D+01 0.617D+01 + Coeff: 0.489D+00-0.512D+00 0.222D-01-0.383D-01 0.433D-01-0.859D-02 + Coeff: -0.245D-01 0.134D-01 0.934D-01-0.928D-01-0.191D+00-0.361D-01 + Coeff: 0.537D+00-0.634D+00 0.197D+00 0.392D+00-0.771D-02-0.253D+00 + Coeff: -0.516D+01 0.617D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.76D-07 MaxDP=3.06D-05 DE= 1.70D-09 OVMax= 3.89D-05 + + Cycle 412 Pass 1 IDiag 3: + E= 89.1509515159223 Delta-E= 0.000000007567 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 412 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.60D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D+00-0.128D+00-0.152D-01-0.898D-02 0.783D-01-0.901D-01 + Coeff-Com: 0.209D-01-0.106D-01 0.510D-01-0.444D-01-0.545D-01 0.182D+00 + Coeff-Com: 0.133D+00-0.459D+00 0.935D-01 0.373D+00-0.295D-01-0.234D+00 + Coeff-Com: -0.884D+00 0.189D+01 + Coeff: 0.135D+00-0.128D+00-0.152D-01-0.898D-02 0.783D-01-0.901D-01 + Coeff: 0.209D-01-0.106D-01 0.510D-01-0.444D-01-0.545D-01 0.182D+00 + Coeff: 0.133D+00-0.459D+00 0.935D-01 0.373D+00-0.295D-01-0.234D+00 + Coeff: -0.884D+00 0.189D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.92D-07 MaxDP=3.02D-05 DE= 7.57D-09 OVMax= 4.22D-05 + + Cycle 413 Pass 1 IDiag 3: + E= 89.1509515190601 Delta-E= 0.000000003138 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 413 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 2.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D+00-0.281D+00-0.673D-03-0.396D-01 0.823D-01-0.680D-01 + Coeff-Com: 0.914D-02 0.406D-02 0.549D-01-0.617D-01-0.344D-01 0.191D+00 + Coeff-Com: 0.122D+00-0.504D+00 0.122D+00 0.368D+00-0.210D-01-0.234D+00 + Coeff-Com: 0.497D+00 0.512D+00 + Coeff: 0.281D+00-0.281D+00-0.673D-03-0.396D-01 0.823D-01-0.680D-01 + Coeff: 0.914D-02 0.406D-02 0.549D-01-0.617D-01-0.344D-01 0.191D+00 + Coeff: 0.122D+00-0.504D+00 0.122D+00 0.368D+00-0.210D-01-0.234D+00 + Coeff: 0.497D+00 0.512D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-07 MaxDP=1.23D-05 DE= 3.14D-09 OVMax= 2.01D-05 + + Cycle 414 Pass 1 IDiag 3: + E= 89.1509515145544 Delta-E= -0.000000004506 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 414 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.56D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.294D+00-0.301D+00 0.698D-02-0.318D-01 0.554D-01-0.308D-01 + Coeff-Com: -0.174D-01 0.114D-01 0.513D-01-0.486D-01 0.422D-01 0.955D-01 + Coeff-Com: 0.149D+00-0.541D+00 0.133D+00 0.351D+00-0.167D-01-0.210D+00 + Coeff-Com: 0.182D+01-0.810D+00 + Coeff: 0.294D+00-0.301D+00 0.698D-02-0.318D-01 0.554D-01-0.308D-01 + Coeff: -0.174D-01 0.114D-01 0.513D-01-0.486D-01 0.422D-01 0.955D-01 + Coeff: 0.149D+00-0.541D+00 0.133D+00 0.351D+00-0.167D-01-0.210D+00 + Coeff: 0.182D+01-0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=1.86D-05 DE=-4.51D-09 OVMax= 2.69D-05 + + Cycle 415 Pass 1 IDiag 3: + E= 89.1509515187890 Delta-E= 0.000000004235 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 415 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.56D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D+00-0.239D+00 0.442D-02-0.380D-01 0.720D-01-0.707D-01 + Coeff-Com: 0.155D-01 0.631D-02 0.656D-01-0.653D-01-0.213D-01 0.175D+00 + Coeff-Com: 0.116D+00-0.490D+00 0.973D-01 0.354D+00-0.547D-02-0.222D+00 + Coeff-Com: -0.588D+00 0.160D+01 + Coeff: 0.238D+00-0.239D+00 0.442D-02-0.380D-01 0.720D-01-0.707D-01 + Coeff: 0.155D-01 0.631D-02 0.656D-01-0.653D-01-0.213D-01 0.175D+00 + Coeff: 0.116D+00-0.490D+00 0.973D-01 0.354D+00-0.547D-02-0.222D+00 + Coeff: -0.588D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.99D-07 MaxDP=1.30D-05 DE= 4.23D-09 OVMax= 1.99D-05 + + Cycle 416 Pass 1 IDiag 3: + E= 89.1509515177686 Delta-E= -0.000000001020 Rises=F Damp=F + DIIS: error= 3.57D-06 at cycle 416 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.56D-06 + ErrMax= 3.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D+00-0.258D+00-0.226D-02-0.262D-01 0.781D-01-0.895D-01 + Coeff-Com: 0.236D-01 0.447D-02 0.641D-01-0.646D-01-0.565D-02 0.172D+00 + Coeff-Com: 0.937D-01-0.469D+00 0.773D-01 0.375D+00-0.730D-02-0.232D+00 + Coeff-Com: 0.216D+01-0.115D+01 + Coeff: 0.257D+00-0.258D+00-0.226D-02-0.262D-01 0.781D-01-0.895D-01 + Coeff: 0.236D-01 0.447D-02 0.641D-01-0.646D-01-0.565D-02 0.172D+00 + Coeff: 0.937D-01-0.469D+00 0.773D-01 0.375D+00-0.730D-02-0.232D+00 + Coeff: 0.216D+01-0.115D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=2.48D-05 DE=-1.02D-09 OVMax= 3.68D-05 + + Cycle 417 Pass 1 IDiag 3: + E= 89.1509515165662 Delta-E= -0.000000001202 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 417 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.57D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.413D+00-0.416D+00 0.397D-02-0.618D-01 0.105D+00-0.569D-01 + Coeff-Com: -0.136D-01 0.173D-01 0.344D-01-0.404D-01-0.558D-01 0.261D+00 + Coeff-Com: 0.124D+00-0.571D+00 0.140D+00 0.360D+00-0.219D-01-0.230D+00 + Coeff-Com: -0.348D+00 0.136D+01 + Coeff: 0.413D+00-0.416D+00 0.397D-02-0.618D-01 0.105D+00-0.569D-01 + Coeff: -0.136D-01 0.173D-01 0.344D-01-0.404D-01-0.558D-01 0.261D+00 + Coeff: 0.124D+00-0.571D+00 0.140D+00 0.360D+00-0.219D-01-0.230D+00 + Coeff: -0.348D+00 0.136D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.05D-07 MaxDP=1.58D-05 DE=-1.20D-09 OVMax= 1.48D-05 + + Cycle 418 Pass 1 IDiag 3: + E= 89.1509515124826 Delta-E= -0.000000004084 Rises=F Damp=F + DIIS: error= 3.60D-06 at cycle 418 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.58D-06 + ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-09 BMatP= 2.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D+00-0.606D+00 0.413D-02-0.443D-01 0.100D+00 0.252D-03 + Coeff-Com: -0.935D-01 0.340D-01 0.127D-01 0.692D-02-0.657D-01 0.285D+00 + Coeff-Com: 0.269D+00-0.775D+00 0.184D+00 0.338D+00-0.141D-01-0.235D+00 + Coeff-Com: 0.324D+01-0.223D+01 + Coeff: 0.589D+00-0.606D+00 0.413D-02-0.443D-01 0.100D+00 0.252D-03 + Coeff: -0.935D-01 0.340D-01 0.127D-01 0.692D-02-0.657D-01 0.285D+00 + Coeff: 0.269D+00-0.775D+00 0.184D+00 0.338D+00-0.141D-01-0.235D+00 + Coeff: 0.324D+01-0.223D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.81D-07 MaxDP=3.06D-05 DE=-4.08D-09 OVMax= 3.85D-05 + + Cycle 419 Pass 1 IDiag 3: + E= 89.1509515217849 Delta-E= 0.000000009302 Rises=F Damp=F + DIIS: error= 3.54D-06 at cycle 419 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.54D-06 + ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D+00-0.125D+00-0.210D-01-0.207D-01 0.839D-01-0.892D-01 + Coeff-Com: 0.347D-01-0.138D-01 0.173D-01-0.176D-01 0.500D-01 0.156D+00 + Coeff-Com: 0.664D-01-0.481D+00 0.730D-01 0.376D+00-0.110D-01-0.223D+00 + Coeff-Com: -0.515D+00 0.152D+01 + Coeff: 0.138D+00-0.125D+00-0.210D-01-0.207D-01 0.839D-01-0.892D-01 + Coeff: 0.347D-01-0.138D-01 0.173D-01-0.176D-01 0.500D-01 0.156D+00 + Coeff: 0.664D-01-0.481D+00 0.730D-01 0.376D+00-0.110D-01-0.223D+00 + Coeff: -0.515D+00 0.152D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=1.32D-05 DE= 9.30D-09 OVMax= 1.74D-05 + + Cycle 420 Pass 1 IDiag 3: + E= 89.1509515225389 Delta-E= 0.000000000754 Rises=F Damp=F + DIIS: error= 3.55D-06 at cycle 420 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.54D-06 + ErrMax= 3.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-09 BMatP= 2.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.291D+00-0.291D+00 0.536D-02-0.569D-01 0.863D-01-0.665D-01 + Coeff-Com: 0.144D-01 0.548D-02 0.578D-01-0.625D-01-0.467D-01 0.211D+00 + Coeff-Com: 0.956D-01-0.477D+00 0.109D+00 0.356D+00-0.199D-01-0.220D+00 + Coeff-Com: 0.299D+00 0.710D+00 + Coeff: 0.291D+00-0.291D+00 0.536D-02-0.569D-01 0.863D-01-0.665D-01 + Coeff: 0.144D-01 0.548D-02 0.578D-01-0.625D-01-0.467D-01 0.211D+00 + Coeff: 0.956D-01-0.477D+00 0.109D+00 0.356D+00-0.199D-01-0.220D+00 + Coeff: 0.299D+00 0.710D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.10D-05 DE= 7.54D-10 OVMax= 2.01D-05 + + Cycle 421 Pass 1 IDiag 1: + E= 89.1509515194675 Delta-E= -0.000000003071 Rises=F Damp=F + DIIS: error= 3.56D-06 at cycle 421 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.55D-06 + ErrMax= 3.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 2.85D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.424D+00-0.447D+00 0.281D-01-0.425D-01 0.397D-01-0.867D-02 + Coeff-Com: -0.470D-01 0.366D-01 0.126D+00-0.108D+00-0.103D+00 0.626D-01 + Coeff-Com: 0.260D+00-0.495D+00 0.112D+00 0.397D+00-0.130D-01-0.234D+00 + Coeff-Com: 0.395D+01-0.294D+01 + Coeff: 0.424D+00-0.447D+00 0.281D-01-0.425D-01 0.397D-01-0.867D-02 + Coeff: -0.470D-01 0.366D-01 0.126D+00-0.108D+00-0.103D+00 0.626D-01 + Coeff: 0.260D+00-0.495D+00 0.112D+00 0.397D+00-0.130D-01-0.234D+00 + Coeff: 0.395D+01-0.294D+01 + RMSDP=6.17D-07 MaxDP=5.08D-05 DE=-3.07D-09 OVMax= 2.01D-05 + + Cycle 422 Pass 1 IDiag 3: + E= 89.1509515319203 Delta-E= 0.000000012453 Rises=F Damp=F + DIIS: error= 3.48D-06 at cycle 422 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.48D-06 + ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 2.89D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.516D-01 0.672D-01-0.413D-01 0.387D-01 0.260D-01-0.100D+00 + Coeff-Com: 0.601D-01 0.473D-02 0.688D-01-0.819D-01-0.207D-01 0.692D-01 + Coeff-Com: 0.413D+00-0.739D+00 0.240D+00 0.298D+00 0.146D-01-0.276D+00 + Coeff-Com: -0.348D+01 0.449D+01 + Coeff: -0.516D-01 0.672D-01-0.413D-01 0.387D-01 0.260D-01-0.100D+00 + Coeff: 0.601D-01 0.473D-02 0.688D-01-0.819D-01-0.207D-01 0.692D-01 + Coeff: 0.413D+00-0.739D+00 0.240D+00 0.298D+00 0.146D-01-0.276D+00 + Coeff: -0.348D+01 0.449D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.80D-04 DE= 1.25D-08 OVMax= 1.62D-04 + + Cycle 423 Pass 1 IDiag 3: + E= 89.1509515726584 Delta-E= 0.000000040738 Rises=F Damp=F + DIIS: error= 3.23D-06 at cycle 423 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.23D-06 + ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D+00-0.385D+00-0.283D-02-0.179D-01 0.834D-01-0.647D-01 + Coeff-Com: -0.112D-01 0.658D-02 0.328D-01-0.199D-01-0.555D-01 0.296D+00 + Coeff-Com: 0.131D+00-0.600D+00 0.127D+00 0.349D+00-0.352D-01-0.221D+00 + Coeff-Com: 0.688D+00 0.323D+00 + Coeff: 0.378D+00-0.385D+00-0.283D-02-0.179D-01 0.834D-01-0.647D-01 + Coeff: -0.112D-01 0.658D-02 0.328D-01-0.199D-01-0.555D-01 0.296D+00 + Coeff: 0.131D+00-0.600D+00 0.127D+00 0.349D+00-0.352D-01-0.221D+00 + Coeff: 0.688D+00 0.323D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.57D-06 MaxDP=1.32D-04 DE= 4.07D-08 OVMax= 1.19D-04 + + Cycle 424 Pass 1 IDiag 3: + E= 89.1509515432572 Delta-E= -0.000000029401 Rises=F Damp=F + DIIS: error= 3.41D-06 at cycle 424 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.23D-06 + ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 2.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.322D+00-0.327D+00 0.242D-02-0.294D-01 0.931D-01-0.726D-01 + Coeff-Com: -0.106D-01 0.256D-02 0.464D-01-0.254D-01-0.160D+00 0.340D+00 + Coeff-Com: 0.126D+00-0.516D+00 0.971D-01 0.341D+00-0.431D-01-0.192D+00 + Coeff-Com: 0.196D+00 0.810D+00 + Coeff: 0.322D+00-0.327D+00 0.242D-02-0.294D-01 0.931D-01-0.726D-01 + Coeff: -0.106D-01 0.256D-02 0.464D-01-0.254D-01-0.160D+00 0.340D+00 + Coeff: 0.126D+00-0.516D+00 0.971D-01 0.341D+00-0.431D-01-0.192D+00 + Coeff: 0.196D+00 0.810D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.63D-07 MaxDP=1.18D-05 DE=-2.94D-08 OVMax= 2.06D-05 + + Cycle 425 Pass 1 IDiag 3: + E= 89.1509515436455 Delta-E= 0.000000000388 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 425 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.41D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 2.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D+00-0.312D+00 0.939D-02-0.664D-01 0.929D-01-0.874D-01 + Coeff-Com: 0.406D-01 0.243D-02 0.550D-01-0.749D-01-0.751D-01 0.243D+00 + Coeff-Com: 0.681D-01-0.427D+00 0.761D-01 0.364D+00-0.121D-01-0.223D+00 + Coeff-Com: -0.173D+00 0.118D+01 + Coeff: 0.314D+00-0.312D+00 0.939D-02-0.664D-01 0.929D-01-0.874D-01 + Coeff: 0.406D-01 0.243D-02 0.550D-01-0.749D-01-0.751D-01 0.243D+00 + Coeff: 0.681D-01-0.427D+00 0.761D-01 0.364D+00-0.121D-01-0.223D+00 + Coeff: -0.173D+00 0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=1.14D-05 DE= 3.88D-10 OVMax= 2.22D-05 + + Cycle 426 Pass 1 IDiag 3: + E= 89.1509515432526 Delta-E= -0.000000000393 Rises=F Damp=F + DIIS: error= 3.45D-06 at cycle 426 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.43D-06 + ErrMax= 3.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.168D+00-0.157D+00 0.808D-02-0.596D-01 0.852D-01-0.124D+00 + Coeff-Com: 0.863D-01-0.628D-02 0.562D-01-0.954D-01-0.637D-01 0.182D+00 + Coeff-Com: 0.288D-01-0.310D+00 0.366D-01 0.366D+00 0.145D-01-0.229D+00 + Coeff-Com: 0.220D+01-0.118D+01 + Coeff: 0.168D+00-0.157D+00 0.808D-02-0.596D-01 0.852D-01-0.124D+00 + Coeff: 0.863D-01-0.628D-02 0.562D-01-0.954D-01-0.637D-01 0.182D+00 + Coeff: 0.288D-01-0.310D+00 0.366D-01 0.366D+00 0.145D-01-0.229D+00 + Coeff: 0.220D+01-0.118D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.34D-05 DE=-3.93D-10 OVMax= 1.17D-05 + + Cycle 427 Pass 1 IDiag 3: + E= 89.1509515457974 Delta-E= 0.000000002545 Rises=F Damp=F + DIIS: error= 3.43D-06 at cycle 427 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.43D-06 + ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 2.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.468D+00-0.485D+00 0.276D-01-0.761D-01 0.803D-01-0.408D-01 + Coeff-Com: -0.124D-01 0.178D-01 0.137D+00-0.135D+00-0.349D+00 0.412D+00 + Coeff-Com: 0.257D+00-0.507D+00 0.132D+00 0.333D+00-0.123D-01-0.259D+00 + Coeff-Com: -0.163D+01 0.265D+01 + Coeff: 0.468D+00-0.485D+00 0.276D-01-0.761D-01 0.803D-01-0.408D-01 + Coeff: -0.124D-01 0.178D-01 0.137D+00-0.135D+00-0.349D+00 0.412D+00 + Coeff: 0.257D+00-0.507D+00 0.132D+00 0.333D+00-0.123D-01-0.259D+00 + Coeff: -0.163D+01 0.265D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.36D-07 MaxDP=2.25D-05 DE= 2.54D-09 OVMax= 2.03D-05 + + Cycle 428 Pass 1 IDiag 3: + E= 89.1509515496082 Delta-E= 0.000000003811 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 428 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.411D+00-0.406D+00-0.837D-02-0.535D-01 0.127D+00-0.833D-01 + Coeff-Com: 0.452D-02 0.266D-02-0.295D-01 0.180D-01 0.752D-01 0.431D+00 + Coeff-Com: -0.158D+00-0.510D+00 0.930D-01 0.320D+00-0.347D-01-0.208D+00 + Coeff-Com: -0.215D+00 0.122D+01 + Coeff: 0.411D+00-0.406D+00-0.837D-02-0.535D-01 0.127D+00-0.833D-01 + Coeff: 0.452D-02 0.266D-02-0.295D-01 0.180D-01 0.752D-01 0.431D+00 + Coeff: -0.158D+00-0.510D+00 0.930D-01 0.320D+00-0.347D-01-0.208D+00 + Coeff: -0.215D+00 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.35D-07 MaxDP=2.11D-05 DE= 3.81D-09 OVMax= 1.92D-05 + + Cycle 429 Pass 1 IDiag 3: + E= 89.1509515464868 Delta-E= -0.000000003121 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 429 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.39D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.462D+00-0.179D-01-0.382D-01 0.133D+00-0.733D-01 + Coeff-Com: -0.130D-01 0.427D-03-0.843D-01 0.761D-01 0.185D+00 0.476D+00 + Coeff-Com: -0.206D+00-0.606D+00 0.106D+00 0.303D+00-0.364D-01-0.217D+00 + Coeff-Com: 0.189D+01-0.879D+00 + Coeff: 0.467D+00-0.462D+00-0.179D-01-0.382D-01 0.133D+00-0.733D-01 + Coeff: -0.130D-01 0.427D-03-0.843D-01 0.761D-01 0.185D+00 0.476D+00 + Coeff: -0.206D+00-0.606D+00 0.106D+00 0.303D+00-0.364D-01-0.217D+00 + Coeff: 0.189D+01-0.879D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=9.13D-06 DE=-3.12D-09 OVMax= 8.27D-06 + + Cycle 430 Pass 1 IDiag 3: + E= 89.1509515484349 Delta-E= 0.000000001948 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 430 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 2.71D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.475D+00-0.484D+00 0.178D-01-0.662D-01 0.911D-01-0.487D-01 + Coeff-Com: -0.818D-02 0.188D-01 0.349D-01-0.588D-01-0.501D-01 0.204D+00 + Coeff-Com: 0.977D-02-0.344D+00 0.379D-01 0.405D+00-0.184D-01-0.224D+00 + Coeff-Com: -0.124D+01 0.225D+01 + Coeff: 0.475D+00-0.484D+00 0.178D-01-0.662D-01 0.911D-01-0.487D-01 + Coeff: -0.818D-02 0.188D-01 0.349D-01-0.588D-01-0.501D-01 0.204D+00 + Coeff: 0.977D-02-0.344D+00 0.379D-01 0.405D+00-0.184D-01-0.224D+00 + Coeff: -0.124D+01 0.225D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.16D-08 MaxDP=3.88D-06 DE= 1.95D-09 OVMax= 6.32D-06 + + Cycle 431 Pass 1 IDiag 3: + E= 89.1509515482485 Delta-E= -0.000000000186 Rises=F Damp=F + DIIS: error= 3.40D-06 at cycle 431 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.40D-06 + ErrMax= 3.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D+00-0.417D+00 0.147D-01-0.729D-01 0.101D+00-0.669D-01 + Coeff-Com: 0.678D-02 0.136D-01 0.584D-01-0.746D-01-0.110D+00 0.287D+00 + Coeff-Com: 0.143D-01-0.376D+00 0.651D-01 0.377D+00-0.255D-01-0.215D+00 + Coeff-Com: 0.103D+01-0.245D-01 + Coeff: 0.412D+00-0.417D+00 0.147D-01-0.729D-01 0.101D+00-0.669D-01 + Coeff: 0.678D-02 0.136D-01 0.584D-01-0.746D-01-0.110D+00 0.287D+00 + Coeff: 0.143D-01-0.376D+00 0.651D-01 0.377D+00-0.255D-01-0.215D+00 + Coeff: 0.103D+01-0.245D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.53D-07 MaxDP=1.30D-05 DE=-1.86D-10 OVMax= 1.16D-05 + + Cycle 432 Pass 1 IDiag 3: + E= 89.1509515456828 Delta-E= -0.000000002566 Rises=F Damp=F + DIIS: error= 3.42D-06 at cycle 432 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.40D-06 + ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 2.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.616D+00-0.633D+00-0.144D-02-0.200D-01 0.999D-01-0.667D-01 + Coeff-Com: -0.151D-01 0.881D-02 0.106D-01-0.144D-02-0.392D-01 0.411D+00 + Coeff-Com: 0.426D-01-0.620D+00 0.130D+00 0.316D+00-0.272D-01-0.222D+00 + Coeff-Com: 0.494D+01-0.393D+01 + Coeff: 0.616D+00-0.633D+00-0.144D-02-0.200D-01 0.999D-01-0.667D-01 + Coeff: -0.151D-01 0.881D-02 0.106D-01-0.144D-02-0.392D-01 0.411D+00 + Coeff: 0.426D-01-0.620D+00 0.130D+00 0.316D+00-0.272D-01-0.222D+00 + Coeff: 0.494D+01-0.393D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.54D-07 MaxDP=4.58D-05 DE=-2.57D-09 OVMax= 4.13D-05 + + Cycle 433 Pass 1 IDiag 3: + E= 89.1509515552707 Delta-E= 0.000000009588 Rises=F Damp=F + DIIS: error= 3.35D-06 at cycle 433 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.35D-06 + ErrMax= 3.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.441D+00-0.451D+00 0.326D-02-0.273D-01 0.899D-01-0.769D-01 + Coeff-Com: 0.539D-02 0.844D-02 0.225D-01-0.335D-01-0.238D-01 0.346D+00 + Coeff-Com: -0.339D-01-0.491D+00 0.103D+00 0.352D+00-0.302D-01-0.213D+00 + Coeff-Com: -0.220D+00 0.123D+01 + Coeff: 0.441D+00-0.451D+00 0.326D-02-0.273D-01 0.899D-01-0.769D-01 + Coeff: 0.539D-02 0.844D-02 0.225D-01-0.335D-01-0.238D-01 0.346D+00 + Coeff: -0.339D-01-0.491D+00 0.103D+00 0.352D+00-0.302D-01-0.213D+00 + Coeff: -0.220D+00 0.123D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.52D-08 MaxDP=7.62D-06 DE= 9.59D-09 OVMax= 6.89D-06 + + Cycle 434 Pass 1 IDiag 3: + E= 89.1509515540229 Delta-E= -0.000000001248 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 434 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.35D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-09 BMatP= 2.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D+00-0.368D+00 0.588D-02-0.561D-01 0.973D-01-0.738D-01 + Coeff-Com: 0.139D-01 0.781D-02 0.405D-01-0.614D-01-0.815D-01 0.311D+00 + Coeff-Com: 0.525D-01-0.481D+00 0.110D+00 0.352D+00-0.200D-01-0.224D+00 + Coeff-Com: 0.406D+00 0.604D+00 + Coeff: 0.366D+00-0.368D+00 0.588D-02-0.561D-01 0.973D-01-0.738D-01 + Coeff: 0.139D-01 0.781D-02 0.405D-01-0.614D-01-0.815D-01 0.311D+00 + Coeff: 0.525D-01-0.481D+00 0.110D+00 0.352D+00-0.200D-01-0.224D+00 + Coeff: 0.406D+00 0.604D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.13D-07 MaxDP=6.90D-06 DE=-1.25D-09 OVMax= 1.30D-05 + + Cycle 435 Pass 1 IDiag 3: + E= 89.1509515521466 Delta-E= -0.000000001876 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 435 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.37D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 2.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D+00-0.293D+00-0.119D-02-0.239D-01 0.739D-01-0.963D-01 + Coeff-Com: 0.282D-01 0.206D-01 0.795D-01-0.101D+00-0.158D+00 0.167D+00 + Coeff-Com: 0.268D+00-0.524D+00 0.136D+00 0.360D+00-0.465D-02-0.235D+00 + Coeff-Com: 0.538D+01-0.437D+01 + Coeff: 0.292D+00-0.293D+00-0.119D-02-0.239D-01 0.739D-01-0.963D-01 + Coeff: 0.282D-01 0.206D-01 0.795D-01-0.101D+00-0.158D+00 0.167D+00 + Coeff: 0.268D+00-0.524D+00 0.136D+00 0.360D+00-0.465D-02-0.235D+00 + Coeff: 0.538D+01-0.437D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.13D-07 MaxDP=5.15D-05 DE=-1.88D-09 OVMax= 4.58D-05 + + Cycle 436 Pass 1 IDiag 3: + E= 89.1509515627031 Delta-E= 0.000000010557 Rises=F Damp=F + DIIS: error= 3.32D-06 at cycle 436 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.32D-06 + ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 2.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.751D+00-0.782D+00 0.171D-01-0.276D-01 0.101D+00-0.369D-01 + Coeff-Com: -0.586D-01 0.194D-01 0.985D-02 0.671D-02-0.336D-01 0.293D+00 + Coeff-Com: 0.119D+00-0.601D+00 0.102D+00 0.389D+00-0.466D-01-0.232D+00 + Coeff-Com: -0.229D+00 0.124D+01 + Coeff: 0.751D+00-0.782D+00 0.171D-01-0.276D-01 0.101D+00-0.369D-01 + Coeff: -0.586D-01 0.194D-01 0.985D-02 0.671D-02-0.336D-01 0.293D+00 + Coeff: 0.119D+00-0.601D+00 0.102D+00 0.389D+00-0.466D-01-0.232D+00 + Coeff: -0.229D+00 0.124D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=8.27D-08 MaxDP=6.95D-06 DE= 1.06D-08 OVMax= 5.42D-06 + + Cycle 437 Pass 1 IDiag 3: + E= 89.1509515628559 Delta-E= 0.000000000153 Rises=F Damp=F + DIIS: error= 3.31D-06 at cycle 437 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.31D-06 + ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D+00-0.304D+00 0.210D-02-0.676D-01 0.104D+00-0.727D-01 + Coeff-Com: 0.199D-01 0.607D-02 0.181D-01-0.545D-01-0.452D-01 0.290D+00 + Coeff-Com: 0.366D-01-0.469D+00 0.113D+00 0.354D+00-0.134D-01-0.238D+00 + Coeff-Com: 0.535D-01 0.957D+00 + Coeff: 0.310D+00-0.304D+00 0.210D-02-0.676D-01 0.104D+00-0.727D-01 + Coeff: 0.199D-01 0.607D-02 0.181D-01-0.545D-01-0.452D-01 0.290D+00 + Coeff: 0.366D-01-0.469D+00 0.113D+00 0.354D+00-0.134D-01-0.238D+00 + Coeff: 0.535D-01 0.957D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=8.31D-06 DE= 1.53D-10 OVMax= 1.66D-05 + + Cycle 438 Pass 1 IDiag 3: + E= 89.1509515618791 Delta-E= -0.000000000977 Rises=F Damp=F + DIIS: error= 3.34D-06 at cycle 438 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.31D-06 + ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 2.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D-01 0.108D-01-0.168D-01-0.592D-01 0.889D-01-0.942D-01 + Coeff-Com: 0.635D-01 0.254D-02-0.150D-01-0.533D-01 0.248D-01 0.133D+00 + Coeff-Com: 0.592D-01-0.375D+00 0.111D+00 0.310D+00 0.321D-01-0.255D+00 + Coeff-Com: 0.348D+01-0.246D+01 + Coeff: 0.189D-01 0.108D-01-0.168D-01-0.592D-01 0.889D-01-0.942D-01 + Coeff: 0.635D-01 0.254D-02-0.150D-01-0.533D-01 0.248D-01 0.133D+00 + Coeff: 0.592D-01-0.375D+00 0.111D+00 0.310D+00 0.321D-01-0.255D+00 + Coeff: 0.348D+01-0.246D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.60D-07 MaxDP=2.93D-05 DE=-9.77D-10 OVMax= 2.60D-05 + + Cycle 439 Pass 1 IDiag 3: + E= 89.1509515673570 Delta-E= 0.000000005478 Rises=F Damp=F + DIIS: error= 3.32D-06 at cycle 439 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.32D-06 + ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.774D+00-0.812D+00 0.331D-01-0.510D-01 0.973D-01-0.192D-01 + Coeff-Com: -0.741D-01 0.297D-01 0.878D-01-0.639D-01-0.296D+00 0.469D+00 + Coeff-Com: 0.194D+00-0.598D+00 0.112D+00 0.424D+00-0.726D-01-0.247D+00 + Coeff-Com: -0.909D+00 0.192D+01 + Coeff: 0.774D+00-0.812D+00 0.331D-01-0.510D-01 0.973D-01-0.192D-01 + Coeff: -0.741D-01 0.297D-01 0.878D-01-0.639D-01-0.296D+00 0.469D+00 + Coeff: 0.194D+00-0.598D+00 0.112D+00 0.424D+00-0.726D-01-0.247D+00 + Coeff: -0.909D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.57D-07 MaxDP=2.39D-05 DE= 5.48D-09 OVMax= 2.11D-05 + + Cycle 440 Pass 1 IDiag 3: + E= 89.1509515724110 Delta-E= 0.000000005054 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 440 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.235D+00-0.220D+00-0.100D-01-0.628D-01 0.112D+00-0.893D-01 + Coeff-Com: 0.378D-01-0.400D-02-0.333D-02-0.309D-01-0.622D-01 0.404D+00 + Coeff-Com: -0.674D-01-0.421D+00 0.129D+00 0.282D+00-0.174D-01-0.221D+00 + Coeff-Com: 0.189D-01 0.991D+00 + Coeff: 0.235D+00-0.220D+00-0.100D-01-0.628D-01 0.112D+00-0.893D-01 + Coeff: 0.378D-01-0.400D-02-0.333D-02-0.309D-01-0.622D-01 0.404D+00 + Coeff: -0.674D-01-0.421D+00 0.129D+00 0.282D+00-0.174D-01-0.221D+00 + Coeff: 0.189D-01 0.991D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.50D-07 MaxDP=1.26D-05 DE= 5.05D-09 OVMax= 1.12D-05 + + Cycle 441 Pass 1 IDiag 3: + E= 89.1509515703274 Delta-E= -0.000000002084 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 441 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.29D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D+00-0.205D+00-0.116D-01-0.620D-01 0.112D+00-0.913D-01 + Coeff-Com: 0.404D-01-0.504D-02-0.678D-02-0.284D-01-0.559D-01 0.404D+00 + Coeff-Com: -0.728D-01-0.420D+00 0.129D+00 0.278D+00-0.167D-01-0.220D+00 + Coeff-Com: 0.104D+01-0.341D-01 + Coeff: 0.222D+00-0.205D+00-0.116D-01-0.620D-01 0.112D+00-0.913D-01 + Coeff: 0.404D-01-0.504D-02-0.678D-02-0.284D-01-0.559D-01 0.404D+00 + Coeff: -0.728D-01-0.420D+00 0.129D+00 0.278D+00-0.167D-01-0.220D+00 + Coeff: 0.104D+01-0.341D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=4.68D-07 DE=-2.08D-09 OVMax= 7.74D-07 + + Cycle 442 Pass 1 IDiag 3: + E= 89.1509515704010 Delta-E= 0.000000000074 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 442 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.448D+00-0.456D+00 0.175D-01-0.754D-01 0.991D-01-0.534D-01 + Coeff-Com: -0.631D-02 0.171D-01 0.602D-01-0.857D-01-0.129D+00 0.286D+00 + Coeff-Com: 0.938D-01-0.477D+00 0.107D+00 0.407D+00-0.236D-01-0.239D+00 + Coeff-Com: -0.345D+00 0.135D+01 + Coeff: 0.448D+00-0.456D+00 0.175D-01-0.754D-01 0.991D-01-0.534D-01 + Coeff: -0.631D-02 0.171D-01 0.602D-01-0.857D-01-0.129D+00 0.286D+00 + Coeff: 0.938D-01-0.477D+00 0.107D+00 0.407D+00-0.236D-01-0.239D+00 + Coeff: -0.345D+00 0.135D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=6.71D-06 DE= 7.37D-11 OVMax= 1.25D-05 + + Cycle 443 Pass 1 IDiag 3: + E= 89.1509515687212 Delta-E= -0.000000001680 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 443 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-09 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.845D+00-0.894D+00 0.603D-01-0.665D-01 0.762D-01-0.186D-01 + Coeff-Com: -0.746D-01 0.577D-01 0.144D+00-0.144D+00-0.255D+00 0.179D+00 + Coeff-Com: 0.976D-01-0.300D+00 0.554D-01 0.510D+00-0.343D-01-0.250D+00 + Coeff-Com: 0.477D+01-0.376D+01 + Coeff: 0.845D+00-0.894D+00 0.603D-01-0.665D-01 0.762D-01-0.186D-01 + Coeff: -0.746D-01 0.577D-01 0.144D+00-0.144D+00-0.255D+00 0.179D+00 + Coeff: 0.976D-01-0.300D+00 0.554D-01 0.510D+00-0.343D-01-0.250D+00 + Coeff: 0.477D+01-0.376D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.33D-07 MaxDP=4.58D-05 DE=-1.68D-09 OVMax= 4.03D-05 + + Cycle 444 Pass 1 IDiag 3: + E= 89.1509515775788 Delta-E= 0.000000008858 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 444 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 2.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.521D+00-0.526D+00-0.190D-01-0.108D-01 0.113D+00-0.813D-01 + Coeff-Com: -0.145D-01 0.736D-02-0.335D-01 0.442D-01 0.138D+00 0.260D+00 + Coeff-Com: 0.132D+00-0.860D+00 0.238D+00 0.362D+00-0.610D-01-0.220D+00 + Coeff-Com: -0.497D+00 0.151D+01 + Coeff: 0.521D+00-0.526D+00-0.190D-01-0.108D-01 0.113D+00-0.813D-01 + Coeff: -0.145D-01 0.736D-02-0.335D-01 0.442D-01 0.138D+00 0.260D+00 + Coeff: 0.132D+00-0.860D+00 0.238D+00 0.362D+00-0.610D-01-0.220D+00 + Coeff: -0.497D+00 0.151D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=8.32D-06 DE= 8.86D-09 OVMax= 1.43D-05 + + Cycle 445 Pass 1 IDiag 3: + E= 89.1509515793177 Delta-E= 0.000000001739 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 445 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-09 BMatP= 2.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.431D+00-0.440D+00 0.256D-01-0.864D-01 0.887D-01-0.363D-01 + Coeff-Com: -0.137D-01 0.239D-01 0.688D-01-0.990D-01-0.109D+00 0.279D+00 + Coeff-Com: -0.821D-01-0.252D+00 0.431D-01 0.416D+00-0.142D-01-0.256D+00 + Coeff-Com: -0.412D+00 0.142D+01 + Coeff: 0.431D+00-0.440D+00 0.256D-01-0.864D-01 0.887D-01-0.363D-01 + Coeff: -0.137D-01 0.239D-01 0.688D-01-0.990D-01-0.109D+00 0.279D+00 + Coeff: -0.821D-01-0.252D+00 0.431D-01 0.416D+00-0.142D-01-0.256D+00 + Coeff: -0.412D+00 0.142D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=9.10D-06 DE= 1.74D-09 OVMax= 1.45D-05 + + Cycle 446 Pass 1 IDiag 3: + E= 89.1509515804428 Delta-E= 0.000000001125 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 446 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.46D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.467D+00-0.477D+00 0.210D-01-0.737D-01 0.894D-01-0.364D-01 + Coeff-Com: -0.199D-01 0.239D-01 0.432D-01-0.695D-01-0.307D-01 0.250D+00 + Coeff-Com: -0.888D-01-0.317D+00 0.616D-01 0.420D+00-0.190D-01-0.257D+00 + Coeff-Com: 0.139D+01-0.380D+00 + Coeff: 0.467D+00-0.477D+00 0.210D-01-0.737D-01 0.894D-01-0.364D-01 + Coeff: -0.199D-01 0.239D-01 0.432D-01-0.695D-01-0.307D-01 0.250D+00 + Coeff: -0.888D-01-0.317D+00 0.616D-01 0.420D+00-0.190D-01-0.257D+00 + Coeff: 0.139D+01-0.380D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-08 MaxDP=2.10D-06 DE= 1.13D-09 OVMax= 2.33D-06 + + Cycle 447 Pass 1 IDiag 3: + E= 89.1509515797552 Delta-E= -0.000000000688 Rises=F Damp=F + DIIS: error= 3.24D-06 at cycle 447 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 2.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D+00-0.346D+00 0.460D-03-0.666D-01 0.106D+00-0.736D-01 + Coeff-Com: 0.134D-01 0.658D-02 0.539D-01-0.728D-01-0.121D+00 0.321D+00 + Coeff-Com: 0.152D+00-0.582D+00 0.154D+00 0.356D+00-0.257D-01-0.234D+00 + Coeff-Com: 0.440D+00 0.569D+00 + Coeff: 0.349D+00-0.346D+00 0.460D-03-0.666D-01 0.106D+00-0.736D-01 + Coeff: 0.134D-01 0.658D-02 0.539D-01-0.728D-01-0.121D+00 0.321D+00 + Coeff: 0.152D+00-0.582D+00 0.154D+00 0.356D+00-0.257D-01-0.234D+00 + Coeff: 0.440D+00 0.569D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=1.05D-05 DE=-6.88D-10 OVMax= 9.28D-06 + + Cycle 448 Pass 1 IDiag 3: + E= 89.1509515780699 Delta-E= -0.000000001685 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 448 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.24D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 2.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.402D+00-0.399D+00-0.216D-01-0.343D-01 0.114D+00-0.908D-01 + Coeff-Com: 0.901D-02 0.234D-02 0.623D-01-0.475D-01-0.189D+00 0.278D+00 + Coeff-Com: 0.545D+00-0.957D+00 0.250D+00 0.364D+00-0.455D-01-0.253D+00 + Coeff-Com: 0.490D+01-0.389D+01 + Coeff: 0.402D+00-0.399D+00-0.216D-01-0.343D-01 0.114D+00-0.908D-01 + Coeff: 0.901D-02 0.234D-02 0.623D-01-0.475D-01-0.189D+00 0.278D+00 + Coeff: 0.545D+00-0.957D+00 0.250D+00 0.364D+00-0.455D-01-0.253D+00 + Coeff: 0.490D+01-0.389D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.89D-07 MaxDP=4.08D-05 DE=-1.69D-09 OVMax= 3.58D-05 + + Cycle 449 Pass 1 IDiag 3: + E= 89.1509515853468 Delta-E= 0.000000007277 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 449 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.601D+00-0.615D+00 0.718D-02-0.403D-01 0.910D-01-0.387D-01 + Coeff-Com: -0.291D-01 0.217D-01-0.201D-01 0.713D-02 0.119D+00 0.264D+00 + Coeff-Com: -0.137D-01-0.624D+00 0.148D+00 0.398D+00-0.447D-01-0.240D+00 + Coeff-Com: -0.592D+00 0.160D+01 + Coeff: 0.601D+00-0.615D+00 0.718D-02-0.403D-01 0.910D-01-0.387D-01 + Coeff: -0.291D-01 0.217D-01-0.201D-01 0.713D-02 0.119D+00 0.264D+00 + Coeff: -0.137D-01-0.624D+00 0.148D+00 0.398D+00-0.447D-01-0.240D+00 + Coeff: -0.592D+00 0.160D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=1.01D-05 DE= 7.28D-09 OVMax= 1.16D-05 + + Cycle 450 Pass 1 IDiag 3: + E= 89.1509515878342 Delta-E= 0.000000002487 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 450 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D+00-0.190D+00-0.517D-02-0.929D-01 0.116D+00-0.949D-01 + Coeff-Com: 0.423D-01 0.275D-02 0.111D+00-0.131D+00-0.241D+00 0.285D+00 + Coeff-Com: 0.145D+00-0.385D+00 0.858D-01 0.396D+00-0.746D-02-0.256D+00 + Coeff-Com: -0.115D+01 0.216D+01 + Coeff: 0.208D+00-0.190D+00-0.517D-02-0.929D-01 0.116D+00-0.949D-01 + Coeff: 0.423D-01 0.275D-02 0.111D+00-0.131D+00-0.241D+00 0.285D+00 + Coeff: 0.145D+00-0.385D+00 0.858D-01 0.396D+00-0.746D-02-0.256D+00 + Coeff: -0.115D+01 0.216D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.89D-07 MaxDP=1.73D-05 DE= 2.49D-09 OVMax= 1.59D-05 + + Cycle 451 Pass 1 IDiag 1: + E= 89.1509515907719 Delta-E= 0.000000002938 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 451 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.529D+00-0.540D+00 0.160D-01-0.762D-01 0.110D+00-0.544D-01 + Coeff-Com: -0.194D-01 0.191D-01 0.711D-01-0.767D-01-0.158D+00 0.426D+00 + Coeff-Com: 0.414D-01-0.522D+00 0.139D+00 0.350D+00-0.322D-01-0.233D+00 + Coeff-Com: -0.178D+00 0.119D+01 + Coeff: 0.529D+00-0.540D+00 0.160D-01-0.762D-01 0.110D+00-0.544D-01 + Coeff: -0.194D-01 0.191D-01 0.711D-01-0.767D-01-0.158D+00 0.426D+00 + Coeff: 0.414D-01-0.522D+00 0.139D+00 0.350D+00-0.322D-01-0.233D+00 + Coeff: -0.178D+00 0.119D+01 + RMSDP=1.13D-07 MaxDP=7.76D-06 DE= 2.94D-09 OVMax= 1.59D-05 + + Cycle 452 Pass 1 IDiag 3: + E= 89.1509515899352 Delta-E= -0.000000000837 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 452 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=20 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.38D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.500D+00-0.509D+00 0.136D-01-0.755D-01 0.110D+00-0.572D-01 + Coeff-Com: -0.139D-01 0.176D-01 0.680D-01-0.763D-01-0.146D+00 0.402D+00 + Coeff-Com: 0.469D-01-0.516D+00 0.135D+00 0.357D+00-0.301D-01-0.236D+00 + Coeff-Com: 0.989D+00 0.211D-01 + Coeff: 0.500D+00-0.509D+00 0.136D-01-0.755D-01 0.110D+00-0.572D-01 + Coeff: -0.139D-01 0.176D-01 0.680D-01-0.763D-01-0.146D+00 0.402D+00 + Coeff: 0.469D-01-0.516D+00 0.135D+00 0.357D+00-0.301D-01-0.236D+00 + Coeff: 0.989D+00 0.211D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.35D-08 MaxDP=9.55D-07 DE=-8.37D-10 OVMax= 1.07D-06 + + Cycle 453 Pass 1 IDiag 3: + E= 89.1509515896605 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 453 NSaved= 20. + NSaved=20 IEnMin=12 EnMin= 89.1509490798462 IErMin=19 ErrMin= 3.17D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 20 BigCof= 15.80 CofMax= 10.00 Det=-5.88D-14 + Inversion failed. Reducing to 19 matrices. + Large coefficients: NSaved= 19 BigCof= 15.82 CofMax= 10.00 Det=-5.89D-14 + Inversion failed. Reducing to 18 matrices. + Large coefficients: NSaved= 18 BigCof= 16.95 CofMax= 10.00 Det=-5.95D-14 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 16.78 CofMax= 10.00 Det=-5.98D-14 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 16.74 CofMax= 10.00 Det=-6.01D-14 + Inversion failed. Reducing to 15 matrices. + Large coefficients: NSaved= 15 BigCof= 16.70 CofMax= 10.00 Det=-6.02D-14 + Inversion failed. Reducing to 14 matrices. + Large coefficients: NSaved= 14 BigCof= 16.64 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 13 matrices. + Large coefficients: NSaved= 13 BigCof= 16.64 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 12 matrices. + Large coefficients: NSaved= 12 BigCof= 16.60 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 11 matrices. + Large coefficients: NSaved= 11 BigCof= 16.59 CofMax= 10.00 Det=-6.03D-14 + Inversion failed. Reducing to 10 matrices. + Large coefficients: NSaved= 10 BigCof= 16.63 CofMax= 10.00 Det=-6.06D-14 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 16.46 CofMax= 10.00 Det=-6.08D-14 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 16.46 CofMax= 10.00 Det=-6.08D-14 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 16.30 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 16.31 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 16.31 CofMax= 10.00 Det=-6.10D-14 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 16.34 CofMax= 10.00 Det=-6.12D-14 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 16.35 CofMax= 10.00 Det=-6.13D-14 + Inversion failed. Reducing to 2 matrices. + Large coefficients: NSaved= 2 BigCof= 16.34 CofMax= 10.00 Det=-6.13D-14 + Coeff-Com: 0.163D+02-0.153D+02 + Coeff: 0.163D+02-0.153D+02 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.48D-07 MaxDP=1.10D-05 DE=-2.75D-10 OVMax= 2.42D-05 + + Cycle 454 Pass 1 IDiag 3: + E= 89.1509515878561 Delta-E= -0.000000001804 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 454 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509515878561 IErMin= 1 ErrMin= 3.17D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 3 BigCof= 16.39 CofMax= 10.00 Det=-5.27D-14 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: 0.136D+01-0.363D+00 + Coeff: 0.136D+01-0.363D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-07 MaxDP=1.53D-05 DE=-1.80D-09 OVMax= 1.70D-05 + + Cycle 455 Pass 1 IDiag 3: + E= 89.1509515836560 Delta-E= -0.000000004200 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 455 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 1 ErrMin= 3.17D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.273D+01 0.132D+01-0.306D+01 + Coeff: 0.273D+01 0.132D+01-0.306D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.93D-07 MaxDP=4.92D-05 DE=-4.20D-09 OVMax= 5.53D-05 + + Cycle 456 Pass 1 IDiag 3: + E= 89.1509515989974 Delta-E= 0.000000015341 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 456 NSaved= 4. + NSaved= 4 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 4 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D+01-0.556D+00-0.132D+01 0.122D+01 + Coeff: 0.166D+01-0.556D+00-0.132D+01 0.122D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.02D-07 MaxDP=1.38D-05 DE= 1.53D-08 OVMax= 1.48D-05 + + Cycle 457 Pass 1 IDiag 3: + E= 89.1509516033693 Delta-E= 0.000000004372 Rises=F Damp=F + DIIS: error= 3.13D-06 at cycle 457 NSaved= 5. + NSaved= 5 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 5 ErrMin= 3.13D-06 + ErrMax= 3.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-09 BMatP= 2.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D+01-0.225D+01 0.748D-01-0.956D+00 0.521D+01 + Coeff: -0.108D+01-0.225D+01 0.748D-01-0.956D+00 0.521D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.13D-06 MaxDP=1.51D-04 DE= 4.37D-09 OVMax= 1.68D-04 + + Cycle 458 Pass 1 IDiag 3: + E= 89.1509516469641 Delta-E= 0.000000043595 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 458 NSaved= 6. + NSaved= 6 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 6 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.120D+01-0.184D+01 0.528D+00-0.144D+01 0.471D+01 0.248D+00 + Coeff: -0.120D+01-0.184D+01 0.528D+00-0.144D+01 0.471D+01 0.248D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=9.79D-08 MaxDP=3.31D-06 DE= 4.36D-08 OVMax= 4.29D-06 + + Cycle 459 Pass 1 IDiag 3: + E= 89.1509516466567 Delta-E= -0.000000000307 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 459 NSaved= 7. + NSaved= 7 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 2.27D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D+01 0.941D+00-0.619D-01 0.219D+00-0.171D+01-0.426D-01 + Coeff-Com: 0.291D+01 + Coeff: -0.126D+01 0.941D+00-0.619D-01 0.219D+00-0.171D+01-0.426D-01 + Coeff: 0.291D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.03D-06 MaxDP=2.85D-04 DE=-3.07D-10 OVMax= 3.39D-04 + + Cycle 460 Pass 1 IDiag 3: + E= 89.1509517103977 Delta-E= 0.000000063741 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 460 NSaved= 8. + NSaved= 8 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-09 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D+01 0.105D+01-0.129D+00 0.287D+00-0.187D+01 0.828D-01 + Coeff-Com: 0.302D+01-0.790D-01 + Coeff: -0.136D+01 0.105D+01-0.129D+00 0.287D+00-0.187D+01 0.828D-01 + Coeff: 0.302D+01-0.790D-01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.84D-07 MaxDP=4.19D-06 DE= 6.37D-08 OVMax= 5.34D-06 + + Cycle 461 Pass 1 IDiag 3: + E= 89.1509517096865 Delta-E= -0.000000000711 Rises=F Damp=F + DIIS: error= 3.17D-06 at cycle 461 NSaved= 9. + NSaved= 9 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D+01 0.147D+01-0.167D+00 0.315D+00-0.245D+01 0.132D-01 + Coeff-Com: 0.390D+01-0.405D-01-0.309D+00 + Coeff: -0.173D+01 0.147D+01-0.167D+00 0.315D+00-0.245D+01 0.132D-01 + Coeff: 0.390D+01-0.405D-01-0.309D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.52D-08 MaxDP=4.88D-06 DE=-7.11D-10 OVMax= 8.26D-06 + + Cycle 462 Pass 1 IDiag 3: + E= 89.1509517108816 Delta-E= 0.000000001195 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 462 NSaved= 10. + NSaved=10 IEnMin= 3 EnMin= 89.1509515836560 IErMin= 7 ErrMin= 2.86D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 1.64D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 10 BigCof= 14.82 CofMax= 10.00 Det=-1.01D-12 + Inversion failed. Reducing to 9 matrices. + Large coefficients: NSaved= 9 BigCof= 14.83 CofMax= 10.00 Det=-1.02D-12 + Inversion failed. Reducing to 8 matrices. + Large coefficients: NSaved= 8 BigCof= 14.82 CofMax= 10.00 Det=-1.02D-12 + Inversion failed. Reducing to 7 matrices. + Large coefficients: NSaved= 7 BigCof= 12.75 CofMax= 10.00 Det=-1.38D-12 + Inversion failed. Reducing to 6 matrices. + Large coefficients: NSaved= 6 BigCof= 11.84 CofMax= 10.00 Det=-1.53D-12 + Inversion failed. Reducing to 5 matrices. + Large coefficients: NSaved= 5 BigCof= 11.50 CofMax= 10.00 Det=-1.58D-12 + Inversion failed. Reducing to 4 matrices. + Large coefficients: NSaved= 4 BigCof= 11.16 CofMax= 10.00 Det=-1.65D-12 + Inversion failed. Reducing to 3 matrices. + Large coefficients: NSaved= 3 BigCof= 10.64 CofMax= 10.00 Det=-1.73D-12 + Inversion failed. Reducing to 2 matrices. + Coeff-Com: -0.868D+01 0.968D+01 + Coeff: -0.868D+01 0.968D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.81D-07 MaxDP=3.28D-05 DE= 1.20D-09 OVMax= 5.61D-05 + + Cycle 463 Pass 1 IDiag 3: + E= 89.1509517163822 Delta-E= 0.000000005501 Rises=F Damp=F + DIIS: error= 3.15D-06 at cycle 463 NSaved= 3. + NSaved= 3 IEnMin= 1 EnMin= 89.1509517096865 IErMin= 3 ErrMin= 3.15D-06 + ErrMax= 3.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.286D+01-0.389D+01 0.203D+01 + Coeff: 0.286D+01-0.389D+01 0.203D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.10D-07 MaxDP=1.97D-05 DE= 5.50D-09 OVMax= 3.06D-05 + + Cycle 464 Pass 1 IDiag 3: + E= 89.1509517149543 Delta-E= -0.000000001428 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 464 NSaved= 4. + NSaved= 4 IEnMin= 1 EnMin= 89.1509517096865 IErMin= 4 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 1.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D+01-0.628D+01-0.182D+00 0.192D+01 + Coeff: 0.554D+01-0.628D+01-0.182D+00 0.192D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.39D-07 MaxDP=3.58D-05 DE=-1.43D-09 OVMax= 3.42D-05 + + Cycle 465 Pass 1 IDiag 3: + E= 89.1509517085096 Delta-E= -0.000000006445 Rises=F Damp=F + DIIS: error= 2.76D-06 at cycle 465 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= 89.1509517085096 IErMin= 5 ErrMin= 2.76D-06 + ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D+00 0.521D+00-0.452D+00 0.497D-01 0.119D+01 + Coeff: -0.307D+00 0.521D+00-0.452D+00 0.497D-01 0.119D+01 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=3.29D-07 MaxDP=2.59D-05 DE=-6.44D-09 OVMax= 2.21D-05 + + Cycle 466 Pass 1 IDiag 3: + E= 89.1509517032455 Delta-E= -0.000000005264 Rises=F Damp=F + DIIS: error= 2.65D-06 at cycle 466 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= 89.1509517032455 IErMin= 6 ErrMin= 2.65D-06 + ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-01 0.981D-01-0.513D-01-0.111D+00 0.166D+00 0.929D+00 + Coeff: -0.313D-01 0.981D-01-0.513D-01-0.111D+00 0.166D+00 0.929D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.21D-07 MaxDP=1.65D-05 DE=-5.26D-09 OVMax= 1.45D-05 + + Cycle 467 Pass 1 IDiag 3: + E= 89.1509516997112 Delta-E= -0.000000003534 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 467 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= 89.1509516997112 IErMin= 7 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D+00-0.152D+00-0.199D-01-0.221D-01 0.444D-01 0.281D+00 + Coeff-Com: 0.698D+00 + Coeff: 0.171D+00-0.152D+00-0.199D-01-0.221D-01 0.444D-01 0.281D+00 + Coeff: 0.698D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=1.03D-05 DE=-3.53D-09 OVMax= 9.54D-06 + + Cycle 468 Pass 1 IDiag 3: + E= 89.1509516974147 Delta-E= -0.000000002296 Rises=F Damp=F + DIIS: error= 2.52D-06 at cycle 468 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= 89.1509516974147 IErMin= 8 ErrMin= 2.52D-06 + ErrMax= 2.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.252D+00-0.239D+00-0.336D-01 0.435D-02 0.107D+00 0.119D+00 + Coeff-Com: 0.297D+00 0.493D+00 + Coeff: 0.252D+00-0.239D+00-0.336D-01 0.435D-02 0.107D+00 0.119D+00 + Coeff: 0.297D+00 0.493D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=7.17D-08 MaxDP=5.10D-06 DE=-2.30D-09 OVMax= 4.83D-06 + + Cycle 469 Pass 1 IDiag 3: + E= 89.1509516962797 Delta-E= -0.000000001135 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 469 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= 89.1509516962797 IErMin= 9 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D+00-0.281D+00-0.433D-01-0.125D-02 0.106D+00 0.210D+00 + Coeff-Com: 0.108D+00-0.157D-01 0.620D+00 + Coeff: 0.298D+00-0.281D+00-0.433D-01-0.125D-02 0.106D+00 0.210D+00 + Coeff: 0.108D+00-0.157D-01 0.620D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=5.51D-08 MaxDP=3.88D-06 DE=-1.14D-09 OVMax= 3.80D-06 + + Cycle 470 Pass 1 IDiag 3: + E= 89.1509516954111 Delta-E= -0.000000000869 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 470 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= 89.1509516954111 IErMin=10 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D+00-0.286D+00-0.424D-01-0.202D-02 0.102D+00 0.214D+00 + Coeff-Com: 0.995D-01 0.260D-02 0.722D+00-0.112D+00 + Coeff: 0.302D+00-0.286D+00-0.424D-01-0.202D-02 0.102D+00 0.214D+00 + Coeff: 0.995D-01 0.260D-02 0.722D+00-0.112D+00 + Gap= 0.165 Goal= None Shift= 0.000 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=6.40D-09 MaxDP=2.71D-07 DE=-8.69D-10 OVMax= 2.73D-07 + + Cycle 471 Pass 2 IDiag 1: + SCF Done: E(UPM6D3) = 89.1509516954 A.U. after 471 cycles + NFock=470 Conv=0.64D-08 -V/T= 1.1201 + = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 + = 0.00000000000 + KE=-7.423627633969D+02 PE=-1.134284486779D+04 EE= 5.918666346989D+03 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7548, after 0.7500 + Leave Link 502 at Tue May 4 23:06:15 2021, MaxMem= 100000000 cpu: 61.7 elap: 32.2 + (Enter /home/App/g16.b01/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) 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+ 85 H 0.170364 0.000001 + 86 H 0.152898 -0.000000 + 87 H 0.124311 -0.000000 + 88 H 0.152418 -0.000012 + 89 H 0.131057 -0.000024 + 90 H 0.130062 -0.000000 + 91 H 0.171411 0.000000 + 92 H 0.157811 -0.000000 + 93 H 0.135764 -0.000000 + 94 H 0.134728 0.000000 + 95 H 0.107676 -0.000000 + 96 H 0.137901 0.000657 + 97 H 0.161403 -0.000248 + 98 H 0.179905 -0.042592 + 99 H 0.177089 -0.003136 + 100 H 0.096343 -0.000230 + 101 H 0.122134 0.000469 + 102 H 0.138148 -0.000003 + 103 H 0.147466 0.000001 + 104 H 0.157566 0.000003 + 105 H 0.129686 0.000000 + 106 H 0.137003 0.000000 + 107 H 0.100730 -0.000004 + 108 H 0.138142 0.000000 + 109 H 0.160152 0.000000 + 110 H 0.129197 -0.000000 + 111 H 0.140131 0.000000 + 112 H 0.135107 -0.000000 + 113 H 0.134080 0.000000 + 114 H 0.125075 -0.000228 + 115 H 0.144537 0.000082 + 116 H 0.129617 0.000009 + 117 H 0.148199 0.000000 + 118 H 0.111775 0.000171 + 119 H 0.182674 -0.000232 + 120 H -0.016957 0.920554 + 121 S -0.303409 0.001577 + 122 S 0.386381 -0.000449 + 123 S 0.172814 0.001690 + 124 S -0.545158 -0.002499 + 125 S 1.182697 0.004513 + 126 S -1.280967 0.003029 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.011571 0.000069 + 2 C 0.006446 -0.000069 + 3 C -0.079078 0.000152 + 4 C 0.235265 0.000001 + 5 C 0.207756 -0.000009 + 6 C 0.458831 -0.000065 + 7 C 0.223355 0.000000 + 8 C 0.225113 -0.000000 + 9 C 0.423427 0.000000 + 10 C 0.236767 0.000000 + 11 C 0.220075 -0.000000 + 12 C 0.448879 0.000000 + 13 C 0.241815 0.000000 + 14 C 0.214129 0.000000 + 15 C 0.444146 0.000000 + 16 C 0.240240 0.000001 + 17 C 0.227180 0.000000 + 18 C 0.476412 0.000020 + 19 C 0.222343 -0.000000 + 20 C 0.230930 0.000000 + 21 C 0.434182 -0.000000 + 22 C 0.257052 -0.001876 + 23 C 0.252021 0.984918 + 24 C 0.427334 0.000414 + 25 C 0.222488 0.000053 + 26 C 0.211248 -0.000000 + 27 C 0.440969 0.000018 + 28 C 0.227959 -0.000000 + 29 C 0.191935 0.000000 + 30 C 0.449314 -0.000000 + 31 C 0.154038 0.000693 + 32 C 0.216128 -0.000025 + 33 C 0.435014 0.001203 + 34 O 0.120599 0.000436 + 35 O -0.459919 -0.000001 + 36 O -0.436682 -0.000005 + 37 O -0.466082 0.000000 + 38 O -0.404341 -0.000000 + 39 O -0.443582 0.000000 + 40 O -0.461432 0.000001 + 41 O -0.481256 -0.000000 + 42 O -0.416762 -0.000000 + 43 O -0.474884 0.000002 + 44 O -0.470557 0.000034 + 45 O -0.455870 -0.000000 + 46 O -0.432649 0.000000 + 47 O -0.476831 0.002535 + 48 O -0.456710 0.000056 + 49 O -0.421245 0.000008 + 50 O -0.453152 -0.000005 + 51 O -0.431609 -0.000000 + 52 O -0.439940 0.000000 + 53 O -0.440359 0.000152 + 54 O -0.409368 0.001543 + 55 O 0.388133 0.001883 + 121 S -0.303409 0.001577 + 122 S 0.386381 -0.000449 + 123 S 0.172814 0.001690 + 124 S -0.545158 -0.002499 + 125 S 1.182697 0.004513 + 126 S -1.280967 0.003029 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.1762 Y= -7.4681 Z= -4.0487 Tot= 8.4968 + N-N= 6.255692235893D+03 E-N=-1.134284487450D+04 KE=-7.423627633969D+02 + Leave Link 601 at Tue May 4 23:06:15 2021, MaxMem= 100000000 cpu: 0.2 elap: 0.2 + (Enter /home/App/g16.b01/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral first derivatives. + R6Disp: Adding Grimme-D3 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.9 elap: 0.5 + (Enter /home/App/g16.b01/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.5 elap: 0.3 + (Enter /home/App/g16.b01/g16/l716.exe) + Dipole =-6.93159912D-02-2.93816536D+00-1.59288439D+00 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.016369351 -0.032723172 -0.093354095 + 2 6 0.029730186 -0.036687946 0.033766556 + 3 6 -1.837893741 -9.164565411 -10.431631719 + 4 6 -0.000396718 0.011950019 -0.004840662 + 5 6 0.032929831 -0.000007717 0.001843155 + 6 6 -0.025573490 -0.001947857 -0.052754345 + 7 6 -0.013837584 -0.006253001 -0.008879019 + 8 6 0.000705034 -0.003173500 -0.012106473 + 9 6 -0.012462104 -0.000419042 -0.021409452 + 10 6 -0.060573105 -0.008596093 0.005690481 + 11 6 0.016720821 -0.012274869 -0.000052461 + 12 6 0.036662258 -0.002758741 -0.017819265 + 13 6 0.013356866 0.006825924 0.019274984 + 14 6 -0.038212881 -0.026841376 -0.017558213 + 15 6 0.017861866 0.005325712 -0.062451128 + 16 6 0.012156478 0.021908199 0.001094547 + 17 6 -0.014814895 -0.008740584 -0.015015718 + 18 6 0.017304043 -0.020246572 0.027334815 + 19 6 0.025712824 -0.014759269 -0.012827836 + 20 6 -0.021464156 0.022260844 0.011285376 + 21 6 0.004304867 0.003248148 0.018948057 + 22 6 -0.002338333 -0.010325768 -0.024863100 + 23 6 -0.029961764 -0.000333012 0.007592832 + 24 6 0.000957779 -0.006526370 0.037363186 + 25 6 -0.007292070 0.035707626 -0.007005054 + 26 6 -0.001756504 0.024206725 0.037066608 + 27 6 -0.019011543 -0.014713234 0.000987783 + 28 6 -0.026271383 -0.026126263 0.010945202 + 29 6 0.017048415 -0.021975755 -0.006510875 + 30 6 0.012946906 0.063062402 -0.029742554 + 31 6 0.019331539 -0.002691999 -0.027014725 + 32 6 0.016627816 0.011782488 0.000769408 + 33 6 -0.009860960 -0.011990613 0.059821174 + 34 8 1.771710566 9.162813861 10.383691355 + 35 8 -0.000444166 -0.037711001 0.042925362 + 36 8 0.014465314 0.016500242 0.032808078 + 37 8 0.012766429 -0.013431208 0.038060716 + 38 8 0.001061379 0.048337816 -0.010592151 + 39 8 -0.023330264 0.014421656 0.031210315 + 40 8 0.013311293 -0.004836179 0.022633911 + 41 8 0.021145102 0.002757553 0.006972484 + 42 8 -0.005930567 -0.001703084 0.017085359 + 43 8 -0.005125084 0.011938829 0.000521174 + 44 8 -0.001736417 0.004635617 -0.014405578 + 45 8 0.019421841 -0.011482257 -0.026583304 + 46 8 -0.037728000 0.001996335 -0.006727152 + 47 8 0.013855500 0.029495391 0.008442795 + 48 8 -0.002036349 -0.016030322 -0.022408960 + 49 8 0.008576107 -0.010041450 -0.011680784 + 50 8 0.005949917 -0.014364843 0.005300858 + 51 8 -0.019040044 -0.005680905 0.000399233 + 52 8 0.018515775 -0.022689959 0.005644298 + 53 8 -0.020401726 0.016790454 -0.009590517 + 54 8 0.017010376 -0.022413664 -0.011830636 + 55 8 -219.661583310 1030.950018993 -50.252759378 + 56 1 -0.019161302 0.002543791 -0.006535484 + 57 1 0.004825066 0.029344215 0.050373353 + 58 1 0.027713931 0.052119464 0.015936551 + 59 1 -0.016183952 -0.004515681 -0.008672647 + 60 1 -0.009281694 -0.000412333 -0.013704808 + 61 1 0.005906321 -0.000811965 -0.005009318 + 62 1 -0.019727036 0.007811847 -0.008577373 + 63 1 -0.012392386 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-0.003380591 0.005284650 -0.000412138 + 109 1 0.003258891 0.018788264 -0.001128476 + 110 1 -0.002271039 0.005756407 -0.010940566 + 111 1 0.000906915 0.010439958 0.015534042 + 112 1 -0.001725948 -0.007154780 0.020701963 + 113 1 -0.002919542 -0.020343897 -0.007957587 + 114 1 0.026725941 0.000754367 0.038158859 + 115 1 0.002276905 -0.011176391 0.015755391 + 116 1 0.001010079 0.006382028 -0.003950779 + 117 1 -0.005411556 0.000106498 0.005686216 + 118 1 0.007669147 0.005733158 0.002187261 + 119 1 0.012025445 0.010563745 -0.019982289 + 120 1 -0.003819374 -0.005451351 0.003040935 + 121 16 -0.013589013 0.002053379 -0.003385546 + 122 16 0.030449205 -0.040450404 0.011955869 + 123 16 0.004808485 0.031666531 0.009101348 + 124 16 -0.285241072 0.093530972 0.029712405 + 125 16 219.870882556-1030.493229556 49.675652073 + 126 16 0.058669028 -0.526537829 0.491061869 + ------------------------------------------------------------------- + Cartesian Forces: Max 1030.950018993 RMS 76.752083007 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Tue May 4 23:06:16 2021, MaxMem= 100000000 cpu: 0.1 elap: 0.1 + (Enter /home/App/g16.b01/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + Eigenvalues --- -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00000 + Eigenvalues --- 0.00001 0.00001 0.00010 0.00014 0.00037 + Eigenvalues --- 0.00193 0.00536 0.00590 0.00627 0.00727 + Eigenvalues --- 0.00781 0.00885 0.00934 0.00965 0.00985 + Eigenvalues --- 0.01030 0.01077 0.01097 0.01130 0.01140 + Eigenvalues --- 0.01163 0.01170 0.01236 0.01263 0.01315 + Eigenvalues --- 0.01376 0.01379 0.02100 0.02536 0.03827 + Eigenvalues --- 0.04088 0.04090 0.04094 0.04256 0.04286 + Eigenvalues --- 0.04292 0.04309 0.04313 0.04335 0.04353 + Eigenvalues --- 0.04476 0.04662 0.04689 0.04812 0.04885 + Eigenvalues --- 0.04909 0.04938 0.04986 0.05016 0.05023 + Eigenvalues --- 0.05052 0.05065 0.05069 0.05109 0.05256 + Eigenvalues --- 0.05281 0.05296 0.05310 0.05313 0.05323 + Eigenvalues --- 0.05325 0.05389 0.05416 0.05422 0.05464 + Eigenvalues --- 0.05541 0.05548 0.05562 0.05604 0.05644 + Eigenvalues --- 0.05680 0.05723 0.05818 0.06556 0.06654 + Eigenvalues --- 0.06703 0.06733 0.06749 0.06781 0.06808 + Eigenvalues --- 0.06825 0.06855 0.06877 0.06893 0.06929 + Eigenvalues --- 0.07011 0.07085 0.07159 0.07193 0.07215 + Eigenvalues --- 0.07230 0.07350 0.07889 0.09175 0.09387 + Eigenvalues --- 0.09471 0.09530 0.09634 0.09712 0.09751 + Eigenvalues --- 0.09843 0.09931 0.10240 0.10327 0.10437 + Eigenvalues --- 0.10629 0.10782 0.10919 0.11039 0.11182 + Eigenvalues --- 0.11242 0.11319 0.11352 0.11425 0.11814 + Eigenvalues --- 0.12214 0.12505 0.12768 0.12802 0.12920 + Eigenvalues --- 0.13161 0.13198 0.13315 0.13350 0.13421 + Eigenvalues --- 0.13484 0.13591 0.13727 0.13833 0.13943 + Eigenvalues --- 0.14110 0.14141 0.14206 0.14237 0.14264 + Eigenvalues --- 0.14382 0.14487 0.14683 0.14766 0.14820 + Eigenvalues --- 0.14913 0.15323 0.15612 0.15726 0.16007 + Eigenvalues --- 0.16028 0.16434 0.16446 0.16832 0.16866 + Eigenvalues --- 0.16992 0.17045 0.17123 0.17159 0.17357 + Eigenvalues --- 0.17570 0.17636 0.17662 0.17701 0.17719 + Eigenvalues --- 0.17880 0.17917 0.18072 0.18478 0.18774 + Eigenvalues --- 0.19030 0.19539 0.19550 0.19561 0.19635 + Eigenvalues --- 0.19752 0.19966 0.20013 0.20114 0.20141 + Eigenvalues --- 0.20315 0.20394 0.20635 0.20810 0.26705 + Eigenvalues --- 0.27348 0.27537 0.28019 0.28186 0.28344 + Eigenvalues --- 0.28423 0.28479 0.28679 0.29544 0.30758 + Eigenvalues --- 0.35371 0.39076 0.39512 0.40057 0.40498 + Eigenvalues --- 0.40682 0.41489 0.41525 0.41708 0.42594 + Eigenvalues --- 0.42813 0.48376 0.56927 0.57166 0.57787 + Eigenvalues --- 0.58602 0.59653 0.60251 0.60350 0.60999 + Eigenvalues --- 0.61428 0.61649 0.61853 0.62069 0.70489 + Eigenvalues --- 0.73830 0.74761 0.75958 0.76130 0.76246 + Eigenvalues --- 0.76538 0.76793 0.77330 0.77819 0.77961 + Eigenvalues --- 0.78185 0.79261 0.79350 0.81692 0.82078 + Eigenvalues --- 0.82222 0.82702 0.83624 0.83638 0.83682 + Eigenvalues --- 0.86082 0.86280 0.86332 0.86998 0.87349 + Eigenvalues --- 0.87527 0.87631 0.87779 0.88170 0.89192 + Eigenvalues --- 0.89469 0.90502 0.91813 0.93179 0.93404 + Eigenvalues --- 0.94523 0.94959 0.95181 0.95317 0.96660 + Eigenvalues --- 0.97521 0.97676 0.98487 0.99077 0.99301 + Eigenvalues --- 0.99632 0.99688 0.99754 0.99891 1.00164 + Eigenvalues --- 1.00731 1.00862 1.02079 1.02925 1.03499 + Eigenvalues --- 1.03841 1.03937 1.05074 1.05164 1.05595 + Eigenvalues --- 1.05781 1.07134 1.07212 1.07435 1.07441 + Eigenvalues --- 1.07827 1.07866 1.07953 1.09912 1.10173 + Eigenvalues --- 1.10573 1.11100 1.12852 1.13575 1.14672 + Eigenvalues --- 1.15082 1.15221 1.16206 1.16308 1.17752 + Eigenvalues --- 1.19788 1.22690 1.23258 1.24848 1.25258 + Eigenvalues --- 1.26158 1.29301 1.68124 3.27748 8.85682 + Eigenvalues --- 34.66996 36.28132 + Eigenvalue 1 is -5.11D-15 should be greater than 0.000000 Eigenvector: + Z34 Y34 Z3 X34 X114 + 1 0.66043 -0.46336 0.21821 -0.15867 0.09893 + X115 X31 X54 X116 X32 + 1 0.09893 0.09893 0.09893 0.09893 0.09893 + Eigenvalue 2 is -2.44D-15 should be greater than 0.000000 Eigenvector: + Y34 Z3 X3 X34 Z54 + 1 0.38922 0.30566 -0.27367 -0.22830 -0.17516 + Z114 Z115 Z31 Z119 Z118 + 1 -0.17516 -0.17516 -0.17516 -0.17516 -0.17516 + Eigenvalue 3 is -1.67D-15 should be greater than 0.000000 Eigenvector: + Y58 Y59 Z107 Z106 Z27 + 1 0.16222 0.13623 0.12479 0.12479 0.12479 + Z49 Z105 Z50 Z26 Z104 + 1 0.12479 0.12479 0.12479 0.12479 0.12479 + Eigenvalue 4 is -1.67D-15 should be greater than 0.000000 Eigenvector: + Y34 X34 X3 Z61 Z36 + 1 0.18279 -0.18220 0.14280 0.11002 0.11002 + Z4 Z60 Z62 Z64 Z5 + 1 0.11002 0.11002 0.11002 0.11002 0.11002 + Eigenvalue 5 is -1.55D-15 should be greater than 0.000000 Eigenvector: + Y3 X3 Z3 X58 Y58 + 1 0.32916 0.13844 -0.13268 -0.13197 0.12697 + Z34 Y59 X126 X125 X124 + 1 0.12662 0.11562 0.10177 0.10177 0.10177 + Eigenvalue 6 is -1.44D-15 should be greater than 0.000000 Eigenvector: + X3 X34 Y114 Y117 Y31 + 1 0.21612 0.18306 -0.12988 -0.12988 -0.12988 + Y115 Y32 Y116 Y54 Y119 + 1 -0.12988 -0.12988 -0.12988 -0.12988 -0.12988 + Eigenvalue 7 is -1.11D-15 should be greater than 0.000000 Eigenvector: + Y74 Y75 Y72 Y73 Y11 + 1 0.15813 0.15813 0.15813 0.15813 0.15813 + Y10 Y39 Y40 Y12 Y76 + 1 0.15813 0.15813 0.15813 0.15813 0.15813 + Eigenvalue 8 is -1.11D-15 should be greater than 0.000000 Eigenvector: + X34 X121 X122 X123 X55 + 1 0.35187 -0.11154 -0.11154 -0.11154 -0.11154 + X124 X125 X126 Z85 Z84 + 1 -0.11154 -0.11154 -0.11154 0.10618 0.10618 + Eigenvalue 9 is -1.11D-15 should be greater than 0.000000 Eigenvector: + Y58 Y59 Y2 Y3 Z34 + 1 0.26627 0.23364 0.18969 -0.17034 -0.15974 + X34 X58 X126 X125 X124 + 1 0.13276 -0.12606 -0.11335 -0.11335 -0.11335 + Eigenvalue 10 is -9.99D-16 should be greater than 0.000000 Eigenvector: + X3 Y111 Y51 Y29 Y110 + 1 0.14856 0.12122 0.12122 0.12122 0.12122 + Y113 Y30 Y112 Y108 Y28 + 1 0.12122 0.12122 0.12122 0.12122 0.12122 + Eigenvalue 11 is -7.77D-16 should be greater than 0.000000 Eigenvector: + Y58 Y59 X59 X3 X1 + 1 0.17953 0.15470 0.14531 0.13389 0.12221 + Y2 X56 X57 Z56 X2 + 1 0.12126 0.10976 0.10935 -0.10197 0.10161 + Eigenvalue 12 is -7.77D-16 should be greater than 0.000000 Eigenvector: + X3 X34 Y58 Y34 Y56 + 1 0.41449 -0.18483 0.15126 0.13634 -0.13400 + Y59 X59 Z67 Z7 Z66 + 1 0.12158 0.11632 -0.09342 -0.09342 -0.09342 + Eigenvalue 13 is -5.55D-16 should be greater than 0.000000 Eigenvector: + X34 X64 X6 X65 X36 + 1 0.25601 -0.14960 -0.14960 -0.14960 -0.14960 + X35 X62 X61 X4 X5 + 1 -0.14960 -0.14960 -0.14960 -0.14960 -0.14960 + Eigenvalue 14 is -4.44D-16 should be greater than 0.000000 Eigenvector: + X34 X58 X3 X2 X57 + 1 0.21443 -0.20993 -0.18213 -0.18120 -0.17815 + X56 X1 X59 Z34 Z67 + 1 -0.17798 -0.17307 -0.16396 -0.08124 -0.08065 + Eigenvalue 15 is -3.33D-16 should be greater than 0.000000 Eigenvector: + X3 Y58 Y59 Y2 Y1 + 1 0.22796 -0.20056 -0.19676 -0.19163 -0.17409 + Y57 Y56 X34 X110 X109 + 1 -0.17165 -0.16401 -0.10592 -0.10350 -0.10350 + Eigenvalue 16 is -3.33D-16 should be greater than 0.000000 Eigenvector: + Y105 Y104 Y26 Y49 Y107 + 1 0.15486 0.15486 0.15486 0.15486 0.15486 + Y102 Y27 Y25 Y106 Y103 + 1 0.15486 0.15486 0.15486 0.15486 0.15486 + Eigenvalue 17 is -3.33D-16 should be greater than 0.000000 Eigenvector: + X3 Y56 Y34 Y57 Y1 + 1 0.46070 0.19493 0.18646 0.15999 0.14884 + Y41 Y82 Y80 Y83 Y81 + 1 -0.11738 -0.11738 -0.11738 -0.11738 -0.11738 + Eigenvalue 18 is -1.11D-16 should be greater than 0.000000 Eigenvector: + X58 Y58 Y59 Y56 Z56 + 1 0.16761 -0.16588 -0.13592 0.12202 0.11947 + X92 X94 X91 X45 X20 + 1 0.10196 0.10196 0.10196 0.10196 0.10196 + Eigenvalue 19 is -1.11D-16 should be greater than 0.000000 Eigenvector: + X3 Z56 Z57 Z58 Z1 + 1 0.21850 0.11916 0.11119 0.10663 0.10445 + Z85 Z16 Z44 Z84 Z88 + 1 0.09295 0.09295 0.09295 0.09295 0.09295 + Eigenvalue 20 is 0.00D+00 Eigenvector: + X3 Y58 Z71 Z70 Z37 + 1 0.19699 -0.15384 -0.13542 -0.13542 -0.13542 + Z9 Z69 Z8 Z68 Z38 + 1 -0.13542 -0.13542 -0.13542 -0.13542 -0.13542 + Eigenvalue 21 is 0.00D+00 Eigenvector: + Y56 Y57 Y1 Z59 X59 + 1 0.39316 0.29728 0.26667 -0.17013 -0.15205 + X1 X3 Y82 Y83 Y41 + 1 -0.10765 0.10190 0.09480 0.09480 0.09480 + Eigenvalue 22 is 2.22D-16 Eigenvector: + X34 Z59 Z2 Z1 Z58 + 1 0.20907 0.12861 0.12353 0.12043 0.11986 + Z57 X59 Z56 X1 X56 + 1 0.11868 0.11700 0.11661 0.11417 0.11265 + Eigenvalue 23 is 2.22D-16 Eigenvector: + Z59 Z2 Z1 Z58 Z57 + 1 0.19283 0.18626 0.18226 0.18153 0.18000 + Z56 Y34 Z101 Z47 Z99 + 1 0.17733 0.12059 0.09598 0.09598 0.09598 + Eigenvalue 24 is 4.44D-16 Eigenvector: + X3 Y58 Y59 Y65 Y64 + 1 0.14600 -0.14326 -0.12622 -0.11791 -0.11791 + Y36 Y6 Y35 Y4 Y60 + 1 -0.11791 -0.11791 -0.11791 -0.11791 -0.11791 + Eigenvalue 25 is 6.66D-16 Eigenvector: + X34 X83 X81 X41 X15 + 1 0.22601 -0.14057 -0.14057 -0.14057 -0.14057 + X78 X14 X82 X13 X42 + 1 -0.14057 -0.14057 -0.14057 -0.14057 -0.14057 + Eigenvalue 26 is 6.66D-16 Eigenvector: + X58 Y58 X72 X77 X40 + 1 0.15519 -0.11874 0.11753 0.11753 0.11753 + X10 X12 X73 X75 X76 + 1 0.11753 0.11753 0.11753 0.11753 0.11753 + Eigenvalue 27 is 6.66D-16 Eigenvector: + Z56 Y56 X86 X87 X84 + 1 0.13976 0.12912 0.12802 0.12802 0.12802 + X17 X85 X16 X43 X44 + 1 0.12802 0.12802 0.12802 0.12802 0.12802 + Eigenvalue 28 is 6.66D-16 Eigenvector: + Y44 Y89 Y88 Y84 Y18 + 1 0.12844 0.12844 0.12844 0.12844 0.12844 + Y16 Y85 Y43 Y17 Y87 + 1 0.12844 0.12844 0.12844 0.12844 0.12844 + Eigenvalue 29 is 8.88D-16 Eigenvector: + Y56 Y57 Y1 Z46 Z91 + 1 0.18855 0.16484 0.15728 0.11368 0.11368 + Z94 Z19 Z90 Z21 Z95 + 1 0.11368 0.11368 0.11368 0.11368 0.11368 + Eigenvalue 30 is 8.88D-16 Eigenvector: + X34 Z34 X91 X92 X19 + 1 0.29668 -0.15660 -0.14411 -0.14411 -0.14411 + X20 X46 X45 X94 X90 + 1 -0.14411 -0.14411 -0.14411 -0.14411 -0.14411 + Eigenvalue 31 is 1.11D-15 Eigenvector: + X34 Y34 Z34 Z121 Z122 + 1 0.40539 -0.16736 0.13908 0.13570 0.13570 + Z123 Z124 Z55 Z125 Z126 + 1 0.13570 0.13570 0.13570 0.13570 0.13570 + Eigenvalue 32 is 1.33D-15 Eigenvector: + X3 Y3 Y56 Y57 Y1 + 1 0.21565 -0.13893 -0.13491 -0.12908 -0.12722 + Y2 Y59 Z3 Y58 Y74 + 1 -0.11386 -0.10995 0.10968 -0.10705 0.09579 + Eigenvalue 33 is 1.33D-15 Eigenvector: + X3 Z59 Z2 Y3 Z1 + 1 0.17350 0.13404 0.12482 -0.11988 0.11920 + Z58 Z57 X58 Z56 X99 + 1 0.11817 0.11602 -0.11380 0.11227 0.10451 + Eigenvalue 34 is 1.55D-15 Eigenvector: + Z3 Y34 Y3 X34 Y121 + 1 0.55508 0.26775 -0.24302 0.22585 0.19732 + Y123 Y122 Y124 Y126 Y55 + 1 0.19732 0.19732 0.19732 0.19732 0.19732 + Eigenvalue 35 is 2.22D-15 Eigenvector: + Z3 Y34 Z116 Z53 Z117 + 1 0.38005 0.20113 0.14524 0.14524 0.14524 + Z32 Z33 Z118 Z119 Z31 + 1 0.14524 0.14524 0.14524 0.14524 0.14524 + Eigenvalue 36 is 2.89D-15 Eigenvector: + Y3 Z34 Y34 X34 X122 + 1 0.67845 0.30603 0.26678 0.18346 -0.11127 + X121 X123 X55 X124 X125 + 1 -0.11127 -0.11127 -0.11127 -0.11127 -0.11127 + Eigenvalue 37 is 1.59D-07 Eigenvector: + X79 Y80 X83 Z80 Z83 + 1 0.39504 0.31436 -0.31156 0.30050 -0.25804 + Y81 Y42 X13 Y14 X81 + 1 0.23383 -0.21220 0.17495 0.17259 -0.16929 + Eigenvalue 38 is 2.00D-07 Eigenvector: + X91 X95 Y93 Y92 X94 + 1 0.38228 -0.33383 -0.33009 -0.31766 -0.28892 + Y94 X90 Y46 Y20 X21 + 1 0.24923 0.24702 0.23904 -0.20755 -0.20556 + Eigenvalue 39 is 2.32D-07 Eigenvector: + X112 Z108 Z109 Z52 Z51 + 1 0.33102 -0.32827 -0.30330 -0.29627 0.29461 + Z110 X108 Z111 X111 Z28 + 1 0.28641 -0.28465 0.26651 -0.24684 -0.20803 + Eigenvalue 40 is 2.57D-07 Eigenvector: + Z103 Z107 Z106 Y104 Y102 + 1 0.39744 -0.38498 -0.33213 -0.31087 0.25877 + Z102 Z27 Y50 Z25 Y49 + 1 0.23729 -0.23559 0.20678 0.19758 -0.19442 + Eigenvalue 41 is 4.02D-07 Eigenvector: + Y119 Y116 X115 Y115 X117 + 1 0.40062 -0.37381 0.33589 -0.25708 -0.24932 + X54 X114 X53 X116 X31 + 1 0.22469 0.22468 -0.20732 -0.18873 0.17822 + Eigenvalue 42 is 4.55D-07 Eigenvector: + Y64 Z61 Y60 Z35 Y63 + 1 0.39482 -0.34685 -0.28327 0.26283 -0.25129 + Z63 X64 Z36 Y6 Y65 + 1 0.24434 0.22966 -0.20924 0.19960 0.18805 + Eigenvalue 43 is 5.07D-07 Eigenvector: + Z56 X57 Z59 X58 Z58 + 1 0.51888 -0.42309 -0.35894 0.35242 -0.27485 + Z1 Y56 X2 Y58 Z2 + 1 0.19066 -0.18730 0.17414 0.16541 -0.13489 + Eigenvalue 44 is 5.54D-07 Eigenvector: + Z97 X101 X99 X100 X98 + 1 0.35202 -0.33484 0.33228 -0.32243 0.29452 + Z101 X24 X23 X48 Z47 + 1 -0.27616 -0.21270 0.18885 -0.17928 -0.17244 + Eigenvalue 45 is 5.86D-07 Eigenvector: + Z67 Y66 Z71 Y68 Z69 + 1 0.44509 0.35292 -0.31932 -0.30394 -0.28334 + Y37 Z38 Z7 Z37 Y67 + 1 -0.24153 0.20730 0.18710 -0.17824 0.16112 + Eigenvalue 46 is 6.48D-07 Eigenvector: + Z85 X86 X89 Z89 X44 + 1 0.41350 0.40686 -0.29901 -0.29340 -0.22285 + Z43 Z84 X17 Z16 X87 + 1 -0.20548 0.19661 0.19389 0.19336 0.18608 + Eigenvalue 47 is 6.78D-07 Eigenvector: + Y70 X69 Y67 Y71 X67 + 1 0.40435 0.31899 -0.30581 0.30514 -0.25249 + Y66 Y9 X38 Y68 Y7 + 1 -0.23968 0.23897 -0.23785 -0.21518 -0.17521 + Eigenvalue 48 is 6.87D-07 Eigenvector: + Z91 Y90 Z93 Z45 Z46 + 1 0.44007 -0.32094 -0.29841 -0.24638 0.23980 + Z95 Y92 Y45 Z19 Z90 + 1 -0.22574 0.21946 0.20575 0.20572 0.20245 + Eigenvalue 49 is 7.54D-07 Eigenvector: + Z105 X104 X102 Z106 X49 + 1 0.40795 -0.37141 0.37033 -0.32783 -0.28142 + X50 Z103 Z50 X25 X26 + 1 0.25817 -0.20000 -0.19444 0.16105 -0.15892 + Eigenvalue 50 is 7.77D-07 Eigenvector: + Y77 Y74 Y76 X73 Y12 + 1 0.43210 -0.38649 0.27111 -0.25873 0.24393 + X75 Z73 Y75 Y40 Y11 + 1 0.24260 -0.22266 -0.21224 0.20023 -0.19398 + Eigenvalue 51 is 8.10D-07 Eigenvector: + Y118 Y114 X117 Y117 Z116 + 1 0.37630 -0.35832 0.26094 -0.24952 0.23070 + X116 Z54 Z115 X54 Y53 + 1 0.21699 -0.21398 -0.21246 -0.20080 0.20032 + Eigenvalue 52 is 8.80D-07 Eigenvector: + X113 X112 Y109 Y111 X110 + 1 0.34214 0.27724 0.27471 -0.27380 -0.26926 + Z113 X111 Y52 Z109 X30 + 1 0.26029 -0.24515 0.21690 -0.21055 0.20819 + Eigenvalue 53 is 1.12D-06 Eigenvector: + Z92 Z94 Z95 Z93 Z21 + 1 0.39837 -0.37116 -0.34506 0.28801 -0.24111 + X90 Z20 Y94 Z46 X94 + 1 -0.23804 0.22432 0.21007 -0.20559 0.18125 + Eigenvalue 54 is 1.29D-06 Eigenvector: + Y62 X61 X65 Y60 Y65 + 1 0.43153 0.41261 -0.30055 -0.28162 -0.25552 + X35 X63 Y63 Y36 Y5 + 1 -0.24200 -0.22418 0.21761 -0.20198 0.19013 + Eigenvalue 55 is 1.31D-06 Eigenvector: + Y82 Y78 Y79 Z81 Y83 + 1 0.39813 -0.39150 -0.38001 -0.28752 0.26510 + Y41 Y13 Z79 Y15 Z83 + 1 0.24995 -0.24428 0.22422 0.21484 -0.19481 + Eigenvalue 56 is 1.37D-06 Eigenvector: + Y99 Y100 X98 X96 Z96 + 1 0.36705 -0.32602 -0.28670 0.26836 0.26788 + X99 X48 X47 X97 Y97 + 1 -0.26331 0.25792 -0.24753 0.21432 -0.21044 + Eigenvalue 57 is 1.45D-06 Eigenvector: + Z113 Y108 Y112 Z110 Z109 + 1 0.37262 -0.36609 0.35162 -0.27600 -0.25058 + X113 Z112 Z30 X110 Z111 + 1 -0.23368 0.22592 0.20054 0.19889 -0.17580 + Eigenvalue 58 is 1.60D-06 Eigenvector: + X78 X82 Y80 Y81 Z81 + 1 0.35963 -0.34030 -0.33038 -0.25346 0.24418 + Z80 Z82 X81 Y42 Y83 + 1 0.24333 -0.21807 0.21136 0.20644 0.19689 + Eigenvalue 59 is 1.80D-06 Eigenvector: + Z88 Y86 Z87 Z84 Y89 + 1 0.41442 -0.38034 -0.34342 -0.27715 0.24003 + X86 Y44 Y87 Y17 Z18 + 1 0.23810 0.22269 -0.20424 -0.18896 0.17358 + Eigenvalue 60 is 1.82D-06 Eigenvector: + X106 X107 X103 Y105 X104 + 1 0.44128 0.36716 -0.31930 0.30851 -0.27675 + X27 X102 Y103 Y106 X25 + 1 0.27645 -0.25424 -0.22632 -0.18170 -0.17806 + Eigenvalue 61 is 2.02D-06 Eigenvector: + Z75 Y72 Z76 Y74 Y39 + 1 0.40635 0.36784 -0.33901 -0.23069 -0.22974 + Y76 Z73 Z40 X74 Z74 + 1 -0.22945 -0.20949 -0.18747 -0.17784 0.17757 + Eigenvalue 62 is 2.10D-06 Eigenvector: + Y101 Y98 X96 X100 Y97 + 1 0.39661 -0.34722 0.34601 -0.26071 -0.25937 + X97 Z96 X101 X47 X22 + 1 0.23408 -0.22370 -0.22363 -0.20184 0.18546 + Eigenvalue 63 is 2.35D-06 Eigenvector: + X64 Z62 Z65 X63 X60 + 1 0.39006 0.37109 -0.36049 -0.27832 -0.25993 + Y64 X6 X65 Y63 Z61 + 1 -0.23532 0.19837 0.19204 0.17261 0.15314 + Eigenvalue 64 is 2.43D-06 Eigenvector: + X118 X119 X114 Z119 X33 + 1 0.44785 0.32054 -0.31765 0.29049 0.25610 + Z115 X116 X115 X117 Z116 + 1 -0.24599 -0.23204 -0.22624 -0.22395 -0.20976 + Eigenvalue 65 is 2.96D-06 Eigenvector: + Z77 Z73 Z72 Z76 Y72 + 1 0.39068 -0.34230 -0.31279 0.27035 0.26845 + X74 Z12 Y76 X77 Z39 + 1 0.24050 0.23256 -0.21614 -0.20834 0.19481 + Eigenvalue 66 is 5.05D-06 Eigenvector: + X88 X84 Y85 Y89 Y87 + 1 0.42824 -0.41190 0.39232 -0.28260 -0.25618 + X43 X18 X85 X87 X16 + 1 0.24012 0.22117 -0.19625 -0.18687 -0.18562 + Eigenvalue 67 is 6.77D-06 Eigenvector: + Z70 Z69 Y68 Z68 Z9 + 1 0.44034 -0.34188 -0.28122 -0.24739 0.23667 + X66 X68 Y71 Z66 Z38 + 1 0.23436 -0.22894 0.22215 -0.20882 0.20803 + Quadratic step=7.216D+02 exceeds max=3.000D-01 adjusted using Lamda=-4.938D+03. + Angle between NR and scaled steps= 86.61 degrees. + Angle between quadratic step and forces= 0.04 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000001 0.000008 0.000006 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 24.88883 -0.01637 0.00000 -0.00000 -0.00000 24.88882 + Y1 5.69165 -0.03272 0.00000 -0.00001 -0.00001 5.69164 + Z1 9.74186 -0.09335 0.00000 -0.00002 -0.00002 9.74184 + X2 22.89139 0.02973 0.00000 0.00001 0.00001 22.89139 + Y2 5.72077 -0.03669 0.00000 -0.00001 -0.00001 5.72076 + Z2 7.98322 0.03377 0.00000 0.00000 0.00001 7.98323 + X3 21.42212 -1.83789 0.00000 -0.00037 -0.00037 21.42175 + Y3 1.64160 -9.16457 0.00000 -0.00185 -0.00184 1.63976 + Z3 11.82131 -10.43163 0.00000 -0.00210 -0.00210 11.81922 + X4 18.30941 -0.00040 0.00000 -0.00000 -0.00000 18.30940 + Y4 -6.24706 0.01195 0.00000 -0.00000 0.00000 -6.24706 + Z4 23.30599 -0.00484 0.00000 -0.00001 -0.00000 23.30599 + X5 20.63921 0.03293 0.00000 0.00001 0.00001 20.63922 + Y5 -4.52873 -0.00001 0.00000 -0.00000 -0.00000 -4.52873 + Z5 23.21491 0.00184 0.00000 -0.00000 -0.00000 23.21491 + X6 18.10732 -0.02557 0.00000 -0.00001 -0.00001 18.10731 + Y6 -3.60994 -0.00195 0.00000 -0.00000 -0.00000 -3.60995 + Z6 19.80433 -0.05275 0.00000 -0.00002 -0.00001 19.80432 + X7 26.67159 -0.01384 0.00000 -0.00000 -0.00000 26.67159 + Y7 -1.43827 -0.00625 0.00000 -0.00001 -0.00000 -1.43827 + Z7 4.72197 -0.00888 0.00000 -0.00001 -0.00000 4.72197 + X8 26.22335 0.00071 0.00000 0.00000 -0.00000 26.22335 + Y8 0.47463 -0.00317 0.00000 -0.00001 -0.00000 0.47463 + Z8 2.53648 -0.01211 0.00000 -0.00001 -0.00000 2.53648 + X9 22.39968 -0.01246 0.00000 -0.00000 -0.00000 22.39968 + Y9 -0.93258 -0.00042 0.00000 -0.00001 -0.00000 -0.93258 + Z9 4.08168 -0.02141 0.00000 -0.00001 -0.00001 4.08167 + X10 18.23297 -0.06057 0.00000 -0.00001 -0.00001 18.23295 + Y10 -3.36730 -0.00860 0.00000 -0.00001 -0.00000 -3.36731 + Z10 11.41198 0.00569 0.00000 -0.00000 0.00000 11.41198 + X11 18.38645 0.01672 0.00000 0.00000 0.00000 18.38645 + Y11 -5.41936 -0.01227 0.00000 -0.00001 -0.00000 -5.41936 + Z11 9.38092 -0.00005 0.00000 -0.00000 -0.00000 9.38092 + X12 22.36415 0.03666 0.00000 0.00001 0.00001 22.36416 + Y12 -4.46542 -0.00276 0.00000 -0.00001 -0.00000 -4.46542 + Z12 10.91217 -0.01782 0.00000 -0.00001 -0.00000 10.91216 + X13 31.30936 0.01336 0.00000 0.00000 0.00000 31.30936 + Y13 -0.05027 0.00683 0.00000 -0.00000 0.00000 -0.05027 + Z13 12.43028 0.01927 0.00000 -0.00000 0.00000 12.43028 + X14 29.38524 -0.03821 0.00000 -0.00001 -0.00001 29.38523 + Y14 -0.55558 -0.02684 0.00000 -0.00001 -0.00001 -0.55559 + Z14 10.44145 -0.01756 0.00000 -0.00001 -0.00000 10.44145 + X15 33.30756 0.01786 0.00000 0.00000 0.00000 33.30756 + Y15 -0.49568 0.00533 0.00000 -0.00000 0.00000 -0.49568 + Z15 8.62123 -0.06245 0.00000 -0.00002 -0.00001 8.62122 + X16 26.99417 0.01216 0.00000 0.00000 0.00000 26.99417 + Y16 11.87413 0.02191 0.00000 0.00000 0.00000 11.87414 + Z16 16.11267 0.00109 0.00000 -0.00001 -0.00000 16.11267 + X17 25.08139 -0.01481 0.00000 -0.00000 -0.00000 25.08139 + Y17 11.13566 -0.00874 0.00000 -0.00001 -0.00000 11.13566 + Z17 14.09753 -0.01502 0.00000 -0.00001 -0.00000 14.09752 + X18 25.09443 0.01730 0.00000 0.00000 0.00000 25.09443 + Y18 8.15419 -0.02025 0.00000 -0.00001 -0.00000 8.15418 + Z18 17.26448 0.02733 0.00000 0.00000 0.00000 17.26449 + X19 32.99840 0.02571 0.00000 0.00000 0.00001 32.99840 + Y19 6.82272 -0.01476 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5.7 seconds. + Elapsed time: 0 days 0 hours 0 minutes 34.5 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 13 Scr= 2 + Normal termination of Gaussian 16 at Tue May 4 23:06:17 2021. diff --git a/tests/test_gaussian_log.py b/tests/test_gaussian_log.py index 039c1d6c8..f492fb18c 100644 --- a/tests/test_gaussian_log.py +++ b/tests/test_gaussian_log.py @@ -28,6 +28,15 @@ def setUp (self) : self.atom_numbs = [1, 4] self.nframes = 1 self.atom_types = [0, 1, 1, 1, 1] + +class TestGaussianLoadLargeForceLog(unittest.TestCase, TestGaussianLog): + def setUp (self) : + self.system = dpdata.LabeledSystem('gaussian/largeforce.gaussianlog', + fmt = 'gaussian/log') + self.atom_names = ['C','H','O','S'] + self.atom_numbs = [33 , 65, 22, 6] + self.nframes = 1 + self.atom_types = [0] * 33 + [2] * 22 + [1] * 65 + [3] * 6 class TestGaussianLoadMD(unittest.TestCase, TestGaussianLog): def setUp (self) : From 19e08dfdb2a75cba7dbdec6a9702024a9cb2a18e Mon Sep 17 00:00:00 2001 From: Ericwang6 <63655850+Ericwang6@users.noreply.github.com> Date: Thu, 20 May 2021 12:01:53 +0800 Subject: [PATCH 28/30] Add support for AmberTools sqm/out and BondOrderSystem (#157) * add BondOrderSystem * add BondOrderSystem * add BondOrderSystem * add BondOrderSystem * add BondOrderSystem * Update BondOrderSystem * solve oveall dependency on rdkit * Add dpdata/rdkit package * Add information on functions * Spelling correction * Add bond order assignment * Add test cases for bond order assignment * Add support for AmberTools sqm/out * Add bond order assignment * Add support for AmberTools sqm/out * Creat __init__.py * Add rdkit & openbabel environment * Update README.md * Update test.yml * Remove non user-friendly warnings * Update dpdata/rdkit/sanitize.py Co-authored-by: Jinzhe Zeng * Use obabel python interface Co-authored-by: Jinzhe Zeng --- .github/workflows/test.yml | 16 +- README.md | 45 ++ dpdata/__init__.py | 12 + dpdata/amber/__init__.py | 1 + dpdata/amber/sqm.py | 54 ++ dpdata/bond_order_system.py | 199 ++++++ dpdata/deepmd/comp.py | 5 + dpdata/deepmd/raw.py | 6 + dpdata/pwmat/__init__.py | 1 + dpdata/rdkit/__init__.py | 0 dpdata/rdkit/sanitize.py | 572 ++++++++++++++++++ dpdata/rdkit/utils.py | 108 ++++ dpdata/siesta/__init__.py | 1 + dpdata/system.py | 11 +- setup.py | 3 +- tests/amber/sqm.out | 138 +++++ tests/bond_order/BOH4-.mol | 22 + tests/bond_order/C5H5-.mol | 25 + tests/bond_order/CH3CC-.mol | 16 + tests/bond_order/CH3NC.mol | 16 + tests/bond_order/CH3NH3+.mol | 20 + tests/bond_order/CH3NO2.mol | 18 + tests/bond_order/CH3OAsO3_2-.mol | 22 + tests/bond_order/CH3OH.mol | 16 + tests/bond_order/CH3OPO3_2-.mol | 22 + tests/bond_order/CH3PH3+.mol | 20 + tests/bond_order/CH3SH.mol | 16 + tests/bond_order/CH3SO3-.mol | 20 + tests/bond_order/CH3_2SO.mol | 24 + tests/bond_order/CH3_2SO2.mol | 26 + tests/bond_order/OCH3+.mol | 30 + tests/bond_order/arg.mol | 30 + tests/bond_order/formal_charge.mol | 111 ++++ tests/bond_order/gly.mol | 24 + tests/bond_order/methane.sdf | 60 ++ tests/bond_order/methane_ethane.sdf | 72 +++ tests/bond_order/oxpy.mol | 29 + .../obabel/1a4r_ligand_obabel.sdf | 107 ++++ .../obabel/1ai5_ligand_obabel.sdf | 60 ++ .../obabel/1f5l_ligand_obabel.sdf | 70 +++ .../obabel/1m1b_ligand_obabel.sdf | 45 ++ .../obabel/1mue_ligand_obabel.sdf | 121 ++++ .../obabel/1w4q_ligand_obabel.sdf | 84 +++ .../obabel/2e94_ligand_obabel.sdf | 113 ++++ .../obabel/4xaq_ligand_obabel.sdf | 69 +++ .../obabel/4xtw_ligand_obabel.sdf | 161 +++++ .../origin/1a4r_ligand.sdf | 107 ++++ .../origin/1ai5_ligand.sdf | 59 ++ .../origin/1f5l_ligand.sdf | 69 +++ .../origin/1m1b_ligand.sdf | 44 ++ .../origin/1mue_ligand.sdf | 121 ++++ .../origin/1w4q_ligand.sdf | 84 +++ .../origin/2e94_ligand.sdf | 113 ++++ .../origin/4xaq_ligand.sdf | 68 +++ .../origin/4xtw_ligand.sdf | 161 +++++ tests/context.py | 1 + tests/test_amber_sqm.py | 21 + tests/test_bond_order_system.py | 99 +++ 58 files changed, 3579 insertions(+), 9 deletions(-) create mode 100644 dpdata/amber/__init__.py create mode 100644 dpdata/amber/sqm.py create mode 100644 dpdata/bond_order_system.py create mode 100644 dpdata/pwmat/__init__.py create mode 100644 dpdata/rdkit/__init__.py create mode 100644 dpdata/rdkit/sanitize.py create mode 100644 dpdata/rdkit/utils.py create mode 100644 dpdata/siesta/__init__.py create mode 100644 tests/amber/sqm.out create mode 100644 tests/bond_order/BOH4-.mol create mode 100644 tests/bond_order/C5H5-.mol create mode 100644 tests/bond_order/CH3CC-.mol create mode 100644 tests/bond_order/CH3NC.mol create mode 100644 tests/bond_order/CH3NH3+.mol create mode 100644 tests/bond_order/CH3NO2.mol create mode 100644 tests/bond_order/CH3OAsO3_2-.mol create mode 100644 tests/bond_order/CH3OH.mol create mode 100644 tests/bond_order/CH3OPO3_2-.mol create mode 100644 tests/bond_order/CH3PH3+.mol create mode 100644 tests/bond_order/CH3SH.mol create mode 100644 tests/bond_order/CH3SO3-.mol create mode 100644 tests/bond_order/CH3_2SO.mol create mode 100644 tests/bond_order/CH3_2SO2.mol create mode 100644 tests/bond_order/OCH3+.mol create mode 100644 tests/bond_order/arg.mol create mode 100644 tests/bond_order/formal_charge.mol create mode 100644 tests/bond_order/gly.mol create mode 100644 tests/bond_order/methane.sdf create mode 100644 tests/bond_order/methane_ethane.sdf create mode 100644 tests/bond_order/oxpy.mol create mode 100644 tests/bond_order/refined-set-ligands/obabel/1a4r_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/1ai5_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/1f5l_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/1m1b_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/1mue_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/1w4q_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/2e94_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/4xaq_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/obabel/4xtw_ligand_obabel.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/1a4r_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/1ai5_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/1f5l_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/1m1b_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/1mue_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/1w4q_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/2e94_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/4xaq_ligand.sdf create mode 100644 tests/bond_order/refined-set-ligands/origin/4xtw_ligand.sdf create mode 100644 tests/test_amber_sqm.py create mode 100644 tests/test_bond_order_system.py diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml index 45c97af79..fa40e3e73 100644 --- a/.github/workflows/test.yml +++ b/.github/workflows/test.yml @@ -13,12 +13,18 @@ jobs: steps: - uses: actions/checkout@v2 + # set up conda - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v2 + uses: conda-incubator/setup-miniconda@v2 with: - python-version: ${{ matrix.python-version }} + auto-activate-base: true + activate-environment: "" + # install rdkit and openbabel + - name: Install rdkit + run: conda create -c conda-forge -n my-rdkit-env python=${{ matrix.python-version }} rdkit openbabel; - name: Install dependencies - run: pip install .[amber] coverage codecov + run: source $CONDA/bin/activate my-rdkit-env && pip install .[amber] coverage codecov - name: Test - run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report - - run: codecov + run: source $CONDA/bin/activate my-rdkit-env && cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report + - name: Run codecov + run: source $CONDA/bin/activate my-rdkit-env && codecov diff --git a/README.md b/README.md index fd1532990..66333f824 100644 --- a/README.md +++ b/README.md @@ -78,6 +78,7 @@ The `System` or `LabeledSystem` can be constructed from the following file forma | PWmat | movement | True | True | LabeledSystem | 'pwmat/movement' | | PWmat | OUT.MLMD | True | True | LabeledSystem | 'pwmat/out.mlmd' | | Amber | multi | True | True | LabeledSystem | 'amber/md' | +| Amber/sqm | sqm.out | False | False | System | 'sqm/out' | | Gromacs | gro | True | False | System | 'gromacs/gro' | @@ -206,4 +207,48 @@ s.replace('Hf', 'Zr', 8) s.to_vasp_poscar('POSCAR.P42nmc.replace') ``` +# BondOrderSystem +A new class `BondOrderSystem` which inherits from class `System` is introduced in dpdata. This new class contains information of chemical bonds and formal charges (stored in `BondOrderSystem.data['bonds']`, `BondOrderSystem.data['formal_charges']`). Now BondOrderSystem can only read from .mol/.sdf formats, because of its dependency on rdkit (which means rdkit must be installed if you want to use this function). Other formats, such as pdb, must be converted to .mol/.sdf format (maybe with software like open babel). +```python +import dpdata +system_1 = dpdata.BondOrderSystem("tests/bond_order/CH3OH.mol", fmt="mol") # read from .mol file +system_2 = dpdata.BondOrderSystem("tests/bond_order/methane.sdf", fmt="sdf") # read from .sdf file +``` +In sdf file, all molecules must be of the same topology (i.e. conformers of the same molecular configuration). +`BondOrderSystem` also supports initialize from a `rdkit.Chem.rdchem.Mol` object directly. +```python +from rdkit import Chem +from rdkit.Chem import AllChem +import dpdata + +mol = Chem.MolFromSmiles("CC") +mol = Chem.AddHs(mol) +AllChem.EmbedMultipleConfs(mol, 10) +system = dpdata.BondOrderSystem(rdkit_mol=mol) +``` + +## Bond Order Assignment +The `BondOrderSystem` implements a more robust sanitize procedure for rdkit Mol, as defined in `dpdata.rdkit.santizie.Sanitizer`. This class defines 3 level of sanitization process by: low, medium and high. (default is medium). ++ low: use `rdkit.Chem.SanitizeMol()` function to sanitize molecule. ++ medium: before using rdkit, the programm will first assign formal charge of each atom to avoid inappropriate valence exceptions. However, this mode requires the rightness of the bond order information in the given molecule. ++ high: the program will try to fix inappropriate bond orders in aromatic hetreocycles, phosphate, sulfate, carboxyl, nitro, nitrine, guanidine groups. If this procedure fails to sanitize the given molecule, the program will then try to call `obabel` to pre-process the mol and repeat the sanitization procedure. **That is to say, if you wan't to use this level of sanitization, please ensure `obabel` is installed in the environment.** +According to our test, our sanitization procedure can successfully read 4852 small molecules in the PDBBind-refined-set. It is necessary to point out that the in the molecule file (mol/sdf), the number of explicit hydrogens has to be correct. Thus, we recommend to use + `obabel xxx -O xxx -h` to pre-process the file. The reason why we do not implement this hydrogen-adding procedure in dpdata is that we can not ensure its correctness. + +```python +import dpdata + +for sdf_file in glob.glob("bond_order/refined-set-ligands/obabel/*sdf"): + syst = dpdata.BondOrderSystem(sdf_file, sanitize_level='high', verbose=False) +``` +## Formal Charge Assignment +BondOrderSystem implement a method to assign formal charge for each atom based on the 8-electron rule (see below). Note that it only supports common elements in bio-system: B,C,N,O,P,S,As +```python +import dpdata + +syst = dpdata.BondOrderSystem("tests/bond_order/CH3NH3+.mol", fmt='mol') +print(syst.get_formal_charges()) # return the formal charge on each atom +print(syst.get_charge()) # return the total charge of the system +``` +If a valence of 3 is detected on carbon, the formal charge will be assigned to -1. Because for most cases (in alkynyl anion, isonitrile, cyclopentadienyl anion), the formal charge on 3-valence carbon is -1, and this is also consisent with the 8-electron rule. diff --git a/dpdata/__init__.py b/dpdata/__init__.py index 3923f70e5..bd8fd8c02 100644 --- a/dpdata/__init__.py +++ b/dpdata/__init__.py @@ -9,3 +9,15 @@ from ._version import version as __version__ except ImportError: from .__about__ import __version__ + +# BondOrder System has dependency on rdkit +try: + import rdkit + USE_RDKIT = True +except ModuleNotFoundError: + USE_RDKIT = False + +if USE_RDKIT: + from .bond_order_system import BondOrderSystem + + diff --git a/dpdata/amber/__init__.py b/dpdata/amber/__init__.py new file mode 100644 index 000000000..8b1378917 --- /dev/null +++ b/dpdata/amber/__init__.py @@ -0,0 +1 @@ + diff --git a/dpdata/amber/sqm.py b/dpdata/amber/sqm.py new file mode 100644 index 000000000..6d5843126 --- /dev/null +++ b/dpdata/amber/sqm.py @@ -0,0 +1,54 @@ +import numpy as np + + +START = 0 +READ_CHARGE = 1 +READ_CHARGE_SUCCESS = 2 +READ_COORDS_START = 3 +READ_COORDS = 6 + +def parse_sqm_out(fname): + ''' + Read atom symbols, charges and coordinates from ambertools sqm.out file + ''' + atom_symbols = [] + coords = [] + charges = [] + with open(fname) as f: + flag = 0 + for line in f: + if line.startswith(" Atom Element Mulliken Charge"): + flag = READ_CHARGE + elif line.startswith(" Total Mulliken Charge"): + flag = READ_CHARGE_SUCCESS + elif line.startswith(" Final Structure"): + flag = READ_COORDS_START + elif flag == READ_CHARGE: + ls = line.strip().split() + atom_symbols.append(ls[-2]) + charges.append(float(ls[-1])) + elif READ_COORDS_START <= flag < READ_COORDS: + flag += 1 + elif flag == READ_COORDS: + ls = line.strip() + if not ls: + break + else: + symbol = line.strip().split()[-4] + coord = list(map(float, line.strip().split()[-3:])) + coords.append(coord) + return atom_symbols, charges, np.array(coords) + + +def to_system_data(fname): + data = {} + atom_symbols, charges, coords = parse_sqm_out(fname) + atom_names, data['atom_types'], atom_numbs = np.unique(atom_symbols, return_inverse=True, return_counts=True) + data['atom_names'] = list(atom_names) + data['atom_numbs'] = list(atom_numbs) + data['charges'] = np.array([charges]) + data['coords'] = np.array([coords]) + data['orig'] = np.array([0, 0, 0]) + data['cells'] = np.array([[[100., 0., 0.], [0., 100., 0.], [0., 0., 100.]]]) + data['nopbc'] = True + return data diff --git a/dpdata/bond_order_system.py b/dpdata/bond_order_system.py new file mode 100644 index 000000000..b590f1fcf --- /dev/null +++ b/dpdata/bond_order_system.py @@ -0,0 +1,199 @@ +#%% +# Bond Order System +from dpdata.system import Register, System, LabeledSystem, check_System +import rdkit.Chem +import dpdata.rdkit.utils +from dpdata.rdkit.sanitize import Sanitizer, SanitizeError +from copy import deepcopy +# import dpdata.rdkit.mol2 + +def check_BondOrderSystem(data): + check_System(data) + assert ('bonds' in data.keys()) + +class BondOrderSystem(System): + ''' + The system with chemical bond and formal charges information + + For example, a labeled methane system named `d_example` has one molecule (5 atoms, 4 bonds) and `n_frames` frames. The bond order and formal charge information can be accessed by + - `d_example['bonds']` : a numpy array of size 4 x 3, and + the first column represents the index of begin atom, + the second column represents the index of end atom, + the third columen represents the bond order: + 1 - single bond, 2 - double bond, 3 - triple bond, 1.5 - aromatic bond + - `d_example['formal_charges']` : a numpy array of size 5 x 1 + ''' + def __init__(self, + file_name = None, + fmt = 'auto', + type_map = None, + begin = 0, + step = 1, + data = None, + rdkit_mol = None, + sanitize_level = "medium", + raise_errors = True, + verbose = False, + **kwargs): + """ + Constructor + + Parameters + ---------- + file_name : str + The file to load the system + fmt : str + Format of the file, supported formats are + - ``auto`` : inferred from `file_name`'s extention + - ``mol`` : .mol file + - ``sdf`` : .sdf file + type_map : list of str + Needed by formats deepmd/raw and deepmd/npy. Maps atom type to name. The atom with type `ii` is mapped to `type_map[ii]`. + If not provided the atom names are assigned to `'Type_1'`, `'Type_2'`, `'Type_3'`... + begin : int + The beginning frame when loading MD trajectory. + step : int + The number of skipped frames when loading MD trajectory. + data : dict + System data dict. + rdkit_mol : rdkit.Chem.rdchem.Mol + If `file_name` is None, you must init with a rdkit Mol type. + sanitize_level : str + The level of sanitizer, 'low', 'medium' or 'high'. + raise_errors : bool + whether to raise an Exception if sanitization procedure fails. + verbose : bool + whether to print information in the sanitization procedure. + """ + + System.__init__(self) + self.sanitizer = Sanitizer(sanitize_level, raise_errors, verbose) + + if data: + mol = dpdata.rdkit.utils.system_data_to_mol(data) + self.from_rdkit_mol(mol) + if file_name: + self.from_fmt(file_name, + fmt, + type_map=type_map, + begin=begin, + step=step, + **kwargs) + elif rdkit_mol: + self.from_rdkit_mol(rdkit_mol) + else: + raise ValueError("Please specify a mol/sdf file or a rdkit Mol object") + + if type_map: + self.apply_type_map(type_map) + + register_from_funcs = Register() + register_to_funcs = System.register_to_funcs + Register() + + def __repr__(self): + return self.__str__() + + def __str__(self): + ''' + A brief summary of the system + ''' + ret = "Data Summary" + ret += "\nBondOrder System" + ret += "\n-------------------" + ret += f"\nFrame Numbers : {self.get_nframes()}" + ret += f"\nAtom Numbers : {self.get_natoms()}" + ret += f"\nBond Numbers : {self.get_nbonds()}" + ret += "\nElement List :" + ret += "\n-------------------" + ret += "\n"+" ".join(map(str,self.get_atom_names())) + ret += "\n"+" ".join(map(str,self.get_atom_numbs())) + return ret + + def get_nbonds(self): + ''' + Return the number of bonds + ''' + return len(self.data['bonds']) + + def get_charge(self): + ''' + Return the total formal charge of the moleclue + ''' + return sum(self.data['formal_charges']) + + def get_mol(self): + ''' + Return the rdkit.Mol object + ''' + return self.rdkit_mol + + def get_bond_order(self, begin_atom_idx, end_atom_idx): + ''' + Return the bond order between given atoms + ''' + return self.data['bond_dict'][f'{int(begin_atom_idx)}-{int(end_atom_idx)}'] + + def get_formal_charges(self): + ''' + Return the formal charges on each atom + ''' + return self.data['formal_charges'] + + def copy(self): + new_mol = deepcopy(self.rdkit_mol) + self.__class__(data=deepcopy(self.data), + rdkit_mol=new_mol) + + # def __add__(self, other): + # ''' + # magic method "+" operation + # ''' + # if isinstance(other, BondOrderSystem): + # if dpdata.rdkit.utils.check_same_molecule(self.rdkit_mol, other.rdkit_mol): + # self.__class__(self, data=other.data) + # else: + # raise RuntimeError("The two systems are not of the same topology.") + # else: + # raise RuntimeError(f"Unsupported data structure: {type(other)}") + + def from_rdkit_mol(self, rdkit_mol): + ''' + Initialize from a rdkit.Chem.rdchem.Mol object + ''' + rdkit_mol = self.sanitizer.sanitize(rdkit_mol) + self.data = dpdata.rdkit.utils.mol_to_system_data(rdkit_mol) + self.data['bond_dict'] = dict([(f'{int(bond[0])}-{int(bond[1])}', bond[2]) for bond in self.data['bonds']]) + self.rdkit_mol = rdkit_mol + + @register_from_funcs.register_funcs('mol') + def from_mol_file(self, file_name): + mol = rdkit.Chem.MolFromMolFile(file_name, sanitize=False, removeHs=False) + self.from_rdkit_mol(mol) + + @register_to_funcs.register_funcs("mol") + def to_mol_file(self, file_name, frame_idx=0): + assert (frame_idx < self.get_nframes()) + rdkit.Chem.MolToMolFile(self.rdkit_mol, file_name, confId=frame_idx) + + @register_from_funcs.register_funcs("sdf") + def from_sdf_file(self, file_name): + ''' + Note that it requires all molecules in .sdf file must be of the same topology + ''' + mols = [m for m in rdkit.Chem.SDMolSupplier(file_name, sanitize=False, removeHs=False)] + if len(mols) > 1: + mol = dpdata.rdkit.utils.combine_molecules(mols) + else: + mol = mols[0] + self.from_rdkit_mol(mol) + + @register_to_funcs.register_funcs("sdf") + def to_sdf_file(self, file_name, frame_idx=-1): + sdf_writer = rdkit.Chem.SDWriter(file_name) + if frame_idx == -1: + for ii in self.get_nframes(): + sdf_writer.write(self.rdkit_mol, confId=ii) + else: + assert (frame_idx < self.get_nframes()) + sdf_writer.write(self.rdkit_mol, confId=frame_idx) + sdf_writer.close() diff --git a/dpdata/deepmd/comp.py b/dpdata/deepmd/comp.py index f8a367f8e..1cd2b055a 100644 --- a/dpdata/deepmd/comp.py +++ b/dpdata/deepmd/comp.py @@ -71,6 +71,11 @@ def dump(folder, # dump raw np.savetxt(os.path.join(folder, 'type.raw'), data['atom_types'], fmt = '%d') np.savetxt(os.path.join(folder, 'type_map.raw'), data['atom_names'], fmt = '%s') + # BondOrder System + if "bonds" in data: + np.savetxt(os.path.join(folder, "bonds.raw"), data['bonds'], header="begin_atom, end_atom, bond_order") + if "formal_charges" in data: + np.savetxt(os.path.join(folder, "formal_charges.raw"), data['formal_charges']) # reshape frame properties and convert prec nframes = data['cells'].shape[0] cells = np.reshape(data['cells'], [nframes, 9]).astype(comp_prec) diff --git a/dpdata/deepmd/raw.py b/dpdata/deepmd/raw.py index c897f377c..ab3290f61 100644 --- a/dpdata/deepmd/raw.py +++ b/dpdata/deepmd/raw.py @@ -63,6 +63,12 @@ def dump (folder, data) : np.savetxt(os.path.join(folder, 'type_map.raw'), data['atom_names'], fmt = '%s') np.savetxt(os.path.join(folder, 'box.raw'), np.reshape(data['cells'], [nframes, 9])) np.savetxt(os.path.join(folder, 'coord.raw'), np.reshape(data['coords'], [nframes, -1])) + # BondOrder System + if "bonds" in data: + np.savetxt(os.path.join(folder, "bonds.raw"), data['bonds'], header="begin_atom, end_atom, bond_order") + if "formal_charges" in data: + np.savetxt(os.path.join(folder, "formal_charges.raw"), data['formal_charges']) + # Labeled System if 'energies' in data : np.savetxt(os.path.join(folder, 'energy.raw'), np.reshape(data['energies'], [nframes, 1])) if 'forces' in data : diff --git a/dpdata/pwmat/__init__.py b/dpdata/pwmat/__init__.py new file mode 100644 index 000000000..8b1378917 --- /dev/null +++ b/dpdata/pwmat/__init__.py @@ -0,0 +1 @@ + diff --git a/dpdata/rdkit/__init__.py b/dpdata/rdkit/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/dpdata/rdkit/sanitize.py b/dpdata/rdkit/sanitize.py new file mode 100644 index 000000000..7e40fa7b4 --- /dev/null +++ b/dpdata/rdkit/sanitize.py @@ -0,0 +1,572 @@ +from copy import deepcopy +from rdkit import Chem +from rdkit.Chem.rdchem import Atom, Bond, Mol, BondType +import os +import time +# openbabel +try: + from openbabel import openbabel + USE_OBABEL = True +except ModuleNotFoundError as e: + USE_OBABEL = False + +def get_explicit_valence(atom, verbose=False): + exp_val_calculated_from_bonds = int(sum([bond.GetBondTypeAsDouble() for bond in atom.GetBonds()])) + try: + exp_val = atom.GetExplicitValence() + if exp_val != exp_val_calculated_from_bonds: + if verbose: + print(f"Explicit valence given by GetExplicitValence() and sum of bond order are inconsistent on {atom.GetSymbol()}{atom.GetIdx()+1}, using sum of bond order.") + return exp_val_calculated_from_bonds + except: + return exp_val_calculated_from_bonds + +def regularize_formal_charges(mol, sanitize=True, verbose=False): + """ + Regularize formal charges of atoms + """ + assert isinstance(mol, Chem.rdchem.Mol) + for atom in mol.GetAtoms(): + assign_formal_charge_for_atom(atom, verbose) + if sanitize: + try: + Chem.SanitizeMol(mol) + return mol + except: + return None + else: + return mol + +def assign_formal_charge_for_atom(atom, verbose=False): + """ + assigen formal charge according to 8-electron rule for element B,C,N,O,S,P,As + """ + assert isinstance(atom, Chem.rdchem.Atom) + valence = get_explicit_valence(atom, verbose) + if atom.GetSymbol() == "B": + atom.SetFormalCharge(3 - valence) + elif atom.GetSymbol() == "C": + atom.SetFormalCharge(valence - 4) + if valence == 3: + print(f"Detect a valence of 3 on #C{atom.GetIdx()+1}, the formal charge of this atom will be assigned to -1") + elif valence > 4: + raise ValueError(f"#C{atom.GetIdx()+1} has a valence larger than 4") + elif atom.GetSymbol() == "N": + if valence > 4: + raise ValueError(f"#N{atom.GetIdx()+1} has a valence larger than 4") + else: + atom.SetFormalCharge(valence - 3) + elif atom.GetSymbol() == "O": + atom.SetFormalCharge(valence - 2) + elif atom.GetSymbol() == "S": + if valence == 1: + atom.SetFormalCharge(-1) + elif valence == 3: + atom.SetFormalCharge(1) + elif valence > 6: + raise ValueError(f"#S{atom.GetIdx()+1} has a valence larger than 6") + else: + atom.SetFormalCharge(0) + elif atom.GetSymbol() == "P" or atom.GetSymbol() == "As": + if valence == 5: + atom.SetFormalCharge(0) + elif valence > 5: + raise ValueError(f"#{atom.GetSymbol()}{atom.GetIdx()+1} has a valence larger than 5") + else: + atom.SetFormalCharge(valence - 3) + +# print bond and atom information (for debugger) +def print_bonds(mol): + for bond in mol.GetBonds(): + begin_atom = bond.GetBeginAtom() + end_atom = bond.GetEndAtom() + print(f'{begin_atom.GetSymbol()}{begin_atom.GetIdx()+1} {end_atom.GetSymbol()}{end_atom.GetIdx()+1} {bond.GetBondType()}') + +def print_atoms(mol): + for atom in mol.GetAtoms(): + print(f'{atom.GetSymbol()}{atom.GetIdx()+1} {atom.GetFormalCharge()} {get_explicit_valence(atom)}') + + +def is_terminal_oxygen(O_atom): + if len(O_atom.GetNeighbors()) == 1: + return True + else: + return False + +def get_terminal_oxygens(atom): + terminal_oxygens = [] + for nei in atom.GetNeighbors(): + if nei.GetSymbol() == "O" or nei.GetSymbol() == "S": + if is_terminal_oxygen(nei): + terminal_oxygens.append(nei) + return terminal_oxygens + +def sanitize_phosphate_Patom(P_atom, verbose=True): + if P_atom.GetSymbol() == "P": + terminal_oxygens = get_terminal_oxygens(P_atom) + mol = P_atom.GetOwningMol() + if len(terminal_oxygens) > 1: + if verbose: + print("Phospate group detected, sanitizing it...") + # set one P=O and two P-O + bond1 = mol.GetBondBetweenAtoms(P_atom.GetIdx(), terminal_oxygens[0].GetIdx()) + bond1.SetBondType(Chem.rdchem.BondType.DOUBLE) + for ii in range(1, len(terminal_oxygens)): + bond = mol.GetBondBetweenAtoms(P_atom.GetIdx(), terminal_oxygens[ii].GetIdx()) + bond.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[ii].SetFormalCharge(-1) + +def sanitize_phosphate(mol): + for atom in mol.GetAtoms(): + sanitize_phosphate_Patom(atom) + return mol + +def sanitize_sulfate_Satom(S_atom, verbose=True): + if S_atom.GetSymbol() == "S": + terminal_oxygens = get_terminal_oxygens(S_atom) + mol = S_atom.GetOwningMol() + if len(terminal_oxygens) == 3: + if verbose: + print("Sulfate group detected, sanitizing it...") + # set one S-O and two S=O + bond1 = mol.GetBondBetweenAtoms(S_atom.GetIdx(), terminal_oxygens[0].GetIdx()) + bond1.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[0].SetFormalCharge(-1) + for ii in range(1, len(terminal_oxygens)): + bond = mol.GetBondBetweenAtoms(S_atom.GetIdx(), terminal_oxygens[ii].GetIdx()) + bond.SetBondType(Chem.rdchem.BondType.DOUBLE) + +def sanitize_sulfate(mol): + for atom in mol.GetAtoms(): + sanitize_sulfate_Satom(atom) + return mol + +def sanitize_carboxyl_Catom(C_atom, verbose=True): + if C_atom.GetSymbol() == "C": + terminal_oxygens = get_terminal_oxygens(C_atom) + mol = C_atom.GetOwningMol() + if len(terminal_oxygens) == 2: + if verbose: + print("Carbonxyl group detected, sanitizing it...") + # set one C-O and one C=O + bond1 = mol.GetBondBetweenAtoms(C_atom.GetIdx(), terminal_oxygens[0].GetIdx()) + bond1.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[0].SetFormalCharge(-1) + + bond2 = mol.GetBondBetweenAtoms(C_atom.GetIdx(), terminal_oxygens[1].GetIdx()) + bond2.SetBondType(Chem.rdchem.BondType.DOUBLE) + terminal_oxygens[1].SetFormalCharge(0) + +def sanitize_carboxyl(mol): + for atom in mol.GetAtoms(): + sanitize_carboxyl_Catom(atom) + return mol + +def sanitize_nitro_Natom(N_atom, verbose=True): + if N_atom.GetSymbol() == "N": + terminal_oxygens = get_terminal_oxygens(N_atom) + mol = N_atom.GetOwningMol() + if len(terminal_oxygens) == 2: + if verbose: + print("Nitro group detected, sanitizing it...") + # set one N-O and one N=O + bond1 = mol.GetBondBetweenAtoms(N_atom.GetIdx(), terminal_oxygens[0].GetIdx()) + bond1.SetBondType(Chem.rdchem.BondType.SINGLE) + terminal_oxygens[0].SetFormalCharge(-1) + + bond2 = mol.GetBondBetweenAtoms(N_atom.GetIdx(), terminal_oxygens[1].GetIdx()) + bond2.SetBondType(Chem.rdchem.BondType.DOUBLE) + terminal_oxygens[1].SetFormalCharge(0) + +def sanitize_nitro(mol): + for atom in mol.GetAtoms(): + sanitize_nitro_Natom(atom) + return mol + +def is_terminal_nitrogen(N_atom): + if N_atom.GetSymbol() == 'N' and len(N_atom.GetNeighbors()) == 1: + return True + else: + return False + +def sanitize_nitrine_Natom(atom, verbose=True): + if atom.GetSymbol() == "N" and len(atom.GetNeighbors()) == 2: + mol = atom.GetOwningMol() + nei1, nei2 = atom.GetNeighbors()[0], atom.GetNeighbors()[1] + if nei1.GetSymbol() == "N" and nei2.GetSymbol() == "N": + if is_terminal_nitrogen(nei1): + N_terminal = nei1 + N_non_terminal = nei2 + elif is_terminal_nitrogen(nei2): + N_terminal = nei2 + N_non_terminal = nei1 + else: + N_terminal = None + N_non_terminal = None + if (N_terminal is not None) and (N_non_terminal is not None): + # set X-N=[N+]=[N-] + if verbose: + print("Detecting nitrine group, fixing it...") + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), N_terminal.GetIdx()) + bond.SetBondType(Chem.rdchem.BondType.DOUBLE) + N_terminal.SetFormalCharge(-1) + + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), N_non_terminal.GetIdx()) + bond.SetBondType(Chem.rdchem.BondType.DOUBLE) + atom.SetFormalCharge(1) + +def contain_hetero_aromatic(mol): + flag = False + for atom in mol.GetAtoms(): + if atom.GetSymbol() != "C" and atom.GetIsAromatic(): + flag = True + break + return flag + +# for carbon with explicit valence > 4 +def regularize_carbon_bond_order(atom, verbose=True): + if atom.GetSymbol() == "C" and get_explicit_valence(atom) > 4: + if verbose: + print("Detecting carbon with explicit valence > 4, fixing it...") + mol = atom.GetOwningMol() + double_bond_idx = -1 + for nei in atom.GetNeighbors(): + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), nei.GetIdx()) + if bond.GetBondTypeAsDouble() == 2: + double_bond_idx = bond.GetIdx() + break + if double_bond_idx != -1: + for bond in atom.GetBonds(): + if bond.GetIdx() != double_bond_idx: + bond.SetBondType(Chem.rdchem.BondType.SINGLE) + +# for nitrogen with explicit valence > 4 +def regularize_nitrogen_bond_order(atom, verbose=True): + mol = atom.GetOwningMol() + if atom.GetSymbol() == "N" and get_explicit_valence(atom) > 4: + O_atoms = get_terminal_oxygens(atom) + for O_atom in O_atoms: + bond = mol.GetBondBetweenAtoms(atom.GetIdx(), O_atom.GetIdx()) + if bond.GetBondTypeAsDouble() == 2: + bond.SetBondType(Chem.rdchem.BondType.SINGLE) + O_atom.SetFormalCharge(-1) + + +def sanitize_mol(mol, verbose=False): + for atom in mol.GetAtoms(): + sanitize_carboxyl_Catom(atom, verbose) + sanitize_phosphate_Patom(atom, verbose) + sanitize_sulfate_Satom(atom, verbose) + sanitize_nitro_Natom(atom, verbose) + sanitize_nitrine_Natom(atom, verbose) + regularize_carbon_bond_order(atom, verbose) + regularize_nitrogen_bond_order(atom, verbose) + return mol + + +# copy from FEprep +def mol_edit_log(mol, i, j): + if not mol.HasProp("edit"): + mol.SetProp("edit", "%d_%d" % (i, j)) + else: + edited = mol.GetProp("edit") + mol.SetProp("edit", edited + ",%d_%d" % (i, j)) + +def kekulize_aromatic_heterocycles(mol_in, assign_formal_charge=True, sanitize=True): + mol = Chem.RWMol(mol_in) + rings = Chem.rdmolops.GetSymmSSSR(mol) + rings = [list(i) for i in list(rings)] + rings.sort(key=lambda r: len(r)) + + def search_and_assign_ring(mol, ring, hetero, start, forward=True, start_switch=True): + j = start + switch = start_switch + lring = len(ring) + delta = 1 if forward else -1 + n_edit = 0 + n_double = 0 + while not ((j in hetero) & (not switch)): + btype = BondType.SINGLE if switch else BondType.DOUBLE + bond = mol.GetBondBetweenAtoms(ring[j], ring[(j + delta) % lring]) + if bond.GetBondType() == BondType.AROMATIC: + bond.SetBondType(btype) + mol_edit_log(mol, ring[j], ring[(j + delta) % lring]) + # print(ring[j], ring[(j + delta) % lring], bond.GetBondType()) + if btype == BondType.DOUBLE: + n_double += 1 + n_edit += 1 + else: + break + j = (j + delta) % lring + switch = not switch + return n_edit, n_double + + def print_bondtypes(mol, rings): + for ring in rings: + lring = len(ring) + btype = [] + for i in range(lring): + btype.append(mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]).GetBondType()) + atoms = [mol.GetAtomWithIdx(i).GetSymbol() for i in ring] + print(ring) + print(atoms) + print(btype) + + def hetero_priority(idx, mol): + atom = mol.GetAtomWithIdx(idx) + sym = atom.GetSymbol() + valence = len(atom.GetBonds()) + + if (sym in ['O', 'S']) & (valence == 2): + return 0 + elif (sym in ['N', 'P', 'As', 'B']): + if valence == 3: + return 1 + elif valence == 2: + return 2 + + # save carbon/hetero aromatic rings + CAr = [] + HAr = [] + for ring in rings: + lring = len(ring) + bAllAr = True + bAllC = True + for i in range(lring): + atom = mol.GetAtomWithIdx(ring[i]) + if atom.GetSymbol() != 'C': + bAllC = False + + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]) + if bond.GetBondType() != BondType.AROMATIC: + bAllAr = False + if bAllAr and bAllC: + CAr.append(ring) + elif bAllAr and not bAllC: + HAr.append(ring) + + if len(HAr) == 0: + # no hetrerocycles + return mol_in + else: + # edit heterocycles + for ring in HAr: + lring = len(ring) + cring = len(CAr) + hetero = [] + hasDouble = [] + fuseCAr = [] + fuseDouble = [] + for i in range(lring): + fuseCAr.append(-1) + for j in range(cring): + if ring[i] in CAr[j]: + fuseCAr[i] = j + break + if i > 1: + if (fuseCAr[i] == fuseCAr[i-1]) & (fuseCAr[i] >= 0): + fuseDouble.append(i) + atom = mol.GetAtomWithIdx(ring[i]) + if atom.GetSymbol() != 'C': + hetero.append(i) + atom_bonds = atom.GetBonds() + btype = [bond.GetBondType() for bond in atom_bonds] + # print(btype) + if BondType.DOUBLE in btype: + hasDouble.append(i) + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]) + + if (fuseCAr[0] == fuseCAr[lring-1]) & (fuseCAr[0] >= 0): + fuseDouble.append(0) + + if (len(hetero) > 0) | (len(hasDouble) > 0): + n_targetDouble = lring // 2 + n_targetEdit = lring + hetero_prior = {i: hetero_priority(ring[i], mol) for i in hetero} + hetero.sort(key=lambda i: hetero_prior[i]) + for i in hasDouble: + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=True) + d2, e2 = search_and_assign_ring(mol, ring, hetero, i, forward=False) + n_targetDouble -= (d1 + d2 + 1) + n_targetEdit -= (e1 + e2) + for i in fuseDouble: + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i - 1) % lring]) + if bond.GetBondType() == BondType.AROMATIC: + bond.SetBondType(BondType.DOUBLE) + mol_edit_log(mol, ring[i], ring[(i - 1) % lring]) + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=True) + d2, e2 = search_and_assign_ring(mol, ring, hetero, (i - 1) % lring, forward=False) + n_targetDouble -= (d1 + d2 + 1) + n_targetEdit -= (e1 + e2 + 1) + for i in hetero: + atom = mol.GetAtomWithIdx(ring[i]) + if (hetero_prior[i] == 2) | (n_targetDouble * 2 >= n_targetEdit): + forward_btype = mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]).GetBondType() + backward_btype = mol.GetBondBetweenAtoms(ring[i], ring[(i - 1) % lring]).GetBondType() + if forward_btype != BondType.AROMATIC: + switch = forward_btype == BondType.DOUBLE + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=False, start_switch=switch) + d2 = e2 = 0 + elif backward_btype != BondType.AROMATIC: + switch = backward_btype == BondType.DOUBLE + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=True, start_switch=switch) + d2 = e2 = 0 + else: + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=True, start_switch=True) + d2, e2 = search_and_assign_ring(mol, ring, hetero, i, forward=False, start_switch=False) + n_targetDouble -= (d1 + d2) + n_targetEdit -= (e1 + e2) + else: + d1, e1 = search_and_assign_ring(mol, ring, hetero, i, forward=True, start_switch=True) + d2, e2 = search_and_assign_ring(mol, ring, hetero, i, forward=False, start_switch=True) + n_targetDouble -= (d1 + d2) + n_targetEdit -= (e1 + e2) + + for ring in CAr: + lring = len(ring) + for i in range(lring): + bond = mol.GetBondBetweenAtoms(ring[i], ring[(i + 1) % lring]) + bond.SetBondType(BondType.AROMATIC) + print("Manual kekulization for aromatic heterocycles:") + print_bondtypes(mol, rings) + + atoms = mol.GetAtoms() + for i in range(len(atoms)): + mol.ReplaceAtom(i, Chem.Atom(atoms[i].GetSymbol())) + mol_edited = mol.GetMol() + # charge assignment + if assign_formal_charge: + mol_edited = regularize_formal_charges(mol_edited, sanitize=False) + if not sanitize: + return mol_edited + else: + try: + Chem.SanitizeMol(mol_edited) + return mol_edited + except Exception as e: + raise RuntimeError(f"Manual kekulization for aromatic heterocycles failed, below are errors:\n\t {e}") + +def convert_by_obabel(mol, cache_dir=os.path.join(os.getcwd(), '.cache'), obabel_path="obabel"): + if not os.path.exists(cache_dir): + os.mkdir(cache_dir) + if mol.HasProp("_Name"): + name = mol.GetProp("_Name") + else: + name = f"mol{int(time.time())}" + mol_file_in = os.path.join(cache_dir, f'{name}.mol') + mol_file_out = os.path.join(cache_dir, f'{name}_obabel.mol') + Chem.MolToMolFile(mol, mol_file_in, kekulize=False) + obConversion = openbabel.OBConversion() + obConversion.SetInAndOutFormats("mol", "mol") + mol = openbabel.OBMol() + obConversion.ReadFile(mol, mol_file_in) + obConversion.WriteFile(mol, mol_file_out) + mol_obabel = Chem.MolFromMolFile(mol_file_out, removeHs=False, sanitize=False) + return mol_obabel + +def super_sanitize_mol(mol, name=None, verbose=True): + if name is None: + if mol.HasProp("_Name"): + name = mol.GetProp("_Name") + else: + name = "mol" + try: + if verbose: + print("=====Stage 1: use Hermite procedure=====") + # use our procedure + mol = sanitize_mol(mol, verbose) + mol = regularize_formal_charges(mol, sanitize=False) + mol_copy = deepcopy(mol) + Chem.SanitizeMol(mol_copy) + if verbose: + print(name, "Success.") + return mol_copy + except Exception as e: + try: + if verbose: + print("Hermite procedure failed, maybe due to unsupported representation of hetero aromatic rings, re-try with obabel") + print("=====Stage 2: re-try with obabel=====") + mol = convert_by_obabel(mol) + mol = sanitize_mol(mol, verbose) + mol = kekulize_aromatic_heterocycles(mol, assign_formal_charge=False, sanitize=False) # aromatic heterocycles + mol = regularize_formal_charges(mol, sanitize=False) + mol_copy = deepcopy(mol) + Chem.SanitizeMol(mol_copy) + if verbose: + print(name, "Success.") + return mol_copy + except Exception as e: + if verbose: + print(e) + print(name, "Failed!") + return None + +class Sanitizer(object): + def __init__(self, level='medium', raise_errors=True, verbose=False): + ''' + Set up sanitizer. + -------- + Parameters: + level : 'low', 'medium' or 'high'. + `low` - use rdkit.Chem.SanitizeMol() to sanitize + `medium` - before using rdkit, assign formal charges of each atom first, which requires + the rightness of bond order information + `high` - try to regularize bond order of nitro, phosphate, sulfate, nitrine, guanidine, + pyridine-oxide function groups and aromatic heterocycles. If failed, the program + will call obabel to pre-process the mol object and re-try the procedure. + ''' + self._check_level(level) + self.level = level + self.raise_errors = raise_errors + self.verbose = verbose + + def _check_level(self, level): + if level not in ['low', 'medium', 'high']: + raise ValueError(f"Invalid level '{level}', please set to 'low', 'medium' or 'high'") + else: + if level == 'high' and not USE_OBABEL: + raise ModuleNotFoundError("obabel not installed, high level sanitizer cannot work") + + def _handle_exception(self, error_info): + if self.raise_errors: + raise SanitizeError(error_info) + elif self.verbose: + print(error_info) + + def sanitize(self, mol): + ''' + Sanitize mol according to `self.level`. If failed, return None. + ''' + if self.level == "low": + try: + Chem.SanitizeMol(mol) + return mol + except Exception as e: + error_info = f"Sanitization Failed, please use more strict sanitizer by setting 'level' to 'medium' or 'high'. The error occurs:\n\t{e}" + self._handle_exception(error_info) + return None + elif self.level == "medium": + try: + mol = regularize_formal_charges(mol, sanitize=False) + Chem.SanitizeMol(mol) + return mol + except Exception as e: + error_info = f"Sanitization Failed, please use more strict sanitizer by setting 'level' to 'high'. The error occurs:\n\t{e}" + self._handle_exception(error_info) + return None + elif self.level == "high": + mol = super_sanitize_mol(mol, verbose=self.verbose) + error_info = "Sanitization Failed. Please check your molecule file." + if mol is None: + self._handle_exception(error_info) + return mol + +class SanitizeError(Exception): + def __init__(self, content="Sanitization Failed."): + self.content = content + + def __str__(self): + return self.content + + def __repr__(self): + return self.__str__() diff --git a/dpdata/rdkit/utils.py b/dpdata/rdkit/utils.py new file mode 100644 index 000000000..a8a52be86 --- /dev/null +++ b/dpdata/rdkit/utils.py @@ -0,0 +1,108 @@ +from rdkit import Chem +from rdkit.Chem import AllChem +import numpy as np + +def mol_to_system_data(mol): + if not isinstance(mol, Chem.rdchem.Mol): + raise TypeError(f"rdkit.Chem.Mol required, not {type(mol)}") + + num_confs = mol.GetNumConformers() + if num_confs: + atom_symbols = [at.GetSymbol() for at in mol.GetAtoms()] + atom_names, atom_types, atom_numbs = np.unique(atom_symbols, return_inverse=True, return_counts=True) + coords = np.array([conf.GetPositions() for conf in mol.GetConformers()]) + bonds = np.array([[bond.GetBeginAtomIdx(), + bond.GetEndAtomIdx(), + bond.GetBondTypeAsDouble()] for bond in mol.GetBonds()]) + formal_charges = np.array([at.GetFormalCharge() for at in mol.GetAtoms()], dtype=np.int32) + data = {} + data['atom_numbs'] = list(atom_numbs) + data['atom_names'] = list(atom_names) + data['atom_types'] = atom_types + data['cells'] = np.array([[[100., 0., 0.], + [0., 100., 0.], + [0., 0., 100.]] for _ in range(num_confs)]) + data['coords'] = coords + data['bonds'] = bonds + data['formal_charges'] = formal_charges + data['orig'] = np.array([0., 0., 0.]) + # other properties + if mol.HasProp("_Name"): + data['_name'] = mol.GetProp('_Name') + return data + else: + raise ValueError("The moleclue does not contain 3-D conformers") + +def system_data_to_mol(data): + mol_ed = Chem.RWMol() + atom_symbols = [data['atom_names'][i] for i in data['atom_types']] + # add atoms + for atom_type in data['atom_types']: + symbol = data['atom_names'][atom_type] + atom = Chem.Atom(symbol) + mol_ed.AddAtom(atom) + # add bonds + for bond_info in data['bonds']: + if bond_info[2] == 1: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.SINGLE) + elif bond_info[2] == 2: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.DOUBLE) + elif bond_info[2] == 3: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.TRIPLE) + elif bond_info[2] == 1.5: + mol_ed.AddBond(int(bond_info[0]), int(bond_info[1]), Chem.BondType.AROMATIC) + # set conformers + for frame_idx in range(data['coords'].shape[0]): + conf = Chem.rdchem.Conformer(len(data['atom_types'])) + for atom_idx in range(len(data['atom_types'])): + conf.SetAtomPosition(atom_idx, data['coords'][frame_idx][atom_idx]) + mol_ed.AddConformer(conf, assignId=True) + mol = mol_ed.GetMol() + # set formal charges + for idx, atom in enumerate(mol.GetAtoms()): + atom.SetFormalCharge(data['formal_charges'][idx]) + # set mol name + if '_name' in list(data.keys()): + mol.SetProp("_Name", data['_name']) + # sanitize + Chem.SanitizeMol(mol_ed) + return mol + + +def check_same_atom(atom_1, atom_2): + if atom_1.GetIdx() != atom_2.GetIdx(): + return False + elif atom_1.GetSymbol() != atom_2.GetSymbol(): + return False + else: + return True + +def check_same_molecule(mol_1, mol_2): + flag = True + for bond_1, bond_2 in zip(mol_1.GetBonds(), mol_2.GetBonds()): + begin_atom_1, end_atom_1 = bond_1.GetBeginAtom(), bond_1.GetEndAtom() + begin_atom_2, end_atom_2 = bond_2.GetBeginAtom(), bond_2.GetEndAtom() + if not check_same_atom(begin_atom_1, begin_atom_2): + flag = False + break + elif not check_same_atom(end_atom_1, end_atom_2): + flag = False + break + return flag + +def check_molecule_list(mols): + flag = True + for mol in mols[1:]: + if not check_same_molecule(mol, mols[0]): + flag = False + break + return flag + +def combine_molecules(mols): + if check_molecule_list(mols): + for mol in mols[1:]: + for conf in mol.GetConformers(): + mols[0].AddConformer(conf, assignId=True) + return mols[0] + else: + raise ValueError("molecules are not of the same topology.") \ No newline at end of file diff --git a/dpdata/siesta/__init__.py b/dpdata/siesta/__init__.py new file mode 100644 index 000000000..8b1378917 --- /dev/null +++ b/dpdata/siesta/__init__.py @@ -0,0 +1 @@ + diff --git a/dpdata/system.py b/dpdata/system.py index 298f4e8fd..1bd509d67 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -17,6 +17,7 @@ import dpdata.md.pbc import dpdata.gaussian.log import dpdata.amber.md +import dpdata.amber.sqm import dpdata.cp2k.output from dpdata.cp2k.output import Cp2kSystems import dpdata.pwmat.movement @@ -696,6 +697,13 @@ def to_deepmd_raw(self, folder) : Dump the system in deepmd raw format to `folder` """ dpdata.deepmd.raw.dump(folder, self.data) + + @register_from_funcs.register_funcs('sqm/out') + def from_sqm_out(self, fname): + ''' + Read from ambertools sqm.out + ''' + self.data = dpdata.amber.sqm.to_system_data(fname) @register_from_funcs.register_funcs('siesta/output') def from_siesta_output(self, fname): @@ -1849,7 +1857,4 @@ def elements_index_map(elements,standard=False,inverse=False): return dict(zip(range(len(elements)),elements)) else: return dict(zip(elements,range(len(elements)))) - - - # %% diff --git a/setup.py b/setup.py index 4f831fd4a..ae2e4e049 100644 --- a/setup.py +++ b/setup.py @@ -37,7 +37,8 @@ 'dpdata/pwmat', 'dpdata/amber', 'dpdata/fhi_aims', - 'dpdata/gromacs' + 'dpdata/gromacs', + 'dpdata/rdkit' ], package_data={'dpdata':['*.json']}, classifiers=[ diff --git a/tests/amber/sqm.out b/tests/amber/sqm.out new file mode 100644 index 000000000..764dc8649 --- /dev/null +++ b/tests/amber/sqm.out @@ -0,0 +1,138 @@ + -------------------------------------------------------- + AMBER SQM VERSION 19 + + By + Ross C. Walker, Michael F. Crowley, Scott Brozell, + Tim Giese, Andreas W. Goetz, + Tai-Sung Lee and David A. Case + + -------------------------------------------------------- + + +-------------------------------------------------------------------------------- + QM CALCULATION INFO +-------------------------------------------------------------------------------- + +| QMMM: Citation for AMBER QMMM Run: +| QMMM: R.C. Walker, M.F. Crowley and D.A. Case, J. COMP. CHEM. 29:1019, 2008 + +QMMM: SINGLET STATE CALCULATION +QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 18 + +| QMMM: *** Selected Hamiltonian *** +| QMMM: AM1 + +| QMMM: *** Parameter sets in use *** +| QMMM: C : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: N : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) +| QMMM: H : M.J.S.DEWAR et al. JACS, 107, 3902, (1985) + +| QMMM: *** SCF convergence criteria *** +| QMMM: Energy change : 0.1D-09 kcal/mol +| QMMM: Error matrix |FP-PF| : 0.1D+00 au +| QMMM: Density matrix change : 0.5D-06 +| QMMM: Maximum number of SCF cycles : 1000 + +| QMMM: *** Diagonalization Routine Information *** +| QMMM: Pseudo diagonalizations are allowed. +| QMMM: Auto diagonalization routine selection is in use. +| QMMM: +| QMMM: Timing diagonalization routines: +| QMMM: norbs = 34 +| QMMM: diag iterations used for timing = 20 +| QMMM: +| QMMM: Internal diag routine = 0.002953 seconds +| QMMM: Dspev diag routine = 0.174916 seconds +| QMMM: Dspevd diag routine = 0.002847 seconds +| QMMM: Dspevx diag routine = 0.018112 seconds +| QMMM: Dsyev diag routine = 0.016637 seconds +| QMMM: Dsyevd diag routine = 0.002183 seconds +| QMMM: Dsyevr diag routine = 0.003551 seconds +| QMMM: +| QMMM: Pseudo diag routine = 0.000901 seconds +| QMMM: +| QMMM: Using dsyevd routine (diag_routine=6). + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. ATOM X Y Z + QMMM: 1 1 C 0.0090 2.0020 2.9920 + QMMM: 2 2 N -0.5270 2.5050 4.1370 + QMMM: 3 3 C -0.5300 0.8560 2.3840 + QMMM: 4 4 N 1.0500 2.6460 2.4950 + QMMM: 5 5 H -0.1200 3.3160 4.5380 + QMMM: 6 6 H -1.3090 2.0860 4.5790 + QMMM: 7 7 C 0.0580 0.4000 1.2310 + QMMM: 8 8 H -1.3780 0.3570 2.8170 + QMMM: 9 9 C 1.1550 1.0720 0.6990 + QMMM: 10 10 H -0.3330 -0.4760 0.7420 + QMMM: 11 11 C 1.5970 2.1840 1.3810 + QMMM: 12 12 H 1.6400 0.7440 -0.2010 + QMMM: 13 13 H 2.4420 2.7430 1.0170 + +-------------------------------------------------------------------------------- + RESULTS +-------------------------------------------------------------------------------- + + iter sqm energy rms gradient + ---- ------------------- ----------------------- +xmin 10 33.5359 kcal/mol 0.0648 kcal/(mol*A) +xmin 20 33.3605 kcal/mol 2.9126 kcal/(mol*A) +xmin 30 32.8935 kcal/mol 0.2527 kcal/(mol*A) +xmin 40 32.8838 kcal/mol 0.0537 kcal/(mol*A) +xmin 50 32.8834 kcal/mol 0.0102 kcal/(mol*A) +xmin 60 32.8833 kcal/mol 0.0020 kcal/(mol*A) + ... geometry converged ! + + Final MO eigenvalues (eV): + -39.9239 -35.3153 -32.8895 -29.5926 -24.0617 -23.2695 -18.1247 -17.8391 + -16.8615 -15.5408 -14.8743 -14.4815 -13.8252 -12.8035 -11.7649 -10.5917 + -10.5457 -8.8383 0.3220 0.4382 2.6389 2.8672 3.6975 3.8711 + 4.0454 4.1744 4.4373 4.7364 4.9688 5.3485 5.5584 5.8794 + 6.1725 6.9900 + + Heat of formation = 32.88333532 kcal/mol ( 1.42592842 eV) + + Total SCF energy = -26203.17173278 kcal/mol ( -1136.25479089 eV) + Electronic energy = -102669.26620941 kcal/mol ( -4452.07346643 eV) + Core-core repulsion = 76466.09447663 kcal/mol ( 3315.81867554 eV) + + Atomic Charges for Step 1 : + Atom Element Mulliken Charge + 1 C 0.105 + 2 N -0.324 + 3 C -0.235 + 4 N -0.198 + 5 H 0.204 + 6 H 0.193 + 7 C -0.059 + 8 H 0.141 + 9 C -0.230 + 10 H 0.135 + 11 C -0.031 + 12 H 0.143 + 13 H 0.156 + Total Mulliken Charge = -0.000 + + X Y Z TOTAL + QM DIPOLE -1.768 -0.338 -0.580 1.891 + + Final Structure + + QMMM: QM Region Cartesian Coordinates (*=link atom) + QMMM: QM_NO. MM_NO. 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END diff --git a/tests/bond_order/refined-set-ligands/obabel/1a4r_ligand_obabel.sdf b/tests/bond_order/refined-set-ligands/obabel/1a4r_ligand_obabel.sdf new file mode 100644 index 000000000..efbacb0fc --- /dev/null +++ b/tests/bond_order/refined-set-ligands/obabel/1a4r_ligand_obabel.sdf @@ -0,0 +1,107 @@ +1a4r_ligand + OpenBabel05112116033D +Created by X-TOOL on Fri Nov 18 12:31:18 2016 + 42 44 0 0 0 0 0 0 0 0999 V2000 + 102.4860 24.8700 -2.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 101.5220 25.8860 -2.4280 P 0 0 0 0 0 0 0 0 0 0 0 0 + 100.9830 25.4700 -1.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 100.3500 26.2500 -3.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.4090 27.1490 -2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 102.9800 27.8190 -0.7750 P 0 0 0 0 0 0 0 0 0 0 0 0 + 103.9320 26.8730 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 101.8500 28.3180 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 103.7180 29.0170 -1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 104.8640 28.8490 -2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 105.9930 29.8990 -2.1000 C 0 0 1 0 0 0 0 0 0 0 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+ 28.7920 69.3220 73.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0660 68.2870 73.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1120 70.3400 72.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4660 67.9240 75.5260 S 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2630 69.1270 76.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8230 67.4780 75.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5120 67.0010 75.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2752 67.3921 73.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9976 68.5380 73.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 3 2 0 0 0 0 + 1 2 2 0 0 0 0 + 4 6 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 8 2 0 0 0 0 +M CHG 1 1 -1 +M END +> +C3H2O6S + +> +166.1 + +> +6 + +> +1 + +> +-1.66 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/obabel/1mue_ligand_obabel.sdf b/tests/bond_order/refined-set-ligands/obabel/1mue_ligand_obabel.sdf new file mode 100644 index 000000000..883df756e --- /dev/null +++ b/tests/bond_order/refined-set-ligands/obabel/1mue_ligand_obabel.sdf @@ -0,0 +1,121 @@ +1mue_ligand + OpenBabel05112116053D +Created by X-TOOL on Fri Nov 18 13:41:51 2016 + 49 51 0 0 0 0 0 0 0 0999 V2000 + 22.0800 -15.7580 25.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9530 -16.4530 25.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8510 -15.8890 25.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8360 -14.5630 26.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9710 -13.8180 25.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1230 -14.4260 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.6030 -16.7060 25.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9180 -17.0720 24.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9660 -17.8240 26.5990 F 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7360 -16.0050 26.7280 F 0 0 0 0 0 0 0 0 0 0 0 0 + 17.1580 -15.9350 24.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9180 -15.2540 23.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2740 -14.0320 22.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0090 -13.4450 21.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3550 -13.9470 21.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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b/tests/bond_order/refined-set-ligands/obabel/1w4q_ligand_obabel.sdf @@ -0,0 +1,84 @@ +1w4q_ligand + OpenBabel05112116053D +Created by X-TOOL on Fri Nov 18 14:04:08 2016 + 31 32 0 0 0 0 0 0 0 0999 V2000 + 36.2250 -2.3660 12.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0290 -2.5550 11.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7000 -1.7980 10.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3270 -3.7120 11.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6750 -4.6670 12.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9250 -5.6050 12.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9240 -4.3900 13.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6450 -3.2830 13.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.2530 -0.4990 15.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0020 -0.1650 14.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7750 0.1200 13.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 + 38.4020 -1.1420 12.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6410 1.0610 13.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 37.5420 2.5320 12.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5030 0.3120 12.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.2460 1.3130 11.5430 F 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1740 -1.1150 11.8700 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.4680 3.1250 13.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0160 3.5030 13.6300 P 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3410 3.6810 15.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4710 4.6660 12.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4780 -3.8890 11.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2682 -5.0623 14.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5694 -3.0806 13.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6832 -1.2469 15.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 40.5932 -1.0175 13.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 40.6528 0.7160 14.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.3186 0.4879 12.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2659 1.0391 14.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5930 0.0715 12.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5145 -1.1206 10.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 5 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 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35.1870 33.8960 C 0 0 0 2 0 3 + 10.5900 34.6320 35.1090 C 0 0 0 2 0 3 + 11.7540 35.0150 35.7910 C 0 0 0 2 0 3 + 14.5840 37.9400 37.4320 O 0 0 0 1 0 1 + 13.5320 38.7810 35.9290 O 0 0 0 1 0 1 + 14.1200 35.6666 36.7442 H 0 0 0 1 0 1 + 14.7555 36.1810 35.1448 H 0 0 0 1 0 1 + 13.1143 37.1575 33.5351 H 0 0 0 1 0 1 + 9.4089 34.9506 33.3483 H 0 0 0 1 0 1 + 9.9166 33.9016 35.5428 H 0 0 0 1 0 1 + 11.9468 34.6054 36.7760 H 0 0 0 1 0 1 + 1 13 2 0 0 2 + 1 12 2 0 0 2 + 1 2 1 0 0 2 + 2 3 1 0 0 2 + 3 11 4 0 0 1 + 3 4 4 0 0 1 + 4 5 4 0 0 1 + 5 9 4 0 0 1 + 5 6 1 0 0 2 + 6 8 2 0 0 2 + 6 7 2 0 0 2 + 9 10 4 0 0 1 + 10 11 4 0 0 1 + 2 14 1 0 0 2 + 2 15 1 0 0 2 + 4 16 1 0 0 2 + 9 17 1 0 0 2 + 10 18 1 0 0 2 + 11 19 1 0 0 2 +M END +> +C8H6NO4 + +> +180.1 + +> +4 + +> +1 + +> +1.08 + +$$$$ diff --git a/tests/bond_order/refined-set-ligands/origin/1f5l_ligand.sdf b/tests/bond_order/refined-set-ligands/origin/1f5l_ligand.sdf new file mode 100644 index 000000000..6b10ee685 --- /dev/null +++ b/tests/bond_order/refined-set-ligands/origin/1f5l_ligand.sdf @@ -0,0 +1,69 @@ +1f5l_ligand + +Created by X-TOOL on Fri Nov 18 12:50:13 2016 + 24 24 0 0 0 0 0 0 0 0999 V2000 + 31.1120 7.6690 27.6830 N 0 0 0 1 0 2 + 30.5020 6.7410 28.4320 C 0 0 0 1 0 3 + 31.2400 5.3550 28.6010 C 0 0 0 1 0 3 + 32.5550 5.2790 28.1310 N 0 0 0 2 0 3 + 33.2510 4.1770 28.0800 C 0 3 0 1 0 3 + 32.7670 3.0180 28.4620 N 0 0 0 3 0 3 + 34.4700 4.2400 27.6300 N 0 0 0 3 0 3 + 30.6520 4.3960 29.1150 O 0 0 0 1 0 1 + 29.2610 7.0260 29.0190 C 0 0 0 1 0 3 + 28.5730 6.0860 29.8140 N 0 0 0 3 0 3 + 28.6930 8.2380 28.8250 N 0 0 0 1 0 2 + 29.3140 9.1790 28.0650 C 0 0 0 1 0 3 + 28.6660 10.4360 27.8950 N 0 0 0 3 0 3 + 30.5610 8.8800 27.4780 C 0 0 0 1 0 3 + 31.4320 10.0160 26.4870 Cl 0 0 0 1 0 1 + 32.9889 6.1224 27.8142 H 0 0 0 1 0 1 + 33.3514 2.1718 28.4049 H 0 0 0 1 0 1 + 31.8028 2.9549 28.8188 H 0 0 0 1 0 1 + 34.8612 5.1435 27.3272 H 0 0 0 1 0 1 + 35.0440 3.3864 27.5765 H 0 0 0 1 0 1 + 27.6628 6.3308 30.2293 H 0 0 0 1 0 1 + 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+> +C20H28N12O6S2 + +> +596.5 + +> +17 + +> +9 + +> +-2.69 + +$$$$ diff --git a/tests/context.py b/tests/context.py index c17ef0ea8..95257e195 100644 --- a/tests/context.py +++ b/tests/context.py @@ -3,3 +3,4 @@ import dpdata import dpdata.md.water import dpdata.md.msd +import dpdata.system diff --git a/tests/test_amber_sqm.py b/tests/test_amber_sqm.py new file mode 100644 index 000000000..48342c4cc --- /dev/null +++ b/tests/test_amber_sqm.py @@ -0,0 +1,21 @@ +import os +import unittest +import shutil +from context import dpdata +from comp_sys import CompSys, IsNoPBC + + +class TestAmberSqmOut(unittest.TestCase, CompSys, IsNoPBC): + def setUp (self) : + self.system_1 = dpdata.System('amber/sqm.out', fmt = 'sqm/out') + self.system_1.to('deepmd/npy','tmp.deepmd.npy') + self.system_2 = dpdata.System('tmp.deepmd.npy', fmt = 'deepmd/npy') + self.places = 5 + self.e_places = 4 + self.f_places = 6 + self.v_places = 6 + + def tearDown(self) : + if os.path.exists('tmp.deepmd.npy'): + shutil.rmtree('tmp.deepmd.npy') + diff --git a/tests/test_bond_order_system.py b/tests/test_bond_order_system.py new file mode 100644 index 000000000..086a90cad --- /dev/null +++ b/tests/test_bond_order_system.py @@ -0,0 +1,99 @@ +import os +import unittest +from context import dpdata +import glob +from rdkit import Chem +from rdkit.Chem import AllChem +import shutil +import numpy as np + +class TestBondOrderSystem(unittest.TestCase): + + def test_from_rdkit_mol(self): + mol = Chem.MolFromSmiles("CC") + mol = Chem.AddHs(mol) + AllChem.EmbedMultipleConfs(mol, 10) + system = dpdata.BondOrderSystem(rdkit_mol=mol) + self.assertEqual(system.get_nframes(), 10) + self.assertEqual(system.get_nbonds(), 7) + + def test_from_mol_file(self): + syst = dpdata.BondOrderSystem("bond_order/CH3OH.mol", fmt='mol', type_map=['O','C','H']) + self.assertEqual(syst.get_nframes(), 1) + self.assertEqual(syst.get_nbonds(), 5) + self.assertEqual(syst.get_natoms(), 6) + self.assertEqual(syst['atom_names'], ['O','C','H']) + self.assertAlmostEqual(syst['coords'][0][0][0], -0.3858) + + def test_from_sdf_file(self): + syst = dpdata.BondOrderSystem("bond_order/methane.sdf", type_map=['C','H']) + self.assertEqual(syst.get_nframes(), 4) + self.assertEqual(syst.get_nbonds(), 4) + self.assertEqual(syst.get_natoms(), 5) + self.assertEqual(syst['atom_names'], ['C','H']) + self.assertAlmostEqual(syst['coords'][0][0][0], 0.0059) + self.assertAlmostEqual(syst['coords'][1][0][0], 0.0043) + self.assertAlmostEqual(syst['coords'][2][0][0], 0.0071) + self.assertAlmostEqual(syst['coords'][3][0][0], 0.0032) + + def test_from_sdf_file_err(self): + self.assertRaises(ValueError, dpdata.BondOrderSystem, "bond_order/methane_ethane.sdf") + + def test_regularize_formal_charges(self): + non_regular = Chem.MolFromMolFile("bond_order/formal_charge.mol", removeHs=False) + regular = dpdata.BondOrderSystem("bond_order/formal_charge.mol", fmt="mol") + self.assertFalse(non_regular) + self.assertTrue(isinstance(regular.rdkit_mol, Chem.rdchem.Mol)) + + def test_formal_charge(self): + names = ["C5H5-", "CH3CC-", "CH3NC", "CH3NH3+", "CH3NO2", "OCH3+", + "gly", "arg", "oxpy", "CH3OPO3_2-", "CH3PH3+", "CH3OAsO3_2-", + "CH3SH", "CH3_2SO", "CH3_2SO2", "CH3SO3-", "BOH4-"] + charges = [-1, -1, 0, 1, 0, 1, 0, 1, 0, -2, 1, -2, 0, 0, 0, -1, -1] + mols = [dpdata.BondOrderSystem(f"bond_order/{name}.mol") for name in names] + self.assertEqual(charges, [mol.get_charge() for mol in mols]) + + def test_read_other_format_without_bond_info(self): + self.assertRaises(RuntimeError, dpdata.BondOrderSystem, "gromacs/1h.gro") + + def test_dump_to_deepmd_raw(self): + syst = dpdata.BondOrderSystem("bond_order/methane.sdf", fmt="sdf") + syst.to_deepmd_raw("bond_order/methane") + formal_charges = list(np.loadtxt("bond_order/methane/formal_charges.raw")) + self.assertTrue(formal_charges, [0 for _ in range(5)]) + bonds = np.loadtxt("bond_order/methane/bonds.raw") + for bond_idx in range(4): + for ii in range(3): + self.assertEqual(syst['bonds'][bond_idx][ii], bonds[bond_idx][ii]) + shutil.rmtree("bond_order/methane") + + def test_dump_to_deepmd_npy(self): + syst = dpdata.BondOrderSystem("bond_order/methane.sdf", fmt="sdf") + syst.to_deepmd_npy("bond_order/methane") + formal_charges = list(np.loadtxt("bond_order/methane/formal_charges.raw")) + self.assertTrue(formal_charges, [0 for _ in range(5)]) + bonds = np.loadtxt("bond_order/methane/bonds.raw") + for bond_idx in range(4): + for ii in range(3): + self.assertEqual(syst['bonds'][bond_idx][ii], bonds[bond_idx][ii]) + shutil.rmtree("bond_order/methane") + + def test_sanitize_mol_obabel(self): + cnt = 0 + for sdf_file in glob.glob("bond_order/refined-set-ligands/obabel/*sdf"): + syst = dpdata.BondOrderSystem(sdf_file, sanitize_level='high', verbose=False) + if syst.rdkit_mol is None: + cnt += 1 + self.assertEqual(cnt, 0) + + def test_sanitize_mol_origin(self): + cnt = 0 + for sdf_file in glob.glob("bond_order/refined-set-ligands/origin/*sdf"): + syst = dpdata.BondOrderSystem(sdf_file, sanitize_level='high', verbose=False) + if syst.rdkit_mol is None: + cnt += 1 + self.assertEqual(cnt, 0) + + def tearDown(self): + if os.path.exists("tests/.cache"): + shutil.rmtree("tests/.cache") From 5a93f08bbb448615cd5f0896905a6ff5d5672a0a Mon Sep 17 00:00:00 2001 From: Liu-RX <75369672+Liu-RX@users.noreply.github.com> Date: Thu, 20 May 2021 14:00:17 +0800 Subject: [PATCH 29/30] Rewrite abacus interface on devel branch; add unites for qe/pw/scf's crystal unit atomic positions read in. (#154) * added unittest for qe/pw/scf's crystal unit atomic positions read in. * Add files via upload * fixed problem in system.py. * deleted .DS_Store files. Co-authored-by: LiuRenxi --- dpdata/abacus/scf.py | 180 ++++++ dpdata/qe/scf.py | 40 +- dpdata/system.py | 8 + setup.py | 1 + tests/abacus.scf/INPUT | 18 + tests/abacus.scf/OUT.ch4/running_scf.log | 599 ++++++++++++++++++ tests/abacus.scf/STRU.ch4 | 28 + tests/abacus.scf/ch4_coord | 5 + tests/abacus.scf/ch4_force | 5 + tests/abacus.scf/ch4_virial | 3 + tests/test_abacus_pw_scf.py | 123 ++++ ...test_qe_pw_scf_crystal_atomic_positions.py | 26 + 12 files changed, 1028 insertions(+), 8 deletions(-) create mode 100644 dpdata/abacus/scf.py create mode 100644 tests/abacus.scf/INPUT create mode 100644 tests/abacus.scf/OUT.ch4/running_scf.log create mode 100644 tests/abacus.scf/STRU.ch4 create mode 100644 tests/abacus.scf/ch4_coord create mode 100644 tests/abacus.scf/ch4_force create mode 100644 tests/abacus.scf/ch4_virial create mode 100644 tests/test_abacus_pw_scf.py create mode 100644 tests/test_qe_pw_scf_crystal_atomic_positions.py diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py new file mode 100644 index 000000000..3a42b853c --- /dev/null +++ b/dpdata/abacus/scf.py @@ -0,0 +1,180 @@ +import os,sys +import numpy as np + +bohr2ang = 0.5291770 +ry2ev = 13.605698 +kbar2evperang3 = 1e3 / 1.6021892e6 +# The consts are cited from $ABACUS_ROOT/source/src_global/constant.h + + +def get_block (lines, keyword, skip = 0, nlines = None): + ret = [] + found = False + if not nlines: + nlines = 1e6 + for idx,ii in enumerate(lines) : + if keyword in ii : + found = True + blk_idx = idx + 1 + skip + line_idx = 0 + while len(lines[blk_idx]) == 0: + blk_idx += 1 + while len(lines[blk_idx]) != 0 and line_idx < nlines and blk_idx != len(lines): + ret.append(lines[blk_idx]) + blk_idx += 1 + line_idx += 1 + break + if not found: + raise RuntimeError("The keyword %s is not found in the script." %keyword) + return ret + +def get_geometry_in(fname, inlines): + geometry_path_in = os.path.join(fname, "STRU") + for line in inlines: + if "atom_file" in line and "atom_file"==line.split()[0]: + atom_file = line.split()[1] + geometry_path_in = os.path.join(fname, atom_file) + break + return geometry_path_in + +def get_path_out(fname, inlines): + path_out = os.path.join(fname, "OUT.ABACUS/running_scf.log") + for line in inlines: + if "suffix" in line and "suffix"==line.split()[0]: + suffix = line.split()[1] + path_out = os.path.join(fname, "OUT.%s/running_scf.log" % suffix) + break + return path_out + +def get_cell(geometry_inlines): + cell_lines = get_block(geometry_inlines, "LATTICE_VECTORS", skip = 0, nlines = 3) + celldm_lines = get_block(geometry_inlines, "LATTICE_CONSTANT", skip=0, nlines=1) + + celldm = float(celldm_lines[0].split()[0]) * bohr2ang # lattice const is in Bohr + cell = [] + for ii in range(3): + cell.append([float(jj) for jj in cell_lines[ii].split()[0:3]]) + cell = celldm*np.array(cell) + return celldm, cell + +def get_coords(celldm, cell, geometry_inlines, inlines): + coords_lines = get_block(geometry_inlines, "ATOMIC_POSITIONS", skip=0) + # assuming that ATOMIC_POSITIONS is at the bottom of the STRU file + coord_type = coords_lines[0].split()[0].lower() # cartisan or direct + atom_names = [] # element abbr in periodic table + atom_types = [] # index of atom_names of each atom in the geometry + atom_numbs = [] # of atoms for each element + coords = [] # coordinations of atoms + ntype = 0 + for line in inlines: + if "ntype" in line and "ntype"==line.split()[0]: + ntype = int(line.split()[1]) + break + if ntype <= 0: + raise RuntimeError('ntype cannot be found in INPUT file.') + line_idx = 1 # starting line of first element + for it in range(ntype): + atom_names.append(coords_lines[line_idx].split()[0]) + line_idx+=2 + atom_numbs.append(int(coords_lines[line_idx].split()[0])) + line_idx+=1 + for iline in range(atom_numbs[it]): + xyz = np.array([float(xx) for xx in coords_lines[line_idx].split()[0:3]]) + if coord_type == "cartesian": + xyz = xyz*celldm + elif coord_type == "direct": + tmp = np.matmul(xyz, cell) + xyz = tmp + else: + print("coord_type = %s" % coord_type) + raise RuntimeError("Input coordination type is invalid.\n Only direct and cartesian are accepted.") + coords.append(xyz) + atom_types.append(it) + line_idx += 1 + coords = np.array(coords) # need transformation!!! + atom_types = np.array(atom_types) + return atom_names, atom_numbs, atom_types, coords + +def get_energy(outlines): + Etot = None + for line in outlines: + if "!FINAL_ETOT_IS" in line: + Etot = float(line.split()[1]) # in eV + break + if not Etot: + not_converge = False + for line in outlines: + if "convergence has NOT been achieved!" in line: + not_converge = True + raise RuntimeError("convergence has NOT been achieved in scf!") + break + if not not_converge: + raise RuntimeError("Final total energy cannot be found in output. Unknown problem.") + return Etot + +def get_force (outlines): + force = [] + force_inlines = get_block (outlines, "TOTAL-FORCE (eV/Angstrom)", skip = 4) + for line in force_inlines: + force.append([float(f) for f in line.split()[1:4]]) + force = np.array(force) + return force + +def get_stress(outlines): + stress = [] + stress_inlines = get_block(outlines, "TOTAL-STRESS (KBAR)", skip = 3) + for line in stress_inlines: + stress.append([float(f) for f in line.split()]) + stress = np.array(stress) * kbar2evperang3 + return stress + + + +def get_frame (fname): + if type(fname) == str: + # if the input parameter is only one string, it is assumed that it is the + # base directory containing INPUT file; + path_in = os.path.join(fname, "INPUT") + else: + raise RuntimeError('invalid input') + with open(path_in, 'r') as fp: + inlines = fp.read().split('\n') + + geometry_path_in = get_geometry_in(fname, inlines) + path_out = get_path_out(fname, inlines) + + with open(geometry_path_in, 'r') as fp: + geometry_inlines = fp.read().split('\n') + with open(path_out, 'r') as fp: + outlines = fp.read().split('\n') + + celldm, cell = get_cell(geometry_inlines) + atom_names, natoms, types, coords = get_coords(celldm, cell, geometry_inlines, inlines) + + energy = get_energy(outlines) + force = get_force (outlines) + stress = get_stress(outlines) * np.linalg.det(cell) + + data = {} + data['atom_names'] = atom_names + data['atom_numbs'] = natoms + data['atom_types'] = types + data['cells'] = cell[np.newaxis, :, :] + data['coords'] = coords[np.newaxis, :, :] + data['energies'] = np.array(energy)[np.newaxis] + data['forces'] = force[np.newaxis, :, :] + data['virials'] = stress[np.newaxis, :, :] + data['orig'] = np.zeros(3) + # print("atom_names = ", data['atom_names']) + # print("natoms = ", data['atom_numbs']) + # print("types = ", data['atom_types']) + # print("cells = ", data['cells']) + # print("coords = ", data['coords']) + # print("energy = ", data['energies']) + # print("force = ", data['forces']) + # print("virial = ", data['virials']) + return data + +if __name__ == "__main__": + path = "/home/lrx/work/12_ABACUS_dpgen_interface/dpdata/dpdata/tests/abacus.scf" + data = get_frame(path) \ No newline at end of file diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py index 613bed4d7..48f618a96 100755 --- a/dpdata/qe/scf.py +++ b/dpdata/qe/scf.py @@ -28,25 +28,49 @@ def get_cell (lines) : blk = lines[idx:idx+2] ibrav = int(blk[0].replace(',','').split('=')[-1]) if ibrav == 0: + for iline in lines: + if 'CELL_PARAMETERS' in iline and 'angstrom' not in iline.lower(): + raise RuntimeError("CELL_PARAMETERS must be written in Angstrom. Other units are not supported yet.") blk = get_block(lines, 'CELL_PARAMETERS') for ii in blk: ret.append([float(jj) for jj in ii.split()[0:3]]) ret = np.array(ret) elif ibrav == 1: - a = float(blk[1].split('=')[-1]) + a = None + for iline in lines: + line = iline.replace("=", " ").replace(",", "").split() + if len(line) >= 2 and "a" == line[0]: + #print("line = ", line) + a = float(line[1]) + if len(line) >= 2 and "celldm(1)" == line[0]: + a = float(line[1])*bohr2ang + #print("a = ", a) + if not a: + raise RuntimeError("parameter 'a' or 'celldm(1)' cannot be found.") ret = np.array([[a,0.,0.],[0.,a,0.],[0.,0.,a]]) else: sys.exit('ibrav > 1 not supported yet.') return ret -def get_coords (lines) : +def get_coords (lines, cell) : coord = [] atom_symbol_list = [] - blk = get_block(lines, 'ATOMIC_POSITIONS') - for ii in blk: - coord.append([float(jj) for jj in ii.split()[1:4]]) - atom_symbol_list.append(ii.split()[0]) - coord = np.array(coord) + for iline in lines: + if 'ATOMIC_POSITIONS' in iline and ('angstrom' not in iline.lower() and 'crystal' not in iline.lower()): + raise RuntimeError("ATOMIC_POSITIONS must be written in Angstrom or crystal. Other units are not supported yet.") + if 'ATOMIC_POSITIONS' in iline and 'angstrom' in iline.lower(): + blk = get_block(lines, 'ATOMIC_POSITIONS') + for ii in blk: + coord.append([float(jj) for jj in ii.split()[1:4]]) + atom_symbol_list.append(ii.split()[0]) + coord = np.array(coord) + elif 'ATOMIC_POSITIONS' in iline and 'crystal' in iline.lower(): + blk = get_block(lines, 'ATOMIC_POSITIONS') + for ii in blk: + coord.append([float(jj) for jj in ii.split()[1:4]]) + atom_symbol_list.append(ii.split()[0]) + coord = np.array(coord) + coord = np.matmul(coord, cell.T) atom_symbol_list = np.array(atom_symbol_list) tmp_names, symbol_idx = np.unique(atom_symbol_list, return_index=True) atom_types = [] @@ -104,8 +128,8 @@ def get_frame (fname): outlines = fp.read().split('\n') with open(path_in, 'r') as fp: inlines = fp.read().split('\n') - atom_names, natoms, types, coords = get_coords(inlines) cell = get_cell (inlines) + atom_names, natoms, types, coords = get_coords(inlines, cell) energy = get_energy(outlines) force = get_force (outlines) stress = get_stress(outlines) * np.linalg.det(cell) diff --git a/dpdata/system.py b/dpdata/system.py index 1bd509d67..a84f31c59 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -12,6 +12,7 @@ import dpdata.deepmd.comp import dpdata.qe.traj import dpdata.qe.scf +import dpdata.abacus.scf import dpdata.siesta.output import dpdata.siesta.aiMD_output import dpdata.md.pbc @@ -96,6 +97,8 @@ def __init__ (self, - ``deepmd/npy``: deepmd-kit compressed format (numpy binary) - ``vasp/poscar``: vasp POSCAR - ``qe/cp/traj``: Quantum Espresso CP trajectory files. should have: file_name+'.in' and file_name+'.pos' + - ``qe/pw/scf``: Quantum Espresso PW single point calculations. Both input and output files are required. If file_name is a string, it denotes the output file name. Input file name is obtained by replacing 'out' by 'in' from file_name. Or file_name is a list, with the first element being the input file name and the second element being the output filename. + - ``abacus/scf``: ABACUS plane wave scf. The directory containing INPUT file is required. - ``siesta/output``: siesta SCF output file - ``siesta/aimd_output``: siesta aimd output file - ``pwmat/atom.config``: pwmat atom.config @@ -1366,6 +1369,11 @@ def from_qe_pw_scf(self, file_name) : self.data['virials'], \ = dpdata.qe.scf.get_frame(file_name) self.rot_lower_triangular() + + @register_from_funcs.register_funcs('abacus/scf') + def from_abacus_pw_scf(self, file_name) : + self.data = dpdata.abacus.scf.get_frame(file_name) + self.rot_lower_triangular() @register_from_funcs.register_funcs('siesta/output') def from_siesta_output(self, file_name) : diff --git a/setup.py b/setup.py index ae2e4e049..6de24481d 100644 --- a/setup.py +++ b/setup.py @@ -38,6 +38,7 @@ 'dpdata/amber', 'dpdata/fhi_aims', 'dpdata/gromacs', + 'dpdata/abacus', 'dpdata/rdkit' ], package_data={'dpdata':['*.json']}, diff --git a/tests/abacus.scf/INPUT b/tests/abacus.scf/INPUT new file mode 100644 index 000000000..c353aef1f --- /dev/null +++ b/tests/abacus.scf/INPUT @@ -0,0 +1,18 @@ +INPUT_PARAMETERS +#Parameters (General) +suffix ch4 +atom_file STRU.ch4 #the filename of file containing atom positions +kpoint_file KPT.ch4 #the name of file containing k points +pseudo_dir ./ +ntype 2 +nbands 8 +#Parameters (Accuracy) +ecutwfc 100 +symmetry 1 +niter 50 +smearing gauss #type of smearing: gauss; fd; fixed; mp; mp2; mv +sigma 0.01 +mixing_beta 0.5 +mixing_type plain +force 1 +stress 1 diff --git a/tests/abacus.scf/OUT.ch4/running_scf.log b/tests/abacus.scf/OUT.ch4/running_scf.log new file mode 100644 index 000000000..8ae02e6bd --- /dev/null +++ b/tests/abacus.scf/OUT.ch4/running_scf.log @@ -0,0 +1,599 @@ + + WELCOME TO ABACUS + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, v2.1.0 + Processor Number is 1 + Start Time is Fri May 7 16:18:50 2021 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ch4/ + global_in_card = INPUT + pseudo_dir = ./ + pseudo_type = auto + DRANK = 1 + DSIZE = 1 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = C + atom label for species 2 = H + lattice constant (Bohr) = 10 + lattice constant (Angstrom) = 5.29177 + + READING ATOM TYPE 1 + atom label = C + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 1 + + READING ATOM TYPE 2 + atom label = H + start magnetization = FALSE + L=0, number of zeta = 1 + L=1, number of zeta = 1 + L=2, number of zeta = 1 + number of atom for this type = 4 + + TOTAL ATOM NUMBER = 5 + + CARTESIAN COORDINATES ( UNIT = 10 Bohr ). + atom x y z mag + tauc_C1 0.981274803 0.861285385001 0.838442496 0 + tauc_H1 0.0235572019992 0.758025625 0.663513359999 0 + tauc_H2 0.78075702 0.889445934999 0.837363467999 0 + tauc_H3 0.0640916129996 0.0434389050006 0.840995502 0 + tauc_H4 0.0393212140007 0.756530859 0.00960920699981 0 + + + Volume (Bohr^3) = 1000 + Volume (A^3) = 148.184534296 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 +0 +0 + +0 +1 +0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is C_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is H_ONCV_PBE-1.0.upf + pseudopotential type = NC + functional Ex = PBE + functional Ec = + functional GCEx = + functional GCEc = + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + initial pseudo atomic orbital number = 0 + NLOCAL = 45 + + SETUP THE ELECTRONS NUMBER + electron number of element C = 4 + total electron number of element C = 4 + electron number of element H = 1 + total electron number of element H = 4 + occupied bands = 4 + NBANDS = 8 + DONE : SETUP UNITCELL Time : 0.0506949424744 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Doing symmetry analysis: | + | We calculate the norm of 3 vectors and the angles between them, | + | the type of Bravais lattice is given. We can judge if the unticell | + | is a primitive cell. Finally we give the point group operation for | + | this unitcell. We we use the point group operations to do symmetry | + | analysis on given k-point mesh and the charge density. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + right hand lattice = 1 + NORM_A = 1 + NORM_B = 1 + NORM_C = 1 + ALPHA (DEGREE) = 90 + BETA (DEGREE) = 90 + GAMMA (DEGREE) = 90 + BRAVAIS TYPE = 1 + BRAVAIS LATTICE NAME = 01. Cubic P (simple) + STANDARD LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + IBRAV = 1 + BRAVAIS = SIMPLE CUBIC + LATTICE CONSTANT A = 4.35889894354 + ibrav = 1 + ROTATION MATRICES = 48 + PURE POINT GROUP OPERATIONS = 1 + SPACE GROUP OPERATIONS = 1 + POINT GROUP = C_1 + DONE : SYMMETRY Time : 0.103345155716 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.103604078293 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for wavefunc (unit:Ry) = 100 + [fft grid for wave functions] = 64, 64, 64 + [fft grid for charge/potential] = 64, 64, 64 + [fft grid division] = 1, 1, 1 + [big fft grid for charge/potential] = 64, 64, 64 + nbxx = 262144 + nrxx = 262144 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 135043 + number of sticks = 3181 + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + number of plane waves = 16879 + number of sticks = 793 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 3181 135043 + --------------- sum ------------------- + 1 3181 135043 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(W) PW + 1 793 16879 + --------------- sum ------------------- + 1 793 16879 + + SETUP COORDINATES OF PLANE WAVES + number of total plane waves = 135043 + + SETUP COORDINATES OF PLANE WAVES + number of |g| = 847 + max |g| = 1013 + min |g| = 0 + DONE : INIT PLANEWAVE Time : 0.294428110123 (SEC) + + npwx = 16879 + + SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS + C non-local projectors: + projector 1 L=0 + projector 2 L=0 + projector 3 L=1 + projector 4 L=1 + H non-local projectors: + projector 1 L=0 + projector 2 L=0 + TOTAL NUMBER OF NONLOCAL PROJECTORS = 16 + DONE : LOCAL POTENTIAL Time : 0.339339256287 (SEC) + + + Init Non-Local PseudoPotential table : + Init Non-Local-Pseudopotential done. + DONE : NON-LOCAL POTENTIAL Time : 0.352857112885 (SEC) + + start_pot = atomic + DONE : INIT POTENTIAL Time : 0.642299 (SEC) + + + Make real space PAO into reciprocal space. + max mesh points in Pseudopotential = 601 + dq(describe PAO in reciprocal space) = 0.01 + max q = 1206 + + number of pseudo atomic orbitals for C is 0 + + number of pseudo atomic orbitals for H is 0 + DONE : INIT BASIS Time : 0.859031 (SEC) + + ------------------------------------------- + ------------------------------------------- + + PW ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + K-point CG iter num Time(Sec) + 1 8.000000 1.417983 + + Density error is 0.705428908048 + Error Threshold = 0.010000000000 + + Energy Rydberg eV + E_KohnSham -16.017544057872 -217.929867153100 + E_Harris -16.408058532460 -223.243089158968 + E_Fermi -0.626082258799 -8.518286136372 + + PW ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.623305 + + Density error is 0.037193130746 + Error Threshold = 0.008817861351 + + Energy Rydberg eV + E_KohnSham -16.144996950340 -219.663952717248 + E_Harris -16.158845333973 -219.852369642740 + E_Fermi -0.425221736464 -5.785438529359 + + PW ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + K-point CG iter num Time(Sec) + 1 3.750000 0.765803 + + Density error is 0.008021287795 + Error Threshold = 0.000464914134 + + Energy Rydberg eV + E_KohnSham -16.143766641525 -219.647213507066 + E_Harris -16.146720471833 -219.687402430176 + E_Fermi -0.423547802407 -5.762663488108 + + PW ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + K-point CG iter num Time(Sec) + 1 3.250000 0.691389 + + Density error is 0.001345350159 + Error Threshold = 0.000100266097 + + Energy Rydberg eV + E_KohnSham -16.143852570867 -219.648382635743 + E_Harris -16.144348491782 -219.655129985945 + E_Fermi -0.417940644498 -5.686374190966 + + PW ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.724421 + + Density error is 0.000193438710 + Error Threshold = 0.000016816877 + + Energy Rydberg eV + E_KohnSham -16.143964486009 -219.649905319365 + E_Harris -16.144043239940 -219.650976821572 + E_Fermi -0.412189586104 -5.608127027270 + + PW ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + K-point CG iter num Time(Sec) + 1 4.750000 0.929892 + + Density error is 0.000033144966 + Error Threshold = 0.000002417984 + + Energy Rydberg eV + E_KohnSham -16.143962062113 -219.649872340569 + E_Harris -16.143973121330 -219.650022808940 + E_Fermi -0.408955040431 -5.564118775681 + + PW ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + K-point CG iter num Time(Sec) + 1 2.625000 0.571903 + + Density error is 0.000005013879 + Error Threshold = 0.000000414312 + + Energy Rydberg eV + E_KohnSham -16.143964909086 -219.649911075624 + E_Harris -16.143965842245 -219.649923771901 + E_Fermi -0.407628831587 -5.546074778663 + + PW ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + K-point CG iter num Time(Sec) + 1 3.625000 0.729712 + + Density error is 0.000001011179 + Error Threshold = 0.000000062673 + + Energy Rydberg eV + E_KohnSham -16.143964999058 -219.649912299760 + E_Harris -16.143965129574 -219.649914075510 + E_Fermi -0.407392472263 -5.542858945081 + + PW ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + K-point CG iter num Time(Sec) + 1 3.500000 0.698617 + + Density error is 0.000000165426 + Error Threshold = 0.000000012640 + + Energy Rydberg eV + E_KohnSham -16.143965114417 -219.649913869298 + E_Harris -16.143965110616 -219.649913817582 + E_Fermi -0.407267643914 -5.541160568271 + + PW ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + K-point CG iter num Time(Sec) + 1 3.000000 0.629669 + + Density error is 0.000000034854 + Error Threshold = 0.000000002068 + + Energy Rydberg eV + E_KohnSham -16.143965129640 -219.649914076412 + E_Harris -16.143965128874 -219.649914065985 + E_Fermi -0.407195695883 -5.540181665084 + + PW ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.813535 + + Density error is 0.000000008107 + Error Threshold = 0.000000000436 + + Energy Rydberg eV + E_KohnSham -16.143965128688 -219.649914063463 + E_Harris -16.143965130414 -219.649914086943 + E_Fermi -0.407157690601 -5.539664576698 + + PW ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + K-point CG iter num Time(Sec) + 1 3.125000 0.674851 + + Density error is 0.000000001913 + Error Threshold = 0.000000000101 + + Energy Rydberg eV + E_KohnSham -16.143965127817 -219.649914051607 + E_Harris -16.143965128941 -219.649914066906 + E_Fermi -0.407141275858 -5.539441242659 + + PW ALGORITHM --------------- ION= 1 ELEC= 13-------------------------------- + K-point CG iter num Time(Sec) + 1 4.000000 0.804644 + + Density error is 0.000000000482 + Error Threshold = 0.000000000024 + + Energy Rydberg eV + E_KohnSham -16.143965127167 -219.649914042766 + E_Harris -16.143965127871 -219.649914052349 + E_band -5.963675568058 -81.139968748982 + E_one_elec -25.076858425354 -341.188162524121 + E_Hartree +13.701412040584 +186.417274397756 + E_xc -6.404563484424 -87.138556590897 + E_Ewald +1.636044742026 +22.259530674496 + E_demet -0.000000000000 -0.000000000000 + E_descf +0.000000000000 +0.000000000000 + E_efield +0.000000000000 +0.000000000000 + E_Fermi -0.407135332076 -5.539360373357 + charge density convergence is achieved + final etot is -219.649914042766 eV + + STATE ENERGY(eV) AND OCCUPATIONS. 1/1 kpoint (Cartesian) = 0.00000 0.00000 0.00000 (16879 pws) + [spin1_state] 1 -15.903159 2.000000 + [spin1_state] 2 -8.412500 2.000000 + [spin1_state] 3 -8.255893 2.000000 + [spin1_state] 4 -7.998432 2.000000 + [spin1_state] 5 -0.514947 0.000000 + [spin1_state] 6 2.727369 0.000000 + [spin1_state] 7 3.067094 0.000000 + [spin1_state] 8 4.824439 0.000000 + + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (Ry/Bohr) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + C1 -0.006028 -0.043357 +0.003245 + H1 +0.011378 +0.004647 +0.013137 + H2 -0.026755 -0.000770 +0.009545 + H3 +0.027622 +0.034562 -0.005390 + H4 -0.006217 +0.004919 -0.020537 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + C1 -0.154995 -1.114764 +0.083421 + H1 +0.292544 +0.119474 +0.337774 + H2 -0.687903 -0.019808 +0.245423 + H3 +0.710191 +0.888630 -0.138594 + H4 -0.159837 +0.126468 -0.528024 + + + ><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><>< + + +17.95102076 +5.24181029 -4.35918400 + +5.24181029 +13.26034469 +0.17341933 + -4.35918400 +0.17341933 -1.90016343 + + + -------------------------------------------- + !FINAL_ETOT_IS -219.6499140427659142 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + A DC_Driv reading +0.104 1 +0.10 +0.59% + A DC_Driv divide_frag +0.19 1 +0.19 +1.09% + B PW_Basis gen_pw +0.19 1 +0.19 +1.09% + A DC_Driv solve_eachf +17.20 1 +17.20 +98.32% + B Run_Frag frag_pw_line +17.20 1 +17.20 +98.32% + X FFT FFT3D +9.69 1332 +0.01 +55.38% + E potential v_of_rho +3.20 14 +0.23 +18.27% + C wavefunc wfcinit +0.22 1 +0.22 +1.24% + G Hamilt_PW cinitcgg +2.31 14 +0.17 +13.20% + H Hamilt_PW h_psi +9.29 513 +0.02 +53.10% + I Hamilt_PW add_vuspsi +0.45 513 +0.00 +2.57% + C Ions opt_ions_pw +16.63 1 +16.63 +95.07% + D electrons self_consistent +14.90 1 +14.90 +85.15% + E electrons c_bands +10.25 13 +0.79 +58.60% + F Hamilt diago +10.08 13 +0.78 +57.59% + G Diago_CG diag +7.93 13 +0.61 +45.35% + E Charge mix_rho +0.35 13 +0.03 +1.98% + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +29.4953 + PW_Basis struc_fac +4.1212 + Use_FFT porter +4.0000 + wavefunc evc +2.0604 + Charge rho +2.0000 + Charge rho_save +2.0000 + Charge rho_core +2.0000 + potential vltot +2.0000 + potential vr +2.0000 + potential vrs +2.0000 + potential vrs1 +2.0000 + potential vnew +2.0000 + Charge rhog +1.0303 + Charge rhog_save +1.0303 + Charge rhog_core +1.0303 + ---------------------------------------------------------- + + Start Time : Fri May 7 16:18:50 2021 + Finish Time : Fri May 7 16:19:08 2021 + Total Time : +0 h +0 mins +18 secs diff --git a/tests/abacus.scf/STRU.ch4 b/tests/abacus.scf/STRU.ch4 new file mode 100644 index 000000000..cf97747aa --- /dev/null +++ b/tests/abacus.scf/STRU.ch4 @@ -0,0 +1,28 @@ +#This is the atom card containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +C 1.000 C_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential +H 1.000 H_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +10 #Lattice constant + +LATTICE_VECTORS +1 0.0 0.0 #Lattice vector 1 +0.0 1 0.0 #Lattice vector 2 +0.0 0.0 1 #Lattice vector 3 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +C #Name of element +0.0 #Magnetic for this element. +1 #Number of atoms +0.981274803 0.861285385 0.838442496 0 0 0 +H +0.0 +4 +1.023557202 0.758025625 0.66351336 0 0 0 +0.78075702 0.889445935 0.837363468 0 0 0 +1.064091613 1.043438905 0.840995502 0 0 0 +1.039321214 0.756530859 1.009609207 0 0 0 diff --git a/tests/abacus.scf/ch4_coord b/tests/abacus.scf/ch4_coord new file mode 100644 index 000000000..f5f381819 --- /dev/null +++ b/tests/abacus.scf/ch4_coord @@ -0,0 +1,5 @@ +5.19268056 4.55772416 4.43684485 +5.41642929 4.01129726 3.51116009 +4.13158658 4.70674332 4.43113488 +5.63092807 5.52163869 4.45035477 +5.49984882 4.0033873 5.34261971 \ No newline at end of file diff --git a/tests/abacus.scf/ch4_force b/tests/abacus.scf/ch4_force new file mode 100644 index 000000000..ec1f4c75c --- /dev/null +++ b/tests/abacus.scf/ch4_force @@ -0,0 +1,5 @@ +-0.154995 -1.114764 0.083421 +0.292544 0.119474 0.337774 +-0.687903 -0.019808 0.245423 +0.710191 0.88863 -0.138594 +-0.159837 0.126468 -0.528024 diff --git a/tests/abacus.scf/ch4_virial b/tests/abacus.scf/ch4_virial new file mode 100644 index 000000000..4bdfdea04 --- /dev/null +++ b/tests/abacus.scf/ch4_virial @@ -0,0 +1,3 @@ +1.66026812 0.48480867 -0.40317564 +0.48480867 1.22643318 0.01603934 +-0.40317564 0.01603934 -0.17574381 diff --git a/tests/test_abacus_pw_scf.py b/tests/test_abacus_pw_scf.py new file mode 100644 index 000000000..8c1dfd29b --- /dev/null +++ b/tests/test_abacus_pw_scf.py @@ -0,0 +1,123 @@ +import os +import numpy as np +import unittest +from context import dpdata + +class TestABACUSSinglePointEnergy: + + def test_atom_names(self) : + self.assertEqual(self.system_ch4.data['atom_names'], ['C', 'H']) + #self.assertEqual(self.system_h2o.data['atom_names'], ['O','H']) + + def test_atom_numbs(self) : + self.assertEqual(self.system_ch4.data['atom_numbs'], [1, 4]) + #self.assertEqual(self.system_h2o.data['atom_numbs'], [64,128]) + + def test_atom_types(self) : + ref_type = [0,1,1,1,1] + ref_type = np.array(ref_type) + for ii in range(ref_type.shape[0]) : + self.assertEqual(self.system_ch4.data['atom_types'][ii], ref_type[ii]) + + # ref_type = [0]*64 + [1]*128 + # ref_type = np.array(ref_type) + # for ii in range(ref_type.shape[0]) : + # self.assertEqual(self.system_h2o.data['atom_types'][ii], ref_type[ii]) + + def test_cell(self) : + cell = 5.29177 * np.eye(3) + for ii in range(cell.shape[0]) : + for jj in range(cell.shape[1]) : + self.assertAlmostEqual(self.system_ch4.data['cells'][0][ii][jj], cell[ii][jj]) + + # fp = open('qe.scf/h2o_cell') + # cell = [] + # for ii in fp : + # cell.append([float(jj) for jj in ii.split()]) + # cell = np.array(cell) + # for ii in range(cell.shape[0]) : + # for jj in range(cell.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['cells'][0][ii][jj], cell[ii][jj]) + # fp.close() + + + def test_coord(self) : + fp = open('abacus.scf/ch4_coord') + coord = [] + for ii in fp : + coord.append([float(jj) for jj in ii.split()]) + coord = np.array(coord) + for ii in range(coord.shape[0]) : + for jj in range(coord.shape[1]) : + self.assertAlmostEqual(self.system_ch4.data['coords'][0][ii][jj], coord[ii][jj]) + fp.close() + + # fp = open('qe.scf/h2o_coord') + # coord = [] + # for ii in fp : + # coord.append([float(jj) for jj in ii.split()]) + # coord = np.array(coord) + # for ii in range(coord.shape[0]) : + # for jj in range(coord.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['coords'][0][ii][jj], coord[ii][jj]) + # fp.close() + + def test_force(self) : + fp = open('abacus.scf/ch4_force') + force = [] + for ii in fp : + force.append([float(jj) for jj in ii.split()]) + force = np.array(force) + for ii in range(force.shape[0]) : + for jj in range(force.shape[1]) : + self.assertAlmostEqual(self.system_ch4.data['forces'][0][ii][jj], force[ii][jj]) + fp.close() + + # fp = open('qe.scf/h2o_force') + # force = [] + # for ii in fp : + # force.append([float(jj) for jj in ii.split()]) + # force = np.array(force) + # for ii in range(force.shape[0]) : + # for jj in range(force.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['forces'][0][ii][jj], force[ii][jj]) + # fp.close() + + def test_virial(self) : + fp = open('abacus.scf/ch4_virial') + virial = [] + for ii in fp : + virial.append([float(jj) for jj in ii.split()]) + virial = np.array(virial) + for ii in range(virial.shape[0]) : + for jj in range(virial.shape[1]) : + self.assertAlmostEqual(self.system_ch4.data['virials'][0][ii][jj], virial[ii][jj], places = 3) + fp.close() + + # fp = open('qe.scf/h2o_virial') + # virial = [] + # for ii in fp : + # virial.append([float(jj) for jj in ii.split()]) + # virial = np.array(virial) + # for ii in range(virial.shape[0]) : + # for jj in range(virial.shape[1]) : + # self.assertAlmostEqual(self.system_h2o.data['virials'][0][ii][jj], virial[ii][jj], places = 2) + # fp.close() + + def test_energy(self) : + ref_energy = -219.64991404276591 + self.assertAlmostEqual(self.system_ch4.data['energies'][0], ref_energy) + # ref_energy = -30007.651851226798 + # self.assertAlmostEqual(self.system_h2o.data['energies'][0], ref_energy) + + + +class TestABACUSLabeledOutput(unittest.TestCase, TestABACUSSinglePointEnergy): + + def setUp(self): + self.system_ch4 = dpdata.LabeledSystem('abacus.scf',fmt='abacus/scf') + # self.system_h2o = dpdata.LabeledSystem('qe.scf/02.out',fmt='qe/pw/scf') + + +if __name__ == '__main__': + unittest.main() diff --git a/tests/test_qe_pw_scf_crystal_atomic_positions.py b/tests/test_qe_pw_scf_crystal_atomic_positions.py new file mode 100644 index 000000000..22addec48 --- /dev/null +++ b/tests/test_qe_pw_scf_crystal_atomic_positions.py @@ -0,0 +1,26 @@ +import os +import numpy as np +import unittest +from context import dpdata + +class TestPWSCFCrystalAtomicPosition: + + def test_coord(self) : + ref_coord = np.array([[0,0,0], [0, 2.02, 2.02], [2.02, 0, 2.02], [2.02, 2.02, 0]]) + for ii in range(ref_coord.shape[0]) : + for jj in range(ref_coord.shape[1]) : + self.assertAlmostEqual(self.system_al.data['coords'][0][ii][jj], ref_coord[ii][jj]) + +class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFCrystalAtomicPosition): + + def setUp(self): + self.system_al = dpdata.LabeledSystem('qe.scf/Al.out',fmt='qe/pw/scf') + +class TestPWSCFLabeledOutputListInput(unittest.TestCase, TestPWSCFCrystalAtomicPosition): + + def setUp(self): + self.system_al = dpdata.LabeledSystem(['qe.scf/Al.in', 'qe.scf/Al.out'], fmt='qe/pw/scf') + +if __name__ == '__main__': + unittest.main() + From 76e68925f254578f3b1f32bca393fce061c22cb0 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 7 Jun 2021 04:09:42 -0400 Subject: [PATCH 30/30] support DP 2.x inference (#162) * support DP 2.x inference which has a breaking change in the inference interface * update another place where deepmd is imported --- dpdata/system.py | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/dpdata/system.py b/dpdata/system.py index a84f31c59..bc6312f38 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -964,7 +964,12 @@ def predict(self, dp): labeled_sys LabeledSystem The labeled system. """ - import deepmd.DeepPot as DeepPot + try: + # DP 1.x + import deepmd.DeepPot as DeepPot + except ModuleNotFoundError: + # DP 2.x + from deepmd.infer import DeepPot if not isinstance(dp, DeepPot): dp = DeepPot(dp) type_map = dp.get_type_map() @@ -1800,7 +1805,12 @@ def from_deepmd_npy(self, folder): return self def predict(self, dp): - import deepmd.DeepPot as DeepPot + try: + # DP 1.x + import deepmd.DeepPot as DeepPot + except ModuleNotFoundError: + # DP 2.x + from deepmd.infer import DeepPot if not isinstance(dp, DeepPot): dp = DeepPot(dp) new_multisystems = dpdata.MultiSystems()