source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scfsto2gd2h.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 860145, checked in by Frederik Heber <heber@…>, 9 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 6.8 KB
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1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n95
7 Start Time: Sun Jan 9 18:46:28 2005
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 1).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 1
13
14 Using IntegralV3 by default for molecular integrals evaluation
15
16 Reading file /home/cljanss/src/SC/lib/atominfo.kv.
17 WARNING: two unbound groups of atoms
18 consider using extra_bonds input
19
20 adding bond between 1 and 2
21
22 IntCoorGen: generated 1 coordinates.
23 Forming optimization coordinates:
24 SymmMolecularCoor::form_variable_coordinates()
25 expected 0 coordinates
26 found 1 variable coordinates
27 found 0 constant coordinates
28 Reading file /home/cljanss/src/SC/lib/basis/sto-2g.kv.
29 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
30
31 CLSCF::init: total charge = 0
32
33 Starting from core Hamiltonian guess
34
35 Using symmetric orthogonalization.
36 n(basis): 1 0 0 0 0 1 0 0
37 Maximum orthogonalization residual = 1.65987
38 Minimum orthogonalization residual = 0.340127
39 docc = [ 1 0 0 0 0 0 0 0 ]
40 nbasis = 2
41
42 CLSCF::init: total charge = 0
43
44 Projecting guess wavefunction into the present basis set
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 integral intermediate storage = 2107 bytes
49 integral cache = 31997845 bytes
50 nuclear repulsion energy = 0.7151043905
51
52 4 integrals
53 iter 1 energy = -1.1167593102 delta = 6.95656e-01
54 4 integrals
55 iter 2 energy = -1.1167593102 delta = 0.00000e+00
56
57 HOMO is 1 Ag = -0.578554
58 LUMO is 1 B1u = 0.671144
59
60 total scf energy = -1.1167593102
61
62 Projecting the guess density.
63
64 The number of electrons in the guess density = 2
65 Using symmetric orthogonalization.
66 n(basis): 1 0 0 0 0 1 0 0
67 Maximum orthogonalization residual = 1.65882
68 Minimum orthogonalization residual = 0.341182
69 The number of electrons in the projected density = 1.99549
70
71 docc = [ 1 0 0 0 0 0 0 0 ]
72 nbasis = 2
73
74 Molecular formula H2
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = basis1_h2scfsto2gd2h
79 restart_file = basis1_h2scfsto2gd2h.ckpt
80 restart = no
81 checkpoint = no
82 savestate = no
83 do_energy = yes
84 do_gradient = yes
85 optimize = no
86 write_pdb = no
87 print_mole = yes
88 print_timings = yes
89
90
91 SCF::compute: energy accuracy = 1.0000000e-08
92
93 integral intermediate storage = 987 bytes
94 integral cache = 31998965 bytes
95 nuclear repulsion energy = 0.7151043905
96
97 4 integrals
98 iter 1 energy = -1.0934394813 delta = 6.96098e-01
99 4 integrals
100 iter 2 energy = -1.0934394813 delta = 0.00000e+00
101
102 HOMO is 1 Ag = -0.567499
103 LUMO is 1 B1u = 0.684875
104
105 total scf energy = -1.0934394813
106
107 SCF::compute: gradient accuracy = 1.0000000e-06
108
109 Total Gradient:
110 1 H 0.0000000000 0.0000000000 0.0197022335
111 2 H 0.0000000000 0.0000000000 -0.0197022335
112Value of the MolecularEnergy: -1.0934394813
113
114
115 Gradient of the MolecularEnergy:
116 1 0.0197022335
117
118 Function Parameters:
119 value_accuracy = 0.000000e+00 (1.000000e-08) (computed)
120 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed)
121 hessian_accuracy = 0.000000e+00 (1.000000e-04)
122
123 Molecular Coordinates:
124 IntMolecularCoor Parameters:
125 update_bmat = no
126 scale_bonds = 1.0000000000
127 scale_bends = 1.0000000000
128 scale_tors = 1.0000000000
129 scale_outs = 1.0000000000
130 symmetry_tolerance = 1.000000e-05
131 simple_tolerance = 1.000000e-03
132 coordinate_tolerance = 1.000000e-07
133 have_fixed_values = 0
134 max_update_steps = 100
135 max_update_disp = 0.500000
136 have_fixed_values = 0
137
138 Molecular formula: H2
139 molecule<Molecule>: (
140 symmetry = d2h
141 unit = "angstrom"
142 { n atoms geometry }={
143 1 H [ 0.0000000000 0.0000000000 0.3700000000]
144 2 H [ 0.0000000000 0.0000000000 -0.3700000000]
145 }
146 )
147 Atomic Masses:
148 1.00783 1.00783
149
150 Bonds:
151 STRE s1 0.74000 1 2 H-H
152
153 SymmMolecularCoor Parameters:
154 change_coordinates = no
155 transform_hessian = yes
156 max_kappa2 = 10.000000
157
158 GaussianBasisSet:
159 nbasis = 2
160 nshell = 2
161 nprim = 4
162 name = "STO-2G"
163 Natural Population Analysis:
164 n atom charge ne(S)
165 1 H 0.000000 1.000000
166 2 H 0.000000 1.000000
167
168 SCF Parameters:
169 maxiter = 40
170 density_reset_frequency = 10
171 level_shift = 0.000000
172
173 CLSCF Parameters:
174 charge = 0.0000000000
175 ndocc = 1
176 docc = [ 1 0 0 0 0 0 0 0 ]
177
178 The following keywords in "basis1_h2scfsto2gd2h.in" were ignored:
179 mpqc:mole:guess_wavefunction:multiplicity
180 mpqc:mole:multiplicity
181
182 CPU Wall
183mpqc: 0.06 0.07
184 NAO: 0.00 0.00
185 calc: 0.00 0.01
186 compute gradient: 0.00 0.00
187 nuc rep: 0.00 0.00
188 one electron gradient: 0.00 0.00
189 overlap gradient: 0.00 0.00
190 two electron gradient: 0.00 0.00
191 contribution: 0.00 0.00
192 start thread: 0.00 0.00
193 stop thread: 0.00 0.00
194 setup: 0.00 0.00
195 vector: 0.00 0.00
196 density: 0.00 0.00
197 evals: 0.00 0.00
198 extrap: 0.00 0.00
199 fock: 0.00 0.00
200 accum: 0.00 0.00
201 ao_gmat: 0.00 0.00
202 start thread: 0.00 0.00
203 stop thread: 0.00 0.00
204 init pmax: 0.00 0.00
205 local data: 0.00 0.00
206 setup: 0.00 0.00
207 sum: 0.00 0.00
208 symm: 0.00 0.00
209 input: 0.05 0.06
210 vector: 0.00 0.00
211 density: 0.00 0.00
212 evals: 0.00 0.00
213 extrap: 0.00 0.00
214 fock: 0.00 0.00
215 accum: 0.00 0.00
216 ao_gmat: 0.00 0.00
217 start thread: 0.00 0.00
218 stop thread: 0.00 0.00
219 init pmax: 0.00 0.00
220 local data: 0.00 0.00
221 setup: 0.00 0.00
222 sum: 0.00 0.00
223 symm: 0.00 0.00
224
225 End Time: Sun Jan 9 18:46:28 2005
226
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