source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_h2scfpc3d2h.out

Candidate_v1.6.1
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: 7.4 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n92
7 Start Time: Sun Jan 9 18:46:31 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/pc-3.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): 15 3 8 8 3 15 8 8
67 Maximum orthogonalization residual = 6.17482
68 Minimum orthogonalization residual = 0.000266171
69 The number of electrons in the projected density = 1.99971
70
71 docc = [ 1 0 0 0 0 0 0 0 ]
72 nbasis = 68
73
74 Molecular formula H2
75
76 MPQC options:
77 matrixkit = <ReplSCMatrixKit>
78 filename = basis1_h2scfpc3d2h
79 restart_file = basis1_h2scfpc3d2h.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 = 673492 bytes
94 integral cache = 31288972 bytes
95 nuclear repulsion energy = 0.7151043905
96
97 1522546 integrals
98 iter 1 energy = -1.1254937667 delta = 7.37247e-03
99 1529566 integrals
100 iter 2 energy = -1.1333320316 delta = 9.40973e-04
101 1529566 integrals
102 iter 3 energy = -1.1336126257 delta = 2.69286e-04
103 1529566 integrals
104 iter 4 energy = -1.1336203333 delta = 7.27174e-05
105 1529566 integrals
106 iter 5 energy = -1.1336204729 delta = 1.09503e-05
107 1529566 integrals
108 iter 6 energy = -1.1336204733 delta = 5.77291e-07
109 1529566 integrals
110 iter 7 energy = -1.1336204733 delta = 3.65951e-08
111
112 HOMO is 1 Ag = -0.594908
113 LUMO is 1 B1u = 0.090757
114
115 total scf energy = -1.1336204733
116
117 SCF::compute: gradient accuracy = 1.0000000e-06
118
119 Total Gradient:
120 1 H 0.0000000000 0.0000000000 0.0047657597
121 2 H 0.0000000000 0.0000000000 -0.0047657597
122Value of the MolecularEnergy: -1.1336204733
123
124
125 Gradient of the MolecularEnergy:
126 1 0.0047657597
127
128 Function Parameters:
129 value_accuracy = 4.359976e-09 (1.000000e-08) (computed)
130 gradient_accuracy = 4.359976e-07 (1.000000e-06) (computed)
131 hessian_accuracy = 0.000000e+00 (1.000000e-04)
132
133 Molecular Coordinates:
134 IntMolecularCoor Parameters:
135 update_bmat = no
136 scale_bonds = 1.0000000000
137 scale_bends = 1.0000000000
138 scale_tors = 1.0000000000
139 scale_outs = 1.0000000000
140 symmetry_tolerance = 1.000000e-05
141 simple_tolerance = 1.000000e-03
142 coordinate_tolerance = 1.000000e-07
143 have_fixed_values = 0
144 max_update_steps = 100
145 max_update_disp = 0.500000
146 have_fixed_values = 0
147
148 Molecular formula: H2
149 molecule<Molecule>: (
150 symmetry = d2h
151 unit = "angstrom"
152 { n atoms geometry }={
153 1 H [ 0.0000000000 0.0000000000 0.3700000000]
154 2 H [ 0.0000000000 0.0000000000 -0.3700000000]
155 }
156 )
157 Atomic Masses:
158 1.00783 1.00783
159
160 Bonds:
161 STRE s1 0.74000 1 2 H-H
162
163 SymmMolecularCoor Parameters:
164 change_coordinates = no
165 transform_hessian = yes
166 max_kappa2 = 10.000000
167
168 GaussianBasisSet:
169 nbasis = 68
170 nshell = 24
171 nprim = 32
172 name = "pc-3"
173 Natural Population Analysis:
174 n atom charge ne(S) ne(P) ne(D) ne(F)
175 1 H 0.000000 0.997943 0.001776 0.000230 0.000052
176 2 H -0.000000 0.997943 0.001776 0.000230 0.000052
177
178 SCF Parameters:
179 maxiter = 40
180 density_reset_frequency = 10
181 level_shift = 0.000000
182
183 CLSCF Parameters:
184 charge = 0.0000000000
185 ndocc = 1
186 docc = [ 1 0 0 0 0 0 0 0 ]
187
188 The following keywords in "basis1_h2scfpc3d2h.in" were ignored:
189 mpqc:mole:guess_wavefunction:multiplicity
190 mpqc:mole:multiplicity
191
192 CPU Wall
193mpqc: 2.74 2.78
194 NAO: 0.08 0.08
195 calc: 2.56 2.57
196 compute gradient: 1.02 1.02
197 nuc rep: 0.00 0.00
198 one electron gradient: 0.05 0.05
199 overlap gradient: 0.02 0.03
200 two electron gradient: 0.95 0.95
201 contribution: 0.83 0.83
202 start thread: 0.83 0.83
203 stop thread: 0.00 0.00
204 setup: 0.12 0.12
205 vector: 1.54 1.54
206 density: 0.00 0.00
207 evals: 0.01 0.01
208 extrap: 0.01 0.01
209 fock: 1.49 1.49
210 accum: 0.00 0.00
211 ao_gmat: 1.30 1.31
212 start thread: 1.30 1.31
213 stop thread: 0.00 0.00
214 init pmax: 0.00 0.00
215 local data: 0.02 0.01
216 setup: 0.07 0.08
217 sum: 0.00 0.00
218 symm: 0.10 0.09
219 input: 0.10 0.13
220 vector: 0.00 0.00
221 density: 0.00 0.00
222 evals: 0.00 0.00
223 extrap: 0.00 0.00
224 fock: 0.00 0.00
225 accum: 0.00 0.00
226 ao_gmat: 0.00 0.00
227 start thread: 0.00 0.00
228 stop thread: 0.00 0.00
229 init pmax: 0.00 0.00
230 local data: 0.00 0.00
231 setup: 0.00 0.00
232 sum: 0.00 0.00
233 symm: 0.00 0.00
234
235 End Time: Sun Jan 9 18:46:34 2005
236
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