source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_lihscf631gsc2v.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: 7.8 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@n112
7 Start Time: Sun Jan 9 18:47:47 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
18 IntCoorGen: generated 1 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 0 coordinates
22 found 1 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/cljanss/src/SC/lib/basis/6-31gS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 1 1
33 Maximum orthogonalization residual = 1.74886
34 Minimum orthogonalization residual = 0.295158
35 docc = [ 2 0 0 0 ]
36 nbasis = 6
37
38 CLSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 integral intermediate storage = 12398 bytes
45 integral cache = 31987266 bytes
46 nuclear repulsion energy = 1.1339512479
47
48 510 integrals
49 iter 1 energy = -7.8080178810 delta = 4.76115e-01
50 510 integrals
51 iter 2 energy = -7.8570354013 delta = 6.55902e-02
52 510 integrals
53 iter 3 energy = -7.8598570510 delta = 2.25871e-02
54 510 integrals
55 iter 4 energy = -7.8604845032 delta = 1.39619e-02
56 510 integrals
57 iter 5 energy = -7.8605385713 delta = 5.55944e-03
58 510 integrals
59 iter 6 energy = -7.8605386543 delta = 2.20505e-04
60 510 integrals
61 iter 7 energy = -7.8605386556 delta = 2.32220e-05
62
63 HOMO is 2 A1 = -0.301199
64 LUMO is 3 A1 = 0.079500
65
66 total scf energy = -7.8605386556
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 4
71 Using symmetric orthogonalization.
72 n(basis): 10 1 3 3
73 Maximum orthogonalization residual = 4.16412
74 Minimum orthogonalization residual = 0.00669819
75 The number of electrons in the projected density = 3.98674
76
77 docc = [ 2 0 0 0 ]
78 nbasis = 17
79
80 Molecular formula HLi
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_lihscf631gsc2v
85 restart_file = basis1_lihscf631gsc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96
97 SCF::compute: energy accuracy = 1.0000000e-08
98
99 integral intermediate storage = 110517 bytes
100 integral cache = 31887035 bytes
101 nuclear repulsion energy = 1.1339512479
102
103 17913 integrals
104 iter 1 energy = -7.9609958007 delta = 1.78311e-01
105 17913 integrals
106 iter 2 energy = -7.9716875394 delta = 3.07247e-02
107 17913 integrals
108 iter 3 energy = -7.9721699031 delta = 5.36616e-03
109 17913 integrals
110 iter 4 energy = -7.9721920123 delta = 1.04223e-03
111 17913 integrals
112 iter 5 energy = -7.9721933350 delta = 1.60187e-04
113 17913 integrals
114 iter 6 energy = -7.9721936208 delta = 8.74245e-05
115 17913 integrals
116 iter 7 energy = -7.9721936257 delta = 1.13222e-05
117 17913 integrals
118 iter 8 energy = -7.9721936257 delta = 5.15610e-07
119 17913 integrals
120 iter 9 energy = -7.9721936257 delta = 2.68758e-07
121
122 HOMO is 2 A1 = -0.310572
123 LUMO is 3 A1 = 0.012261
124
125 total scf energy = -7.9721936257
126
127 SCF::compute: gradient accuracy = 1.0000000e-06
128
129 Total Gradient:
130 1 Li 0.0000000000 0.0000000000 -0.0445142111
131 2 H 0.0000000000 0.0000000000 0.0445142111
132Value of the MolecularEnergy: -7.9721936257
133
134
135 Gradient of the MolecularEnergy:
136 1 -0.0445142111
137
138 Function Parameters:
139 value_accuracy = 7.905777e-09 (1.000000e-08) (computed)
140 gradient_accuracy = 7.905777e-07 (1.000000e-06) (computed)
141 hessian_accuracy = 0.000000e+00 (1.000000e-04)
142
143 Molecular Coordinates:
144 IntMolecularCoor Parameters:
145 update_bmat = no
146 scale_bonds = 1.0000000000
147 scale_bends = 1.0000000000
148 scale_tors = 1.0000000000
149 scale_outs = 1.0000000000
150 symmetry_tolerance = 1.000000e-05
151 simple_tolerance = 1.000000e-03
152 coordinate_tolerance = 1.000000e-07
153 have_fixed_values = 0
154 max_update_steps = 100
155 max_update_disp = 0.500000
156 have_fixed_values = 0
157
158 Molecular formula: HLi
159 molecule<Molecule>: (
160 symmetry = c2v
161 unit = "angstrom"
162 { n atoms geometry }={
163 1 Li [ 0.0000000000 0.0000000000 0.7000000000]
164 2 H [ 0.0000000000 0.0000000000 -0.7000000000]
165 }
166 )
167 Atomic Masses:
168 7.01600 1.00783
169
170 Bonds:
171 STRE s1 1.40000 1 2 Li-H
172
173 SymmMolecularCoor Parameters:
174 change_coordinates = no
175 transform_hessian = yes
176 max_kappa2 = 10.000000
177
178 GaussianBasisSet:
179 nbasis = 17
180 nshell = 6
181 nprim = 15
182 name = "6-31G*"
183 Natural Population Analysis:
184 n atom charge ne(S) ne(P) ne(D)
185 1 Li 0.759122 2.211260 0.029576 0.000042
186 2 H -0.759122 1.759122
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 2
196 docc = [ 2 0 0 0 ]
197
198 The following keywords in "basis1_lihscf631gsc2v.in" were ignored:
199 mpqc:mole:guess_wavefunction:multiplicity
200 mpqc:mole:multiplicity
201
202 CPU Wall
203mpqc: 0.17 0.19
204 NAO: 0.00 0.01
205 calc: 0.07 0.08
206 compute gradient: 0.02 0.02
207 nuc rep: 0.00 0.00
208 one electron gradient: 0.01 0.00
209 overlap gradient: 0.00 0.00
210 two electron gradient: 0.01 0.02
211 contribution: 0.00 0.01
212 start thread: 0.00 0.01
213 stop thread: 0.00 0.00
214 setup: 0.01 0.01
215 vector: 0.05 0.05
216 density: 0.00 0.00
217 evals: 0.00 0.00
218 extrap: 0.01 0.01
219 fock: 0.04 0.03
220 accum: 0.00 0.00
221 ao_gmat: 0.02 0.01
222 start thread: 0.02 0.01
223 stop thread: 0.00 0.00
224 init pmax: 0.00 0.00
225 local data: 0.00 0.00
226 setup: 0.00 0.01
227 sum: 0.00 0.00
228 symm: 0.02 0.01
229 input: 0.09 0.11
230 vector: 0.02 0.02
231 density: 0.00 0.00
232 evals: 0.01 0.00
233 extrap: 0.00 0.00
234 fock: 0.01 0.01
235 accum: 0.00 0.00
236 ao_gmat: 0.00 0.00
237 start thread: 0.00 0.00
238 stop thread: 0.00 0.00
239 init pmax: 0.00 0.00
240 local data: 0.00 0.00
241 setup: 0.01 0.00
242 sum: 0.00 0.00
243 symm: 0.00 0.00
244
245 End Time: Sun Jan 9 18:47:48 2005
246
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