source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_lihscf631ppgc2v.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: 7.9 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n108
7 Start Time: Sun Jan 9 18:47:13 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/6-31PPg.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 0 3 3
73 Maximum orthogonalization residual = 4.05538
74 Minimum orthogonalization residual = 0.0056594
75 The number of electrons in the projected density = 3.98724
76
77 docc = [ 2 0 0 0 ]
78 nbasis = 16
79
80 Molecular formula HLi
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_lihscf631ppgc2v
85 restart_file = basis1_lihscf631ppgc2v.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 = 22252 bytes
100 integral cache = 31975572 bytes
101 nuclear repulsion energy = 1.1339512479
102
103 12727 integrals
104 iter 1 energy = -7.9618857881 delta = 1.86213e-01
105 12727 integrals
106 iter 2 energy = -7.9713272622 delta = 3.23582e-02
107 12727 integrals
108 iter 3 energy = -7.9718842274 delta = 1.68788e-02
109 12727 integrals
110 iter 4 energy = -7.9719191072 delta = 7.45022e-03
111 12727 integrals
112 iter 5 energy = -7.9719203615 delta = 1.29005e-03
113 12727 integrals
114 iter 6 energy = -7.9719204348 delta = 5.06799e-05
115 12727 integrals
116 iter 7 energy = -7.9719204523 delta = 3.04565e-05
117 12727 integrals
118 iter 8 energy = -7.9719204526 delta = 4.21486e-06
119 12727 integrals
120 iter 9 energy = -7.9719204526 delta = 6.37742e-07
121 12727 integrals
122 iter 10 energy = -7.9719204526 delta = 3.70387e-08
123
124 HOMO is 2 A1 = -0.311813
125 LUMO is 3 A1 = -0.005344
126
127 total scf energy = -7.9719204526
128
129 SCF::compute: gradient accuracy = 1.0000000e-06
130
131 Total Gradient:
132 1 Li 0.0000000000 0.0000000000 -0.0443445336
133 2 H 0.0000000000 0.0000000000 0.0443445336
134Value of the MolecularEnergy: -7.9719204526
135
136
137 Gradient of the MolecularEnergy:
138 1 -0.0443445336
139
140 Function Parameters:
141 value_accuracy = 4.198367e-09 (1.000000e-08) (computed)
142 gradient_accuracy = 4.198367e-07 (1.000000e-06) (computed)
143 hessian_accuracy = 0.000000e+00 (1.000000e-04)
144
145 Molecular Coordinates:
146 IntMolecularCoor Parameters:
147 update_bmat = no
148 scale_bonds = 1.0000000000
149 scale_bends = 1.0000000000
150 scale_tors = 1.0000000000
151 scale_outs = 1.0000000000
152 symmetry_tolerance = 1.000000e-05
153 simple_tolerance = 1.000000e-03
154 coordinate_tolerance = 1.000000e-07
155 have_fixed_values = 0
156 max_update_steps = 100
157 max_update_disp = 0.500000
158 have_fixed_values = 0
159
160 Molecular formula: HLi
161 molecule<Molecule>: (
162 symmetry = c2v
163 unit = "angstrom"
164 { n atoms geometry }={
165 1 Li [ 0.0000000000 0.0000000000 0.7000000000]
166 2 H [ 0.0000000000 0.0000000000 -0.7000000000]
167 }
168 )
169 Atomic Masses:
170 7.01600 1.00783
171
172 Bonds:
173 STRE s1 1.40000 1 2 Li-H
174
175 SymmMolecularCoor Parameters:
176 change_coordinates = no
177 transform_hessian = yes
178 max_kappa2 = 10.000000
179
180 GaussianBasisSet:
181 nbasis = 16
182 nshell = 7
183 nprim = 16
184 name = "6-31++G"
185 Natural Population Analysis:
186 n atom charge ne(S) ne(P)
187 1 Li 0.846222 2.135557 0.018221
188 2 H -0.846222 1.846222
189
190 SCF Parameters:
191 maxiter = 40
192 density_reset_frequency = 10
193 level_shift = 0.000000
194
195 CLSCF Parameters:
196 charge = 0.0000000000
197 ndocc = 2
198 docc = [ 2 0 0 0 ]
199
200 The following keywords in "basis1_lihscf631ppgc2v.in" were ignored:
201 mpqc:mole:guess_wavefunction:multiplicity
202 mpqc:mole:multiplicity
203
204 CPU Wall
205mpqc: 0.17 0.17
206 NAO: 0.01 0.01
207 calc: 0.08 0.08
208 compute gradient: 0.03 0.02
209 nuc rep: 0.00 0.00
210 one electron gradient: 0.00 0.00
211 overlap gradient: 0.01 0.00
212 two electron gradient: 0.02 0.02
213 contribution: 0.01 0.01
214 start thread: 0.01 0.01
215 stop thread: 0.00 0.00
216 setup: 0.01 0.01
217 vector: 0.05 0.06
218 density: 0.00 0.00
219 evals: 0.00 0.00
220 extrap: 0.01 0.01
221 fock: 0.04 0.04
222 accum: 0.00 0.00
223 ao_gmat: 0.02 0.02
224 start thread: 0.02 0.01
225 stop thread: 0.00 0.00
226 init pmax: 0.00 0.00
227 local data: 0.00 0.00
228 setup: 0.01 0.01
229 sum: 0.00 0.00
230 symm: 0.01 0.01
231 input: 0.08 0.08
232 vector: 0.02 0.02
233 density: 0.00 0.00
234 evals: 0.00 0.00
235 extrap: 0.00 0.00
236 fock: 0.02 0.01
237 accum: 0.00 0.00
238 ao_gmat: 0.01 0.00
239 start thread: 0.01 0.00
240 stop thread: 0.00 0.00
241 init pmax: 0.00 0.00
242 local data: 0.00 0.00
243 setup: 0.01 0.00
244 sum: 0.00 0.00
245 symm: 0.00 0.00
246
247 End Time: Sun Jan 9 18:47:13 2005
248
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