source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/basis1_lihscf631ppgsc2v.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: 8.0 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@n114
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/6-31PPgS.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): 13 1 4 4
73 Maximum orthogonalization residual = 5.16524
74 Minimum orthogonalization residual = 0.00326675
75 The number of electrons in the projected density = 3.98771
76
77 docc = [ 2 0 0 0 ]
78 nbasis = 22
79
80 Molecular formula HLi
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = basis1_lihscf631ppgsc2v
85 restart_file = basis1_lihscf631ppgsc2v.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 = 114132 bytes
100 integral cache = 31881820 bytes
101 nuclear repulsion energy = 1.1339512479
102
103 43351 integrals
104 iter 1 energy = -7.9608258120 delta = 1.43964e-01
105 43351 integrals
106 iter 2 energy = -7.9727291917 delta = 3.23425e-02
107 43351 integrals
108 iter 3 energy = -7.9733918296 delta = 1.13638e-02
109 43351 integrals
110 iter 4 energy = -7.9734403432 delta = 5.63359e-03
111 43351 integrals
112 iter 5 energy = -7.9734426410 delta = 1.62469e-03
113 43351 integrals
114 iter 6 energy = -7.9734427054 delta = 1.08169e-04
115 43351 integrals
116 iter 7 energy = -7.9734427223 delta = 2.10219e-05
117 43351 integrals
118 iter 8 energy = -7.9734427229 delta = 5.49736e-06
119 43351 integrals
120 iter 9 energy = -7.9734427229 delta = 5.19718e-07
121 43351 integrals
122 iter 10 energy = -7.9734427229 delta = 1.06687e-07
123 43351 integrals
124 iter 11 energy = -7.9734427229 delta = 2.70796e-08
125
126 HOMO is 2 A1 = -0.311467
127 LUMO is 3 A1 = -0.005482
128
129 total scf energy = -7.9734427229
130
131 SCF::compute: gradient accuracy = 1.0000000e-06
132
133 Total Gradient:
134 1 Li 0.0000000000 0.0000000000 -0.0445217022
135 2 H 0.0000000000 0.0000000000 0.0445217022
136Value of the MolecularEnergy: -7.9734427229
137
138
139 Gradient of the MolecularEnergy:
140 1 -0.0445217022
141
142 Function Parameters:
143 value_accuracy = 1.470651e-09 (1.000000e-08) (computed)
144 gradient_accuracy = 1.470651e-07 (1.000000e-06) (computed)
145 hessian_accuracy = 0.000000e+00 (1.000000e-04)
146
147 Molecular Coordinates:
148 IntMolecularCoor Parameters:
149 update_bmat = no
150 scale_bonds = 1.0000000000
151 scale_bends = 1.0000000000
152 scale_tors = 1.0000000000
153 scale_outs = 1.0000000000
154 symmetry_tolerance = 1.000000e-05
155 simple_tolerance = 1.000000e-03
156 coordinate_tolerance = 1.000000e-07
157 have_fixed_values = 0
158 max_update_steps = 100
159 max_update_disp = 0.500000
160 have_fixed_values = 0
161
162 Molecular formula: HLi
163 molecule<Molecule>: (
164 symmetry = c2v
165 unit = "angstrom"
166 { n atoms geometry }={
167 1 Li [ 0.0000000000 0.0000000000 0.7000000000]
168 2 H [ 0.0000000000 0.0000000000 -0.7000000000]
169 }
170 )
171 Atomic Masses:
172 7.01600 1.00783
173
174 Bonds:
175 STRE s1 1.40000 1 2 Li-H
176
177 SymmMolecularCoor Parameters:
178 change_coordinates = no
179 transform_hessian = yes
180 max_kappa2 = 10.000000
181
182 GaussianBasisSet:
183 nbasis = 22
184 nshell = 8
185 nprim = 17
186 name = "6-31++G*"
187 Natural Population Analysis:
188 n atom charge ne(S) ne(P) ne(D)
189 1 Li 0.847876 2.134567 0.017364 0.000193
190 2 H -0.847876 1.847876
191
192 SCF Parameters:
193 maxiter = 40
194 density_reset_frequency = 10
195 level_shift = 0.000000
196
197 CLSCF Parameters:
198 charge = 0.0000000000
199 ndocc = 2
200 docc = [ 2 0 0 0 ]
201
202 The following keywords in "basis1_lihscf631ppgsc2v.in" were ignored:
203 mpqc:mole:guess_wavefunction:multiplicity
204 mpqc:mole:multiplicity
205
206 CPU Wall
207mpqc: 0.21 0.24
208 NAO: 0.01 0.01
209 calc: 0.12 0.12
210 compute gradient: 0.03 0.03
211 nuc rep: 0.00 0.00
212 one electron gradient: 0.00 0.00
213 overlap gradient: 0.00 0.00
214 two electron gradient: 0.03 0.03
215 contribution: 0.01 0.01
216 start thread: 0.01 0.01
217 stop thread: 0.00 0.00
218 setup: 0.02 0.01
219 vector: 0.09 0.09
220 density: 0.00 0.00
221 evals: 0.01 0.01
222 extrap: 0.01 0.01
223 fock: 0.07 0.06
224 accum: 0.00 0.00
225 ao_gmat: 0.04 0.03
226 start thread: 0.04 0.03
227 stop thread: 0.00 0.00
228 init pmax: 0.00 0.00
229 local data: 0.00 0.00
230 setup: 0.01 0.01
231 sum: 0.00 0.00
232 symm: 0.01 0.02
233 input: 0.08 0.11
234 vector: 0.02 0.02
235 density: 0.00 0.00
236 evals: 0.01 0.00
237 extrap: 0.00 0.00
238 fock: 0.00 0.01
239 accum: 0.00 0.00
240 ao_gmat: 0.00 0.00
241 start thread: 0.00 0.00
242 stop thread: 0.00 0.00
243 init pmax: 0.00 0.00
244 local data: 0.00 0.00
245 setup: 0.00 0.00
246 sum: 0.00 0.00
247 symm: 0.00 0.00
248
249 End Time: Sun Jan 9 18:47:13 2005
250
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