source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_dh2ukmlyp6311gssd2h.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: 9.3 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.1-beta
4
5 Machine: x86_64-unknown-linux-gnu
6 User: mlleinin@pulsar
7 Start Time: Tue Feb 21 01:17:50 2006
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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/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/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
29 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
30
31 USCF::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
38 Minimum orthogonalization residual = 1
39 alpha = [ 1 0 0 0 0 1 0 0 ]
40 beta = [ 0 0 0 0 0 0 0 0 ]
41
42 USCF::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 nuclear repulsion energy = 0.0264588624
49
50 Beginning iterations. Basis is STO-3G.
51 2 integrals
52 iter 1 energy = -0.9331636991 delta = 8.16497e-01
53
54 <S^2>exact = 2.000000
55 <S^2> = 2.000000
56
57 total scf energy = -0.9331636991
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 2
62 Using symmetric orthogonalization.
63 n(basis): 4 0 1 1 0 4 1 1
64 Maximum orthogonalization residual = 2.26144
65 Minimum orthogonalization residual = 0.109211
66 The number of electrons in the projected density = 1.99895
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 0
71 The number of electrons in the projected density = 0
72
73 alpha = [ 1 0 0 0 0 1 0 0 ]
74 beta = [ 0 0 0 0 0 0 0 0 ]
75
76 Molecular formula H2
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = ./uscf_dh2ukmlyp6311gssd2h
81 restart_file = ./uscf_dh2ukmlyp6311gssd2h.ckpt
82 restart = no
83 checkpoint = no
84 savestate = no
85 do_energy = yes
86 do_gradient = yes
87 optimize = no
88 write_pdb = no
89 print_mole = yes
90 print_timings = yes
91
92 SCF::compute: energy accuracy = 1.0000000e-08
93
94 nuclear repulsion energy = 0.0264588624
95
96 Beginning iterations. Basis is 6-311G**.
97 312 integrals
98 Total integration points = 2646
99 Integrated electron density error = -0.000003912326
100 iter 1 energy = -0.9426117925 delta = 6.84658e-02
101 312 integrals
102 Total integration points = 2646
103 Integrated electron density error = -0.000006728287
104 iter 2 energy = -0.9965622041 delta = 1.93989e-02
105 312 integrals
106 Total integration points = 2646
107 Integrated electron density error = -0.000008478063
108 iter 3 energy = -1.0034239343 delta = 1.06520e-02
109 312 integrals
110 Total integration points = 7430
111 Integrated electron density error = -0.000000453102
112 iter 4 energy = -1.0045421832 delta = 6.28578e-03
113 312 integrals
114 Total integration points = 7430
115 Integrated electron density error = -0.000000454439
116 iter 5 energy = -1.0046499353 delta = 2.21926e-03
117 312 integrals
118 Total integration points = 16026
119 Integrated electron density error = 0.000001901648
120 iter 6 energy = -1.0046575752 delta = 6.01331e-04
121 312 integrals
122 Total integration points = 16026
123 Integrated electron density error = 0.000001912912
124 iter 7 energy = -1.0046581080 delta = 1.60459e-04
125 312 integrals
126 Total integration points = 30362
127 Integrated electron density error = -0.000000395519
128 iter 8 energy = -1.0046580679 delta = 4.25686e-05
129 312 integrals
130 Total integration points = 30362
131 Integrated electron density error = -0.000000395134
132 iter 9 energy = -1.0046580706 delta = 1.12674e-05
133 312 integrals
134 Total integration points = 30362
135 Integrated electron density error = -0.000000395045
136 iter 10 energy = -1.0046580707 delta = 2.97205e-06
137 312 integrals
138 Total integration points = 30362
139 Integrated electron density error = -0.000000395049
140 iter 11 energy = -1.0046580707 delta = 7.58420e-07
141 312 integrals
142 Total integration points = 30362
143 Integrated electron density error = -0.000000395049
144 iter 12 energy = -1.0046580707 delta = 2.01833e-07
145 312 integrals
146 Total integration points = 30362
147 Integrated electron density error = -0.000000395048
148 iter 13 energy = -1.0046580707 delta = 5.36241e-08
149 312 integrals
150 Total integration points = 30362
151 Integrated electron density error = -0.000000395048
152 iter 14 energy = -1.0046580707 delta = 1.41861e-08
153
154 <S^2>exact = 2.000000
155 <S^2> = 2.000000
156
157 total scf energy = -1.0046580707
158
159 SCF::compute: gradient accuracy = 1.0000000e-06
160
161 Total integration points = 30362
162 Integrated electron density error = -0.000000396178
163 Total Gradient:
164 1 H -0.0000000000 -0.0000000000 -0.0000000047
165 2 H 0.0000000000 0.0000000000 0.0000000047
166
167 Value of the MolecularEnergy: -1.0046580707
168
169
170 Gradient of the MolecularEnergy:
171 1 -0.0000000047
172
173 Unrestricted Kohn-Sham (UKS) Parameters:
174 Function Parameters:
175 value_accuracy = 3.747756e-09 (1.000000e-08) (computed)
176 gradient_accuracy = 3.747756e-07 (1.000000e-06) (computed)
177 hessian_accuracy = 0.000000e+00 (1.000000e-04)
178
179 Molecular Coordinates:
180 IntMolecularCoor Parameters:
181 update_bmat = no
182 scale_bonds = 1.0000000000
183 scale_bends = 1.0000000000
184 scale_tors = 1.0000000000
185 scale_outs = 1.0000000000
186 symmetry_tolerance = 1.000000e-05
187 simple_tolerance = 1.000000e-03
188 coordinate_tolerance = 1.000000e-07
189 have_fixed_values = 0
190 max_update_steps = 100
191 max_update_disp = 0.500000
192 have_fixed_values = 0
193
194 Molecular formula: H2
195 molecule<Molecule>: (
196 symmetry = d2h
197 unit = "angstrom"
198 { n atoms geometry }={
199 1 H [ 0.0000000000 0.0000000000 10.0000000000]
200 2 H [ 0.0000000000 0.0000000000 -10.0000000000]
201 }
202 )
203 Atomic Masses:
204 1.00783 1.00783
205
206 Bonds:
207 STRE s1 19.99999 1 2 H-H
208
209 SymmMolecularCoor Parameters:
210 change_coordinates = no
211 transform_hessian = yes
212 max_kappa2 = 10.000000
213
214 Electronic basis:
215 GaussianBasisSet:
216 nbasis = 12
217 nshell = 8
218 nprim = 12
219 name = "6-311G**"
220 Natural Population Analysis:
221 n atom charge ne(S) ne(P)
222 1 H 0.000000 1.000000 0.000000
223 2 H 0.000000 1.000000 0.000000
224
225 SCF Parameters:
226 maxiter = 100
227 density_reset_frequency = 10
228 level_shift = 0.250000
229
230 UnrestrictedSCF Parameters:
231 charge = 0.0000000000
232 nalpha = 2
233 nbeta = 0
234 alpha = [ 1 0 0 0 0 1 0 0 ]
235 beta = [ 0 0 0 0 0 0 0 0 ]
236
237 Functional:
238 Standard Density Functional: KMLYP
239 Sum of Functionals:
240 +0.5570000000000001 Hartree-Fock Exchange
241 +0.4430000000000000
242 Object of type SlaterXFunctional
243 +0.5520000000000000
244 Object of type VWN1LCFunctional
245 +0.4480000000000000
246 Object of type LYPCFunctional
247 Integrator:
248 RadialAngularIntegrator:
249 Pruned fine grid employed
250 CPU Wall
251mpqc: 1.61 1.62
252 NAO: 0.01 0.00
253 calc: 1.55 1.56
254 compute gradient: 0.22 0.22
255 nuc rep: 0.00 0.00
256 one electron gradient: 0.00 0.00
257 overlap gradient: 0.00 0.00
258 two electron gradient: 0.22 0.22
259 grad: 0.22 0.22
260 integrate: 0.17 0.17
261 two-body: 0.00 0.00
262 vector: 1.32 1.33
263 density: 0.00 0.00
264 evals: 0.01 0.01
265 extrap: 0.00 0.01
266 fock: 1.24 1.25
267 integrate: 1.16 1.17
268 start thread: 0.00 0.00
269 stop thread: 0.00 0.00
270 input: 0.05 0.05
271 vector: 0.00 0.00
272 density: 0.00 0.00
273 evals: 0.00 0.00
274 extrap: 0.00 0.00
275 fock: 0.00 0.00
276 start thread: 0.00 0.00
277 stop thread: 0.00 0.00
278
279 End Time: Tue Feb 21 01:17:52 2006
280
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