source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_dh2ub3lyp6311gssd2h.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: 8.8 KB
RevLine 
[0b990d]1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.1.0-alpha-gcc3
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@aros.ca.sandia.gov
7 Start Time: Sun Apr 7 06:24:14 2002
8
9 Using ProcMessageGrp for message passing (number of nodes = 1).
10 Using PthreadThreadGrp for threading (number of threads = 2).
11 Using ProcMemoryGrp for distributed shared memory.
12 Total number of processors = 2
13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv.
14 WARNING: two unbound groups of atoms
15 consider using extra_bonds input
16
17 adding bond between 1 and 2
18
19 IntCoorGen: generated 1 coordinates.
20 Forming optimization coordinates:
21 SymmMolecularCoor::form_variable_coordinates()
22 expected 0 coordinates
23 found 1 variable coordinates
24 found 0 constant coordinates
25 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
26 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
27
28 USCF::init: total charge = 0
29
30 Starting from core Hamiltonian guess
31
32 Using symmetric orthogonalization.
33 n(SO): 1 0 0 0 0 1 0 0
34 Maximum orthogonalization residual = 1
35 Minimum orthogonalization residual = 1
36 alpha = [ 1 0 0 0 0 1 0 0 ]
37 beta = [ 0 0 0 0 0 0 0 0 ]
38
39 USCF::init: total charge = 0
40
41 Projecting guess wavefunction into the present basis set
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 nuclear repulsion energy = 0.0264588624
46
47 iter 1 energy = -0.9331636991 delta = 8.16497e-01
48
49 <S^2>exact = 2.000000
50 <S^2> = 2.000000
51
52 total scf energy = -0.9331636991
53
54 Projecting the guess density.
55
56 The number of electrons in the guess density = 2
57 Using symmetric orthogonalization.
58 n(SO): 4 0 1 1 0 4 1 1
59 Maximum orthogonalization residual = 2.26144
60 Minimum orthogonalization residual = 0.109211
61 The number of electrons in the projected density = 1.99895
62
63 Projecting the guess density.
64
65 The number of electrons in the guess density = 0
66 The number of electrons in the projected density = 0
67
68 alpha = [ 1 0 0 0 0 1 0 0 ]
69 beta = [ 0 0 0 0 0 0 0 0 ]
70
71 Molecular formula H2
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = uscf_dh2ub3lyp6311gssd2h
76 restart_file = uscf_dh2ub3lyp6311gssd2h.ckpt
77 restart = no
78 checkpoint = no
79 savestate = no
80 do_energy = yes
81 do_gradient = yes
82 optimize = no
83 write_pdb = no
84 print_mole = yes
85 print_timings = yes
86
87 SCF::compute: energy accuracy = 1.0000000e-08
88
89 Initializing ShellExtent
90 nshell = 8
91 ncell = 102675
92 ave nsh/cell = 0.724899
93 max nsh/cell = 4
94 nuclear repulsion energy = 0.0264588624
95
96 Total integration points = 2686
97 Integrated electron density error = -0.000003912326
98 iter 1 energy = -0.9462705057 delta = 6.84658e-02
99 Total integration points = 2686
100 Integrated electron density error = -0.000007679219
101 iter 2 energy = -1.0003845962 delta = 2.40780e-02
102 Total integration points = 7430
103 Integrated electron density error = -0.000000451151
104 iter 3 energy = -1.0039170071 delta = 9.59201e-03
105 Total integration points = 7430
106 Integrated electron density error = -0.000000462068
107 iter 4 energy = -1.0042750727 delta = 3.77587e-03
108 Total integration points = 7430
109 Integrated electron density error = -0.000000465246
110 iter 5 energy = -1.0043083796 delta = 1.19183e-03
111 Total integration points = 16162
112 Integrated electron density error = 0.000001958028
113 iter 6 energy = -1.0043117073 delta = 3.60521e-04
114 Total integration points = 16162
115 Integrated electron density error = 0.000001965914
116 iter 7 energy = -1.0043120005 delta = 1.10100e-04
117 Total integration points = 30362
118 Integrated electron density error = -0.000000406605
119 iter 8 energy = -1.0043118255 delta = 3.35759e-05
120 Total integration points = 30362
121 Integrated electron density error = -0.000000406250
122 iter 9 energy = -1.0043118280 delta = 1.02377e-05
123 Total integration points = 30362
124 Integrated electron density error = -0.000000406208
125 iter 10 energy = -1.0043118282 delta = 3.11021e-06
126 Total integration points = 30362
127 Integrated electron density error = -0.000000406213
128 iter 11 energy = -1.0043118283 delta = 8.84817e-07
129 Total integration points = 30362
130 Integrated electron density error = -0.000000406214
131 iter 12 energy = -1.0043118283 delta = 2.72868e-07
132 Total integration points = 30362
133 Integrated electron density error = -0.000000406214
134 iter 13 energy = -1.0043118283 delta = 8.37068e-08
135 Total integration points = 30362
136 Integrated electron density error = -0.000000406213
137 iter 14 energy = -1.0043118283 delta = 2.56400e-08
138
139 <S^2>exact = 2.000000
140 <S^2> = 2.000000
141
142 total scf energy = -1.0043118283
143
144 SCF::compute: gradient accuracy = 1.0000000e-06
145
146 Initializing ShellExtent
147 nshell = 8
148 ncell = 102675
149 ave nsh/cell = 0.724899
150 max nsh/cell = 4
151 Total integration points = 30362
152 Integrated electron density error = -0.000000407354
153 Total Gradient:
154 1 H 0.0000000000 0.0000000000 -0.0000000081
155 2 H -0.0000000000 -0.0000000000 0.0000000081
156
157 Value of the MolecularEnergy: -1.0043118283
158
159
160 Gradient of the MolecularEnergy:
161 1 -0.0000000081
162
163 Unrestricted Kohn-Sham (UKS) Parameters:
164 Function Parameters:
165 value_accuracy = 7.848980e-09 (1.000000e-08) (computed)
166 gradient_accuracy = 7.848980e-07 (1.000000e-06) (computed)
167 hessian_accuracy = 0.000000e+00 (1.000000e-04)
168
169 Molecular Coordinates:
170 IntMolecularCoor Parameters:
171 update_bmat = no
172 scale_bonds = 1.0000000000
173 scale_bends = 1.0000000000
174 scale_tors = 1.0000000000
175 scale_outs = 1.0000000000
176 symmetry_tolerance = 1.000000e-05
177 simple_tolerance = 1.000000e-03
178 coordinate_tolerance = 1.000000e-07
179 have_fixed_values = 0
180 max_update_steps = 100
181 max_update_disp = 0.500000
182 have_fixed_values = 0
183
184 Molecular formula: H2
185 molecule<Molecule>: (
186 symmetry = d2h
187 unit = "angstrom"
188 { n atoms geometry }={
189 1 H [ 0.0000000000 0.0000000000 10.0000000000]
190 2 H [ 0.0000000000 0.0000000000 -10.0000000000]
191 }
192 )
193 Atomic Masses:
194 1.00783 1.00783
195
196 Bonds:
197 STRE s1 19.99999 1 2 H-H
198
199 SymmMolecularCoor Parameters:
200 change_coordinates = no
201 transform_hessian = yes
202 max_kappa2 = 10.000000
203
204 GaussianBasisSet:
205 nbasis = 12
206 nshell = 8
207 nprim = 12
208 name = "6-311G**"
209 Natural Population Analysis:
210 n atom charge ne(S) ne(P)
211 1 H 0.000000 1.000000 -0.000000
212 2 H 0.000000 1.000000 -0.000000
213
214 SCF Parameters:
215 maxiter = 100
216 density_reset_frequency = 10
217 level_shift = 0.250000
218
219 UnrestrictedSCF Parameters:
220 charge = 0.0000000000
221 nalpha = 2
222 nbeta = 0
223 alpha = [ 1 0 0 0 0 1 0 0 ]
224 beta = [ 0 0 0 0 0 0 0 0 ]
225
226 Functional:
227 Standard Density Functional: B3LYP
228 Sum of Functionals:
229 +0.8000000000000000
230 Object of type SlaterXFunctional
231 +0.7200000000000000
232 Object of type Becke88XFunctional
233 +0.1900000000000000
234 Object of type VWN1LCFunctional
235 +0.8100000000000001
236 Object of type LYPCFunctional
237 Integrator:
238 RadialAngularIntegrator:
239 Pruned fine grid employed
240 CPU Wall
241mpqc: 3.63 4.21
242 NAO: 0.02 0.02
243 calc: 3.43 4.00
244 compute gradient: 0.46 0.61
245 nuc rep: 0.00 0.00
246 one electron gradient: 0.00 0.01
247 overlap gradient: 0.01 0.01
248 two electron gradient: 0.45 0.60
249 grad: 0.45 0.60
250 integrate: 0.23 0.38
251 two-body: 0.02 0.01
252 vector: 2.97 3.38
253 density: 0.00 0.01
254 evals: 0.01 0.02
255 extrap: 0.07 0.04
256 fock: 2.68 3.09
257 integrate: 2.31 2.72
258 start thread: 0.00 0.01
259 stop thread: 0.00 0.00
260 input: 0.18 0.20
261 vector: 0.01 0.01
262 density: 0.00 0.00
263 evals: 0.00 0.00
264 extrap: 0.01 0.00
265 fock: 0.00 0.01
266 start thread: 0.00 0.00
267 stop thread: 0.00 0.00
268
269 End Time: Sun Apr 7 06:24:19 2002
270
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