source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oupw916311gssc2v.out

Candidate_v1.6.1
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: 9.8 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 06:37:35 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
15 IntCoorGen: generated 3 coordinates.
16 Forming optimization coordinates:
17 SymmMolecularCoor::form_variable_coordinates()
18 expected 3 coordinates
19 found 2 variable coordinates
20 found 0 constant coordinates
21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 USCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 alpha = [ 3 0 1 1 ]
33 beta = [ 3 0 1 1 ]
34
35 USCF::init: total charge = 0
36
37 Projecting guess wavefunction into the present basis set
38
39 SCF::compute: energy accuracy = 1.0000000e-06
40
41 nuclear repulsion energy = 9.1571164588
42
43 iter 1 energy = -74.6468200575 delta = 7.47315e-01
44 iter 2 energy = -74.9176265779 delta = 1.87087e-01
45 iter 3 energy = -74.9557846376 delta = 8.27062e-02
46 iter 4 energy = -74.9602947172 delta = 3.46353e-02
47 iter 5 energy = -74.9606660586 delta = 1.05354e-02
48 iter 6 energy = -74.9607011362 delta = 3.50014e-03
49 iter 7 energy = -74.9607024386 delta = 6.78915e-04
50 iter 8 energy = -74.9607024810 delta = 1.19965e-04
51 iter 9 energy = -74.9607024826 delta = 2.31818e-05
52 iter 10 energy = -74.9607024827 delta = 4.51906e-06
53
54 <S^2>exact = 0.000000
55 <S^2> = 0.000000
56
57 total scf energy = -74.9607024827
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 5
62 Using symmetric orthogonalization.
63 n(SO): 14 2 9 5
64 Maximum orthogonalization residual = 4.46641
65 Minimum orthogonalization residual = 0.0188915
66 The number of electrons in the projected density = 4.99569
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 5
71 The number of electrons in the projected density = 4.99569
72
73 alpha = [ 3 0 1 1 ]
74 beta = [ 3 0 1 1 ]
75
76 Molecular formula H2O
77
78 MPQC options:
79 matrixkit = <ReplSCMatrixKit>
80 filename = uscf_h2oupw916311gssc2v
81 restart_file = uscf_h2oupw916311gssc2v.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 Initializing ShellExtent
95 nshell = 13
96 ncell = 54760
97 ave nsh/cell = 1.57922
98 max nsh/cell = 13
99 nuclear repulsion energy = 9.1571164588
100
101 Total integration points = 4049
102 Integrated electron density error = -0.000218405554
103 iter 1 energy = -76.0596542398 delta = 9.87876e-02
104 Total integration points = 4049
105 Integrated electron density error = -0.000210608035
106 iter 2 energy = -76.4086816906 delta = 4.19984e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000009036584
109 iter 3 energy = -76.4146370816 delta = 7.24234e-03
110 Total integration points = 11317
111 Integrated electron density error = -0.000007288346
112 iter 4 energy = -76.4166364607 delta = 3.11404e-03
113 Total integration points = 24639
114 Integrated electron density error = -0.000004379894
115 iter 5 energy = -76.4170449434 delta = 8.22385e-04
116 Total integration points = 24639
117 Integrated electron density error = -0.000004382990
118 iter 6 energy = -76.4170799894 delta = 2.97640e-04
119 Total integration points = 46071
120 Integrated electron density error = 0.000000540425
121 iter 7 energy = -76.4170822350 delta = 7.56528e-05
122 Total integration points = 46071
123 Integrated electron density error = 0.000000540365
124 iter 8 energy = -76.4170823268 delta = 2.56388e-05
125 Total integration points = 46071
126 Integrated electron density error = 0.000000540299
127 iter 9 energy = -76.4170823451 delta = 1.09316e-05
128 Total integration points = 46071
129 Integrated electron density error = 0.000000540277
130 iter 10 energy = -76.4170823488 delta = 4.72954e-06
131 Total integration points = 46071
132 Integrated electron density error = 0.000000540289
133 iter 11 energy = -76.4170823613 delta = 2.08193e-06
134 Total integration points = 46071
135 Integrated electron density error = 0.000000540290
136 iter 12 energy = -76.4170823614 delta = 8.66602e-07
137 Total integration points = 46071
138 Integrated electron density error = 0.000000540295
139 iter 13 energy = -76.4170823614 delta = 3.73986e-07
140 Total integration points = 46071
141 Integrated electron density error = 0.000000540295
142 iter 14 energy = -76.4170823614 delta = 1.69038e-07
143 Total integration points = 46071
144 Integrated electron density error = 0.000000540294
145 iter 15 energy = -76.4170823614 delta = 7.46456e-08
146 Total integration points = 46071
147 Integrated electron density error = 0.000000540294
148 iter 16 energy = -76.4170823614 delta = 3.24550e-08
149 Total integration points = 46071
150 Integrated electron density error = 0.000000540294
151 iter 17 energy = -76.4170823614 delta = 1.40276e-08
152
153 <S^2>exact = 0.000000
154 <S^2> = -0.000000
155
156 total scf energy = -76.4170823614
157
158 SCF::compute: gradient accuracy = 1.0000000e-06
159
160 Initializing ShellExtent
161 nshell = 13
162 ncell = 54760
163 ave nsh/cell = 1.57922
164 max nsh/cell = 13
165 Total integration points = 46071
166 Integrated electron density error = 0.000000540562
167 Total Gradient:
168 1 O 0.0000000000 0.0000000010 -0.0204694357
169 2 H 0.0006454380 -0.0000000005 0.0102347179
170 3 H -0.0006454380 -0.0000000005 0.0102347179
171
172 Value of the MolecularEnergy: -76.4170823614
173
174
175 Gradient of the MolecularEnergy:
176 1 0.0160357458
177 2 0.0071832145
178
179 Unrestricted Kohn-Sham (UKS) Parameters:
180 Function Parameters:
181 value_accuracy = 6.294324e-09 (1.000000e-08) (computed)
182 gradient_accuracy = 6.294324e-07 (1.000000e-06) (computed)
183 hessian_accuracy = 0.000000e+00 (1.000000e-04)
184
185 Molecular Coordinates:
186 IntMolecularCoor Parameters:
187 update_bmat = no
188 scale_bonds = 1.0000000000
189 scale_bends = 1.0000000000
190 scale_tors = 1.0000000000
191 scale_outs = 1.0000000000
192 symmetry_tolerance = 1.000000e-05
193 simple_tolerance = 1.000000e-03
194 coordinate_tolerance = 1.000000e-07
195 have_fixed_values = 0
196 max_update_steps = 100
197 max_update_disp = 0.500000
198 have_fixed_values = 0
199
200 Molecular formula: H2O
201 molecule<Molecule>: (
202 symmetry = c2v
203 unit = "angstrom"
204 { n atoms geometry }={
205 1 O [ 0.0000000000 0.0000000000 0.3693729440]
206 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
207 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
208 }
209 )
210 Atomic Masses:
211 15.99491 1.00783 1.00783
212
213 Bonds:
214 STRE s1 0.96000 1 2 O-H
215 STRE s2 0.96000 1 3 O-H
216 Bends:
217 BEND b1 109.50000 2 1 3 H-O-H
218
219 SymmMolecularCoor Parameters:
220 change_coordinates = no
221 transform_hessian = yes
222 max_kappa2 = 10.000000
223
224 GaussianBasisSet:
225 nbasis = 30
226 nshell = 13
227 nprim = 24
228 name = "6-311G**"
229 Natural Population Analysis:
230 n atom charge ne(S) ne(P) ne(D)
231 1 O -0.888367 3.740576 5.141340 0.006451
232 2 H 0.444183 0.552769 0.003048
233 3 H 0.444183 0.552769 0.003048
234
235 SCF Parameters:
236 maxiter = 100
237 density_reset_frequency = 10
238 level_shift = 0.250000
239
240 UnrestrictedSCF Parameters:
241 charge = 0.0000000000
242 nalpha = 5
243 nbeta = 5
244 alpha = [ 3 0 1 1 ]
245 beta = [ 3 0 1 1 ]
246
247 Functional:
248 Standard Density Functional: PW91
249 Sum of Functionals:
250 +1.0000000000000000
251 Object of type PW91XFunctional
252 +1.0000000000000000
253 Object of type PW91CFunctional
254 Integrator:
255 RadialAngularIntegrator:
256 Pruned fine grid employed
257 CPU Wall
258mpqc: 53.50 75.90
259 NAO: 0.03 0.03
260 calc: 53.15 75.58
261 compute gradient: 12.50 16.70
262 nuc rep: 0.00 0.00
263 one electron gradient: 0.03 0.03
264 overlap gradient: 0.01 0.01
265 two electron gradient: 12.46 16.66
266 grad: 12.46 16.66
267 integrate: 12.02 16.21
268 two-body: 0.20 0.22
269 vector: 40.65 58.88
270 density: 0.03 0.01
271 evals: 0.02 0.03
272 extrap: 0.06 0.05
273 fock: 40.28 58.51
274 integrate: 39.52 57.71
275 start thread: 0.19 0.20
276 stop thread: 0.00 0.01
277 input: 0.31 0.28
278 vector: 0.12 0.10
279 density: 0.01 0.01
280 evals: 0.01 0.01
281 extrap: 0.01 0.02
282 fock: 0.06 0.06
283 start thread: 0.02 0.00
284 stop thread: 0.01 0.00
285
286 End Time: Sun Apr 7 06:38:51 2002
287
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