source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oubpw916311gssc2v.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: 9.9 KB
Line 
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 06:31:55 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_h2oubpw916311gssc2v
81 restart_file = uscf_h2oubpw916311gssc2v.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 = -76.0837990940 delta = 9.87876e-02
104 Total integration points = 4049
105 Integrated electron density error = -0.000211898969
106 iter 2 energy = -76.4293836823 delta = 4.14461e-02
107 Total integration points = 11317
108 Integrated electron density error = -0.000009004523
109 iter 3 energy = -76.4358035034 delta = 7.38099e-03
110 Total integration points = 11317
111 Integrated electron density error = -0.000007256231
112 iter 4 energy = -76.4374277781 delta = 3.10423e-03
113 Total integration points = 24639
114 Integrated electron density error = -0.000004415545
115 iter 5 energy = -76.4379525875 delta = 9.34001e-04
116 Total integration points = 24639
117 Integrated electron density error = -0.000004411798
118 iter 6 energy = -76.4379940860 delta = 3.41268e-04
119 Total integration points = 46071
120 Integrated electron density error = 0.000000539722
121 iter 7 energy = -76.4379968030 delta = 8.86394e-05
122 Total integration points = 46071
123 Integrated electron density error = 0.000000539488
124 iter 8 energy = -76.4379969303 delta = 3.04442e-05
125 Total integration points = 46071
126 Integrated electron density error = 0.000000539555
127 iter 9 energy = -76.4379969530 delta = 1.25175e-05
128 Total integration points = 46071
129 Integrated electron density error = 0.000000539510
130 iter 10 energy = -76.4379969570 delta = 5.16467e-06
131 Total integration points = 46071
132 Integrated electron density error = 0.000000539528
133 iter 11 energy = -76.4379969669 delta = 2.24628e-06
134 Total integration points = 46071
135 Integrated electron density error = 0.000000539531
136 iter 12 energy = -76.4379969670 delta = 9.14891e-07
137 Total integration points = 46071
138 Integrated electron density error = 0.000000539531
139 iter 13 energy = -76.4379969670 delta = 4.08677e-07
140 Total integration points = 46071
141 Integrated electron density error = 0.000000539534
142 iter 14 energy = -76.4379969670 delta = 1.83301e-07
143 Total integration points = 46071
144 Integrated electron density error = 0.000000539533
145 iter 15 energy = -76.4379969670 delta = 8.69001e-08
146 Total integration points = 46071
147 Integrated electron density error = 0.000000539533
148 iter 16 energy = -76.4379969670 delta = 3.70324e-08
149 Total integration points = 46071
150 Integrated electron density error = 0.000000539533
151 iter 17 energy = -76.4379969670 delta = 1.82204e-08
152
153 <S^2>exact = 0.000000
154 <S^2> = -0.000000
155
156 total scf energy = -76.4379969670
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 = 0.000000539673
167 Total Gradient:
168 1 O -0.0000000010 0.0000000003 -0.0205630050
169 2 H 0.0006469477 -0.0000000006 0.0102815029
170 3 H -0.0006469467 0.0000000003 0.0102815021
171
172 Value of the MolecularEnergy: -76.4379969670
173
174
175 Gradient of the MolecularEnergy:
176 1 0.0161093448
177 2 0.0072138233
178
179 Unrestricted Kohn-Sham (UKS) Parameters:
180 Function Parameters:
181 value_accuracy = 9.200638e-09 (1.000000e-08) (computed)
182 gradient_accuracy = 9.200638e-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 -0.886875 3.740708 5.139757 0.006410
232 2 H 0.443437 0.553506 0.003057
233 3 H 0.443437 0.553506 0.003057
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: BPW91
249 Sum of Functionals:
250 +1.0000000000000000
251 Object of type SlaterXFunctional
252 +1.0000000000000000
253 Object of type Becke88XFunctional
254 +1.0000000000000000
255 Object of type PW91CFunctional
256 Integrator:
257 RadialAngularIntegrator:
258 Pruned fine grid employed
259 CPU Wall
260mpqc: 46.29 63.91
261 NAO: 0.04 0.03
262 calc: 45.97 63.59
263 compute gradient: 11.95 14.76
264 nuc rep: 0.00 0.00
265 one electron gradient: 0.03 0.03
266 overlap gradient: 0.01 0.01
267 two electron gradient: 11.91 14.73
268 grad: 11.91 14.73
269 integrate: 11.50 14.27
270 two-body: 0.18 0.21
271 vector: 34.02 48.83
272 density: 0.00 0.01
273 evals: 0.04 0.03
274 extrap: 0.07 0.05
275 fock: 33.63 48.47
276 integrate: 32.92 47.70
277 start thread: 0.15 0.18
278 stop thread: 0.00 0.02
279 input: 0.28 0.28
280 vector: 0.09 0.09
281 density: 0.00 0.01
282 evals: 0.01 0.01
283 extrap: 0.03 0.01
284 fock: 0.05 0.05
285 start thread: 0.00 0.00
286 stop thread: 0.00 0.00
287
288 End Time: Sun Apr 7 06:32:59 2002
289
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