source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsosbp866311gssc2v.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: Sat Apr 6 13:51:39 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 HSOSSCF::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 docc = [ 3 0 1 1 ]
33 socc = [ 0 0 0 0 ]
34
35 HSOSSCF::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 HOMO is 1 B2 = -0.386942
55 LUMO is 4 A1 = 0.592900
56
57 total scf energy = -74.9607024827
58
59 Projecting the guess density.
60
61 The number of electrons in the guess density = 10
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 = 9.99139
67
68 docc = [ 3 0 1 1 ]
69 socc = [ 0 0 0 0 ]
70
71 Molecular formula H2O
72
73 MPQC options:
74 matrixkit = <ReplSCMatrixKit>
75 filename = hsosscf_h2ohsosbp866311gssc2v
76 restart_file = hsosscf_h2ohsosbp866311gssc2v.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 = 13
91 ncell = 54760
92 ave nsh/cell = 1.57922
93 max nsh/cell = 13
94 nuclear repulsion energy = 9.1571164588
95
96 Total integration points = 4049
97 Integrated electron density error = -0.000222256206
98 iter 1 energy = -76.0889844472 delta = 9.87876e-02
99 Total integration points = 11317
100 Integrated electron density error = -0.000009319667
101 iter 2 energy = -76.4377246079 delta = 4.18064e-02
102 Total integration points = 11317
103 Integrated electron density error = -0.000008849276
104 iter 3 energy = -76.4439185874 delta = 7.70180e-03
105 Total integration points = 24639
106 Integrated electron density error = -0.000004411939
107 iter 4 energy = -76.4459430770 delta = 3.26431e-03
108 Total integration points = 24639
109 Integrated electron density error = -0.000004408115
110 iter 5 energy = -76.4464221105 delta = 9.19296e-04
111 Total integration points = 24639
112 Integrated electron density error = -0.000004413521
113 iter 6 energy = -76.4464703023 delta = 3.59542e-04
114 Total integration points = 46071
115 Integrated electron density error = 0.000000539997
116 iter 7 energy = -76.4464771409 delta = 9.48433e-05
117 Total integration points = 46071
118 Integrated electron density error = 0.000000539977
119 iter 8 energy = -76.4464772803 delta = 3.15951e-05
120 Total integration points = 46071
121 Integrated electron density error = 0.000000539987
122 iter 9 energy = -76.4464773029 delta = 1.27716e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000539979
125 iter 10 energy = -76.4464773069 delta = 5.24521e-06
126 Total integration points = 46071
127 Integrated electron density error = 0.000000539981
128 iter 11 energy = -76.4464773076 delta = 2.24821e-06
129 Total integration points = 46071
130 Integrated electron density error = 0.000000539981
131 iter 12 energy = -76.4464773078 delta = 9.05897e-07
132 Total integration points = 46071
133 Integrated electron density error = 0.000000539984
134 iter 13 energy = -76.4464773078 delta = 3.76799e-07
135 Total integration points = 46071
136 Integrated electron density error = 0.000000539984
137 iter 14 energy = -76.4464773078 delta = 1.65524e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000539984
140 iter 15 energy = -76.4464773078 delta = 7.14137e-08
141 Total integration points = 46071
142 Integrated electron density error = 0.000000539984
143 iter 16 energy = -76.4464773078 delta = 3.01719e-08
144 Total integration points = 46071
145 Integrated electron density error = 0.000000539984
146 iter 17 energy = -76.4464773078 delta = 1.32664e-08
147
148 HOMO is 1 B2 = -0.241115
149 LUMO is 4 A1 = 0.017683
150
151 total scf energy = -76.4464773078
152
153 SCF::compute: gradient accuracy = 1.0000000e-06
154
155 Initializing ShellExtent
156 nshell = 13
157 ncell = 54760
158 ave nsh/cell = 1.57922
159 max nsh/cell = 13
160 Total integration points = 46071
161 Integrated electron density error = 0.000000540123
162 Total Gradient:
163 1 O -0.0000000000 0.0000000000 -0.0226204352
164 2 H -0.0009809643 -0.0000000000 0.0113102176
165 3 H 0.0009809643 -0.0000000000 0.0113102176
166
167 Value of the MolecularEnergy: -76.4464773078
168
169
170 Gradient of the MolecularEnergy:
171 1 0.0180698106
172 2 0.0053201379
173
174 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
175 Function Parameters:
176 value_accuracy = 5.754436e-09 (1.000000e-08) (computed)
177 gradient_accuracy = 5.754436e-07 (1.000000e-06) (computed)
178 hessian_accuracy = 0.000000e+00 (1.000000e-04)
179
180 Molecular Coordinates:
181 IntMolecularCoor Parameters:
182 update_bmat = no
183 scale_bonds = 1.0000000000
184 scale_bends = 1.0000000000
185 scale_tors = 1.0000000000
186 scale_outs = 1.0000000000
187 symmetry_tolerance = 1.000000e-05
188 simple_tolerance = 1.000000e-03
189 coordinate_tolerance = 1.000000e-07
190 have_fixed_values = 0
191 max_update_steps = 100
192 max_update_disp = 0.500000
193 have_fixed_values = 0
194
195 Molecular formula: H2O
196 molecule<Molecule>: (
197 symmetry = c2v
198 unit = "angstrom"
199 { n atoms geometry }={
200 1 O [ 0.0000000000 0.0000000000 0.3693729440]
201 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
202 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
203 }
204 )
205 Atomic Masses:
206 15.99491 1.00783 1.00783
207
208 Bonds:
209 STRE s1 0.96000 1 2 O-H
210 STRE s2 0.96000 1 3 O-H
211 Bends:
212 BEND b1 109.50000 2 1 3 H-O-H
213
214 SymmMolecularCoor Parameters:
215 change_coordinates = no
216 transform_hessian = yes
217 max_kappa2 = 10.000000
218
219 GaussianBasisSet:
220 nbasis = 30
221 nshell = 13
222 nprim = 24
223 name = "6-311G**"
224 Natural Population Analysis:
225 n atom charge ne(S) ne(P) ne(D)
226 1 O -0.888617 3.740908 5.141282 0.006427
227 2 H 0.444308 0.552679 0.003013
228 3 H 0.444308 0.552679 0.003013
229
230 SCF Parameters:
231 maxiter = 100
232 density_reset_frequency = 10
233 level_shift = 0.250000
234
235 HSOSSCF Parameters:
236 charge = 0.0000000000
237 ndocc = 5
238 nsocc = 0
239 docc = [ 3 0 1 1 ]
240 socc = [ 0 0 0 0 ]
241
242 Functional:
243 Standard Density Functional: BP86
244 Sum of Functionals:
245 +1.0000000000000000
246 Object of type SlaterXFunctional
247 +1.0000000000000000
248 Object of type Becke88XFunctional
249 +1.0000000000000000
250 Object of type P86CFunctional
251 +1.0000000000000000
252 Object of type PZ81LCFunctional
253 Integrator:
254 RadialAngularIntegrator:
255 Pruned fine grid employed
256 CPU Wall
257mpqc: 41.68 58.60
258 NAO: 0.03 0.03
259 calc: 41.37 58.30
260 compute gradient: 11.53 14.19
261 nuc rep: 0.00 0.00
262 one electron gradient: 0.03 0.03
263 overlap gradient: 0.01 0.01
264 two electron gradient: 11.49 14.15
265 grad: 11.49 14.15
266 integrate: 11.06 13.70
267 two-body: 0.19 0.21
268 vector: 29.84 44.11
269 density: 0.02 0.01
270 evals: 0.03 0.03
271 extrap: 0.04 0.05
272 fock: 29.48 43.76
273 integrate: 28.78 42.97
274 start thread: 0.15 0.17
275 stop thread: 0.00 0.02
276 input: 0.28 0.27
277 vector: 0.10 0.09
278 density: 0.01 0.00
279 evals: 0.00 0.01
280 extrap: 0.03 0.01
281 fock: 0.06 0.06
282 start thread: 0.01 0.00
283 stop thread: 0.00 0.00
284
285 End Time: Sat Apr 6 13:52:38 2002
286
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