source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/hsosscf_h2ohsoskmlyp6311gssc2v.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: 10.4 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 01:12:59 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
18 IntCoorGen: generated 3 coordinates.
19 Forming optimization coordinates:
20 SymmMolecularCoor::form_variable_coordinates()
21 expected 3 coordinates
22 found 2 variable coordinates
23 found 0 constant coordinates
24 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
25 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
26
27 HSOSSCF::init: total charge = 0
28
29 Starting from core Hamiltonian guess
30
31 Using symmetric orthogonalization.
32 n(basis): 4 0 2 1
33 Maximum orthogonalization residual = 1.9104
34 Minimum orthogonalization residual = 0.344888
35 docc = [ 3 0 1 1 ]
36 socc = [ 0 0 0 0 ]
37
38 HSOSSCF::init: total charge = 0
39
40 Projecting guess wavefunction into the present basis set
41
42 SCF::compute: energy accuracy = 1.0000000e-06
43
44 nuclear repulsion energy = 9.1571164588
45
46 Beginning iterations. Basis is STO-3G.
47 565 integrals
48 iter 1 energy = -74.6468200575 delta = 7.47315e-01
49 565 integrals
50 iter 2 energy = -74.9176265779 delta = 1.87087e-01
51 565 integrals
52 iter 3 energy = -74.9557846376 delta = 8.27062e-02
53 565 integrals
54 iter 4 energy = -74.9602947172 delta = 3.46353e-02
55 565 integrals
56 iter 5 energy = -74.9606660586 delta = 1.05354e-02
57 565 integrals
58 iter 6 energy = -74.9607011362 delta = 3.50014e-03
59 565 integrals
60 iter 7 energy = -74.9607024386 delta = 6.78915e-04
61 565 integrals
62 iter 8 energy = -74.9607024810 delta = 1.19965e-04
63 565 integrals
64 iter 9 energy = -74.9607024826 delta = 2.31818e-05
65 565 integrals
66 iter 10 energy = -74.9607024827 delta = 4.51906e-06
67
68 HOMO is 1 B2 = -0.386942
69 LUMO is 4 A1 = 0.592900
70
71 total scf energy = -74.9607024827
72
73 Projecting the guess density.
74
75 The number of electrons in the guess density = 10
76 Using symmetric orthogonalization.
77 n(basis): 14 2 9 5
78 Maximum orthogonalization residual = 4.46641
79 Minimum orthogonalization residual = 0.0188915
80 The number of electrons in the projected density = 9.99139
81
82 docc = [ 3 0 1 1 ]
83 socc = [ 0 0 0 0 ]
84
85 Molecular formula H2O
86
87 MPQC options:
88 matrixkit = <ReplSCMatrixKit>
89 filename = ./hsosscf_h2ohsoskmlyp6311gssc2v
90 restart_file = ./hsosscf_h2ohsoskmlyp6311gssc2v.ckpt
91 restart = no
92 checkpoint = no
93 savestate = no
94 do_energy = yes
95 do_gradient = yes
96 optimize = no
97 write_pdb = no
98 print_mole = yes
99 print_timings = yes
100
101 SCF::compute: energy accuracy = 1.0000000e-08
102
103 nuclear repulsion energy = 9.1571164588
104
105 Beginning iterations. Basis is 6-311G**.
106 76100 integrals
107 Total integration points = 4009
108 Integrated electron density error = -0.000225020531
109 iter 1 energy = -75.9632491751 delta = 9.87876e-02
110 76172 integrals
111 Total integration points = 11317
112 Integrated electron density error = -0.000011916373
113 iter 2 energy = -76.2891340512 delta = 3.64809e-02
114 76171 integrals
115 Total integration points = 11317
116 Integrated electron density error = -0.000009354785
117 iter 3 energy = -76.3023501273 delta = 6.97029e-03
118 76172 integrals
119 Total integration points = 24503
120 Integrated electron density error = -0.000005794141
121 iter 4 energy = -76.3039592638 delta = 2.59444e-03
122 76171 integrals
123 Total integration points = 24503
124 Integrated electron density error = -0.000005826988
125 iter 5 energy = -76.3042174709 delta = 9.77516e-04
126 76171 integrals
127 Total integration points = 24503
128 Integrated electron density error = -0.000005845360
129 iter 6 energy = -76.3042689498 delta = 5.23580e-04
130 76172 integrals
131 Total integration points = 46071
132 Integrated electron density error = 0.000000507817
133 iter 7 energy = -76.3042741610 delta = 1.86120e-04
134 76171 integrals
135 Total integration points = 46071
136 Integrated electron density error = 0.000000507845
137 iter 8 energy = -76.3042749572 delta = 7.20340e-05
138 76171 integrals
139 Total integration points = 46071
140 Integrated electron density error = 0.000000507883
141 iter 9 energy = -76.3042750799 delta = 2.82356e-05
142 76172 integrals
143 Total integration points = 46071
144 Integrated electron density error = 0.000000507835
145 iter 10 energy = -76.3042750959 delta = 1.08760e-05
146 76171 integrals
147 Total integration points = 46071
148 Integrated electron density error = 0.000000507833
149 iter 11 energy = -76.3042750972 delta = 3.25873e-06
150 76162 integrals
151 Total integration points = 46071
152 Integrated electron density error = 0.000000507834
153 iter 12 energy = -76.3042750974 delta = 1.09779e-06
154 76172 integrals
155 Total integration points = 46071
156 Integrated electron density error = 0.000000507834
157 iter 13 energy = -76.3042750974 delta = 2.96132e-07
158 76162 integrals
159 Total integration points = 46071
160 Integrated electron density error = 0.000000507834
161 iter 14 energy = -76.3042750974 delta = 7.96695e-08
162 76172 integrals
163 Total integration points = 46071
164 Integrated electron density error = 0.000000507834
165 iter 15 energy = -76.3042750974 delta = 2.51355e-08
166
167 HOMO is 1 B2 = -0.413452
168 LUMO is 4 A1 = 0.069912
169
170 total scf energy = -76.3042750974
171
172 SCF::compute: gradient accuracy = 1.0000000e-06
173
174 Total integration points = 46071
175 Integrated electron density error = 0.000000507630
176 Total Gradient:
177 1 O -0.0000000000 0.0000000000 0.0070119473
178 2 H 0.0173497121 0.0000000000 -0.0035059736
179 3 H -0.0173497121 -0.0000000000 -0.0035059736
180
181 Value of the MolecularEnergy: -76.3042750974
182
183
184 Gradient of the MolecularEnergy:
185 1 -0.0091123505
186 2 0.0246896945
187
188 Restricted Open Shell Kohn-Sham (HSOSKS) Parameters:
189 Function Parameters:
190 value_accuracy = 7.820184e-09 (1.000000e-08) (computed)
191 gradient_accuracy = 7.820184e-07 (1.000000e-06) (computed)
192 hessian_accuracy = 0.000000e+00 (1.000000e-04)
193
194 Molecular Coordinates:
195 IntMolecularCoor Parameters:
196 update_bmat = no
197 scale_bonds = 1.0000000000
198 scale_bends = 1.0000000000
199 scale_tors = 1.0000000000
200 scale_outs = 1.0000000000
201 symmetry_tolerance = 1.000000e-05
202 simple_tolerance = 1.000000e-03
203 coordinate_tolerance = 1.000000e-07
204 have_fixed_values = 0
205 max_update_steps = 100
206 max_update_disp = 0.500000
207 have_fixed_values = 0
208
209 Molecular formula: H2O
210 molecule<Molecule>: (
211 symmetry = c2v
212 unit = "angstrom"
213 { n atoms geometry }={
214 1 O [ 0.0000000000 0.0000000000 0.3693729440]
215 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
216 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
217 }
218 )
219 Atomic Masses:
220 15.99491 1.00783 1.00783
221
222 Bonds:
223 STRE s1 0.96000 1 2 O-H
224 STRE s2 0.96000 1 3 O-H
225 Bends:
226 BEND b1 109.50000 2 1 3 H-O-H
227
228 SymmMolecularCoor Parameters:
229 change_coordinates = no
230 transform_hessian = yes
231 max_kappa2 = 10.000000
232
233 Electronic basis:
234 GaussianBasisSet:
235 nbasis = 30
236 nshell = 13
237 nprim = 24
238 name = "6-311G**"
239 Natural Population Analysis:
240 n atom charge ne(S) ne(P) ne(D)
241 1 O -0.917749 3.737666 5.172879 0.007203
242 2 H 0.458874 0.538181 0.002945
243 3 H 0.458874 0.538181 0.002945
244
245 SCF Parameters:
246 maxiter = 100
247 density_reset_frequency = 10
248 level_shift = 0.250000
249
250 HSOSSCF Parameters:
251 charge = 0.0000000000
252 ndocc = 5
253 nsocc = 0
254 docc = [ 3 0 1 1 ]
255 socc = [ 0 0 0 0 ]
256
257 Functional:
258 Standard Density Functional: KMLYP
259 Sum of Functionals:
260 +0.5570000000000001 Hartree-Fock Exchange
261 +0.4430000000000000
262 Object of type SlaterXFunctional
263 +0.5520000000000000
264 Object of type VWN1LCFunctional
265 +0.4480000000000000
266 Object of type LYPCFunctional
267 Integrator:
268 RadialAngularIntegrator:
269 Pruned fine grid employed
270 CPU Wall
271mpqc: 17.44 17.97
272 NAO: 0.01 0.01
273 calc: 17.36 17.88
274 compute gradient: 6.46 6.52
275 nuc rep: 0.00 0.00
276 one electron gradient: 0.01 0.01
277 overlap gradient: 0.01 0.00
278 two electron gradient: 6.45 6.51
279 grad: 6.45 6.51
280 integrate: 6.32 6.38
281 two-body: 0.07 0.07
282 vector: 10.89 11.36
283 density: 0.00 0.00
284 evals: 0.00 0.01
285 extrap: 0.02 0.02
286 fock: 10.80 11.27
287 integrate: 10.56 11.02
288 start thread: 0.12 0.12
289 stop thread: 0.00 0.00
290 input: 0.08 0.08
291 vector: 0.02 0.02
292 density: 0.00 0.00
293 evals: 0.00 0.00
294 extrap: 0.00 0.00
295 fock: 0.02 0.01
296 start thread: 0.00 0.00
297 stop thread: 0.00 0.00
298
299 End Time: Tue Feb 21 01:13:17 2006
300
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