source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_h2oukmlyp6311gssc2v.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: 10.5 KB
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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 01:18:07 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 USCF::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 alpha = [ 3 0 1 1 ]
36 beta = [ 3 0 1 1 ]
37
38 USCF::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 <S^2>exact = 0.000000
69 <S^2> = 0.000000
70
71 total scf energy = -74.9607024827
72
73 Projecting the guess density.
74
75 The number of electrons in the guess density = 5
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 = 4.99569
81
82 Projecting the guess density.
83
84 The number of electrons in the guess density = 5
85 The number of electrons in the projected density = 4.99569
86
87 alpha = [ 3 0 1 1 ]
88 beta = [ 3 0 1 1 ]
89
90 Molecular formula H2O
91
92 MPQC options:
93 matrixkit = <ReplSCMatrixKit>
94 filename = ./uscf_h2oukmlyp6311gssc2v
95 restart_file = ./uscf_h2oukmlyp6311gssc2v.ckpt
96 restart = no
97 checkpoint = no
98 savestate = no
99 do_energy = yes
100 do_gradient = yes
101 optimize = no
102 write_pdb = no
103 print_mole = yes
104 print_timings = yes
105
106 SCF::compute: energy accuracy = 1.0000000e-08
107
108 nuclear repulsion energy = 9.1571164588
109
110 Beginning iterations. Basis is 6-311G**.
111 76172 integrals
112 Total integration points = 4009
113 Integrated electron density error = -0.000221169879
114 iter 1 energy = -75.9632490646 delta = 9.87876e-02
115 76171 integrals
116 Total integration points = 4009
117 Integrated electron density error = -0.000233239690
118 iter 2 energy = -76.2890658929 delta = 3.64809e-02
119 76170 integrals
120 Total integration points = 11317
121 Integrated electron density error = -0.000009391984
122 iter 3 energy = -76.3023496586 delta = 6.96660e-03
123 76092 integrals
124 Total integration points = 11317
125 Integrated electron density error = -0.000008075179
126 iter 4 energy = -76.3039470990 delta = 2.60067e-03
127 76158 integrals
128 Total integration points = 24503
129 Integrated electron density error = -0.000005833068
130 iter 5 energy = -76.3042176781 delta = 9.77697e-04
131 76159 integrals
132 Total integration points = 24503
133 Integrated electron density error = -0.000005849071
134 iter 6 energy = -76.3042688892 delta = 5.22482e-04
135 76132 integrals
136 Total integration points = 24503
137 Integrated electron density error = -0.000005847597
138 iter 7 energy = -76.3042746815 delta = 1.86384e-04
139 76153 integrals
140 Total integration points = 46071
141 Integrated electron density error = 0.000000508032
142 iter 8 energy = -76.3042749334 delta = 7.24125e-05
143 76126 integrals
144 Total integration points = 46071
145 Integrated electron density error = 0.000000507908
146 iter 9 energy = -76.3042750555 delta = 2.77705e-05
147 76111 integrals
148 Total integration points = 46071
149 Integrated electron density error = 0.000000507868
150 iter 10 energy = -76.3042750721 delta = 1.07180e-05
151 76172 integrals
152 Total integration points = 46071
153 Integrated electron density error = 0.000000507834
154 iter 11 energy = -76.3042750972 delta = 3.70793e-06
155 76106 integrals
156 Total integration points = 46071
157 Integrated electron density error = 0.000000507833
158 iter 12 energy = -76.3042750974 delta = 1.09736e-06
159 75999 integrals
160 Total integration points = 46071
161 Integrated electron density error = 0.000000507832
162 iter 13 energy = -76.3042750974 delta = 3.33163e-07
163 76136 integrals
164 Total integration points = 46071
165 Integrated electron density error = 0.000000507834
166 iter 14 energy = -76.3042750974 delta = 8.14179e-08
167 76145 integrals
168 Total integration points = 46071
169 Integrated electron density error = 0.000000507834
170 iter 15 energy = -76.3042750974 delta = 2.95414e-08
171
172 <S^2>exact = 0.000000
173 <S^2> = -0.000000
174
175 total scf energy = -76.3042750974
176
177 SCF::compute: gradient accuracy = 1.0000000e-06
178
179 Total integration points = 46071
180 Integrated electron density error = 0.000000507630
181 Total Gradient:
182 1 O -0.0000000000 0.0000000000 0.0070119474
183 2 H 0.0173497115 0.0000000000 -0.0035059737
184 3 H -0.0173497115 -0.0000000000 -0.0035059737
185
186 Value of the MolecularEnergy: -76.3042750974
187
188
189 Gradient of the MolecularEnergy:
190 1 -0.0091123504
191 2 0.0246896935
192
193 Unrestricted Kohn-Sham (UKS) Parameters:
194 Function Parameters:
195 value_accuracy = 8.981222e-09 (1.000000e-08) (computed)
196 gradient_accuracy = 8.981222e-07 (1.000000e-06) (computed)
197 hessian_accuracy = 0.000000e+00 (1.000000e-04)
198
199 Molecular Coordinates:
200 IntMolecularCoor Parameters:
201 update_bmat = no
202 scale_bonds = 1.0000000000
203 scale_bends = 1.0000000000
204 scale_tors = 1.0000000000
205 scale_outs = 1.0000000000
206 symmetry_tolerance = 1.000000e-05
207 simple_tolerance = 1.000000e-03
208 coordinate_tolerance = 1.000000e-07
209 have_fixed_values = 0
210 max_update_steps = 100
211 max_update_disp = 0.500000
212 have_fixed_values = 0
213
214 Molecular formula: H2O
215 molecule<Molecule>: (
216 symmetry = c2v
217 unit = "angstrom"
218 { n atoms geometry }={
219 1 O [ 0.0000000000 0.0000000000 0.3693729440]
220 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
221 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
222 }
223 )
224 Atomic Masses:
225 15.99491 1.00783 1.00783
226
227 Bonds:
228 STRE s1 0.96000 1 2 O-H
229 STRE s2 0.96000 1 3 O-H
230 Bends:
231 BEND b1 109.50000 2 1 3 H-O-H
232
233 SymmMolecularCoor Parameters:
234 change_coordinates = no
235 transform_hessian = yes
236 max_kappa2 = 10.000000
237
238 Electronic basis:
239 GaussianBasisSet:
240 nbasis = 30
241 nshell = 13
242 nprim = 24
243 name = "6-311G**"
244 Natural Population Analysis:
245 n atom charge ne(S) ne(P) ne(D)
246 1 O -0.917749 3.737666 5.172879 0.007203
247 2 H 0.458874 0.538181 0.002945
248 3 H 0.458874 0.538181 0.002945
249
250 SCF Parameters:
251 maxiter = 100
252 density_reset_frequency = 10
253 level_shift = 0.250000
254
255 UnrestrictedSCF Parameters:
256 charge = 0.0000000000
257 nalpha = 5
258 nbeta = 5
259 alpha = [ 3 0 1 1 ]
260 beta = [ 3 0 1 1 ]
261
262 Functional:
263 Standard Density Functional: KMLYP
264 Sum of Functionals:
265 +0.5570000000000001 Hartree-Fock Exchange
266 +0.4430000000000000
267 Object of type SlaterXFunctional
268 +0.5520000000000000
269 Object of type VWN1LCFunctional
270 +0.4480000000000000
271 Object of type LYPCFunctional
272 Integrator:
273 RadialAngularIntegrator:
274 Pruned fine grid employed
275 CPU Wall
276mpqc: 17.04 17.23
277 NAO: 0.01 0.01
278 calc: 16.94 17.13
279 compute gradient: 6.52 6.53
280 nuc rep: 0.00 0.00
281 one electron gradient: 0.01 0.01
282 overlap gradient: 0.00 0.00
283 two electron gradient: 6.50 6.52
284 grad: 6.50 6.52
285 integrate: 6.38 6.39
286 two-body: 0.08 0.08
287 vector: 10.42 10.60
288 density: 0.00 0.00
289 evals: 0.02 0.01
290 extrap: 0.00 0.01
291 fock: 10.33 10.50
292 integrate: 10.06 10.24
293 start thread: 0.12 0.13
294 stop thread: 0.00 0.00
295 input: 0.09 0.08
296 vector: 0.02 0.02
297 density: 0.00 0.00
298 evals: 0.00 0.00
299 extrap: 0.00 0.00
300 fock: 0.02 0.01
301 start thread: 0.00 0.00
302 stop thread: 0.00 0.00
303
304 End Time: Tue Feb 21 01:18:24 2006
305
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