source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/methods_uks_kmlyp.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: 10.2 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 01:16:23 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 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/6-311gSS.kv.
18 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
19
20 USCF::init: total charge = 0
21
22 Starting from core Hamiltonian guess
23
24 Using symmetric orthogonalization.
25 n(basis): 4 0 1 2
26 Maximum orthogonalization residual = 1.94235
27 Minimum orthogonalization residual = 0.275215
28 alpha = [ 3 0 1 1 ]
29 beta = [ 2 0 0 1 ]
30
31 USCF::init: total charge = 0
32
33 Projecting guess wavefunction into the present basis set
34
35 SCF::compute: energy accuracy = 1.0000000e-06
36
37 nuclear repulsion energy = 6.0605491858
38
39 Beginning iterations. Basis is STO-3G.
40 565 integrals
41 iter 1 energy = -38.1820699187 delta = 5.64824e-01
42 565 integrals
43 iter 2 energy = -38.4003011385 delta = 1.24674e-01
44 565 integrals
45 iter 3 energy = -38.4180544451 delta = 4.28738e-02
46 565 integrals
47 iter 4 energy = -38.4207818964 delta = 1.77645e-02
48 565 integrals
49 iter 5 energy = -38.4210039537 delta = 4.15403e-03
50 565 integrals
51 iter 6 energy = -38.4210309242 delta = 1.17802e-03
52 565 integrals
53 iter 7 energy = -38.4210325834 delta = 2.78023e-04
54 565 integrals
55 iter 8 energy = -38.4210326590 delta = 6.34829e-05
56 565 integrals
57 iter 9 energy = -38.4210326633 delta = 1.34588e-05
58 565 integrals
59 iter 10 energy = -38.4210326648 delta = 5.94892e-06
60 565 integrals
61 iter 11 energy = -38.4210326652 delta = 3.49557e-06
62
63 <S^2>exact = 2.000000
64 <S^2> = 2.004930
65
66 total scf energy = -38.4210326652
67
68 Projecting the guess density.
69
70 The number of electrons in the guess density = 5
71 Using symmetric orthogonalization.
72 n(basis): 14 2 5 9
73 Maximum orthogonalization residual = 4.53967
74 Minimum orthogonalization residual = 0.0225907
75 The number of electrons in the projected density = 4.99687
76
77 Projecting the guess density.
78
79 The number of electrons in the guess density = 3
80 The number of electrons in the projected density = 2.99893
81
82 alpha = [ 3 0 1 1 ]
83 beta = [ 2 0 0 1 ]
84
85 Molecular formula CH2
86
87 MPQC options:
88 matrixkit = <ReplSCMatrixKit>
89 filename = ./methods_uks_kmlyp
90 restart_file = ./methods_uks_kmlyp.ckpt
91 restart = yes
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 = 6.0605491858
104
105 Beginning iterations. Basis is 6-311G**.
106 76162 integrals
107 Total integration points = 4009
108 Integrated electron density error = -0.000033937540
109 iter 1 energy = -38.9826739921 delta = 7.15245e-02
110 76156 integrals
111 Total integration points = 4009
112 Integrated electron density error = -0.000038074819
113 iter 2 energy = -39.0542020363 delta = 1.50617e-02
114 76049 integrals
115 Total integration points = 11317
116 Integrated electron density error = -0.000000742763
117 iter 3 energy = -39.0618733054 delta = 4.66881e-03
118 76062 integrals
119 Total integration points = 11317
120 Integrated electron density error = -0.000000962933
121 iter 4 energy = -39.0633384465 delta = 1.97539e-03
122 76069 integrals
123 Total integration points = 24503
124 Integrated electron density error = -0.000001131053
125 iter 5 energy = -39.0636154607 delta = 8.08895e-04
126 76055 integrals
127 Total integration points = 24503
128 Integrated electron density error = -0.000001135975
129 iter 6 energy = -39.0636605763 delta = 2.96431e-04
130 76130 integrals
131 Total integration points = 24503
132 Integrated electron density error = -0.000001140782
133 iter 7 energy = -39.0636702695 delta = 1.27734e-04
134 76117 integrals
135 Total integration points = 46071
136 Integrated electron density error = -0.000000000112
137 iter 8 energy = -39.0636723814 delta = 4.11643e-05
138 76157 integrals
139 Total integration points = 46071
140 Integrated electron density error = -0.000000000192
141 iter 9 energy = -39.0636726046 delta = 1.44101e-05
142 76152 integrals
143 Total integration points = 46071
144 Integrated electron density error = -0.000000000150
145 iter 10 energy = -39.0636726392 delta = 5.14884e-06
146 76172 integrals
147 Total integration points = 46071
148 Integrated electron density error = -0.000000000126
149 iter 11 energy = -39.0636725474 delta = 2.30942e-06
150 76121 integrals
151 Total integration points = 46071
152 Integrated electron density error = -0.000000000112
153 iter 12 energy = -39.0636725479 delta = 6.53168e-07
154 76154 integrals
155 Total integration points = 46071
156 Integrated electron density error = -0.000000000113
157 iter 13 energy = -39.0636725479 delta = 1.41954e-07
158 76162 integrals
159 Total integration points = 46071
160 Integrated electron density error = -0.000000000113
161 iter 14 energy = -39.0636725479 delta = 7.18984e-08
162 76169 integrals
163 Total integration points = 46071
164 Integrated electron density error = -0.000000000113
165 iter 15 energy = -39.0636725479 delta = 1.32738e-07
166 76170 integrals
167 Total integration points = 46071
168 Integrated electron density error = -0.000000000113
169 iter 16 energy = -39.0636725479 delta = 8.76202e-08
170 76144 integrals
171 Total integration points = 46071
172 Integrated electron density error = -0.000000000113
173 iter 17 energy = -39.0636725479 delta = 6.98295e-08
174 76144 integrals
175 Total integration points = 46071
176 Integrated electron density error = -0.000000000113
177 iter 18 energy = -39.0636725479 delta = 3.81331e-08
178 76105 integrals
179 Total integration points = 46071
180 Integrated electron density error = -0.000000000113
181 iter 19 energy = -39.0636725479 delta = 1.71963e-08
182
183 <S^2>exact = 2.000000
184 <S^2> = 2.002393
185
186 total scf energy = -39.0636725479
187
188 SCF::compute: gradient accuracy = 1.0000000e-06
189
190 Total integration points = 46071
191 Integrated electron density error = 0.000000000045
192 Total Gradient:
193 1 C 0.0000000000 0.0000000000 -0.0667981996
194 2 H -0.0000000000 -0.0115696019 0.0333990998
195 3 H -0.0000000000 0.0115696019 0.0333990998
196
197 Value of the MolecularEnergy: -39.0636725479
198
199
200 Gradient of the MolecularEnergy:
201 1 0.0000000000
202 2 0.0000000000
203 3 -0.0667981996
204 4 -0.0000000000
205 5 -0.0115696019
206 6 0.0333990998
207 7 -0.0000000000
208 8 0.0115696019
209 9 0.0333990998
210
211 Unrestricted Kohn-Sham (UKS) Parameters:
212 Function Parameters:
213 value_accuracy = 4.806767e-09 (1.000000e-08) (computed)
214 gradient_accuracy = 4.806767e-07 (1.000000e-06) (computed)
215 hessian_accuracy = 0.000000e+00 (1.000000e-04)
216
217 Molecule:
218 Molecular formula: CH2
219 molecule<Molecule>: (
220 symmetry = c2v
221 unit = "angstrom"
222 { n atoms geometry }={
223 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
224 2 H [ -0.0000000000 0.8570000000 0.5960000000]
225 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
226 }
227 )
228 Atomic Masses:
229 12.00000 1.00783 1.00783
230
231 Electronic basis:
232 GaussianBasisSet:
233 nbasis = 30
234 nshell = 13
235 nprim = 24
236 name = "6-311G**"
237 SCF Parameters:
238 maxiter = 100
239 density_reset_frequency = 10
240 level_shift = 0.250000
241
242 UnrestrictedSCF Parameters:
243 charge = 0.0000000000
244 nalpha = 5
245 nbeta = 3
246 alpha = [ 3 0 1 1 ]
247 beta = [ 2 0 0 1 ]
248
249 Functional:
250 Standard Density Functional: KMLYP
251 Sum of Functionals:
252 +0.5570000000000001 Hartree-Fock Exchange
253 +0.4430000000000000
254 Object of type SlaterXFunctional
255 +0.5520000000000000
256 Object of type VWN1LCFunctional
257 +0.4480000000000000
258 Object of type LYPCFunctional
259 Integrator:
260 RadialAngularIntegrator:
261 Pruned fine grid employed
262 CPU Wall
263mpqc: 21.29 21.49
264 calc: 21.21 21.41
265 compute gradient: 6.66 6.72
266 nuc rep: 0.00 0.00
267 one electron gradient: 0.01 0.01
268 overlap gradient: 0.00 0.00
269 two electron gradient: 6.64 6.71
270 grad: 6.64 6.71
271 integrate: 6.50 6.57
272 two-body: 0.07 0.07
273 vector: 14.55 14.68
274 density: 0.00 0.00
275 evals: 0.00 0.01
276 extrap: 0.03 0.02
277 fock: 14.44 14.57
278 integrate: 14.14 14.26
279 start thread: 0.15 0.15
280 stop thread: 0.00 0.00
281 input: 0.08 0.08
282 vector: 0.02 0.03
283 density: 0.00 0.00
284 evals: 0.01 0.00
285 extrap: 0.00 0.00
286 fock: 0.02 0.01
287 start thread: 0.00 0.00
288 stop thread: 0.00 0.00
289
290 End Time: Tue Feb 21 01:16:44 2006
291
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