source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2ukmlyp6311gssc2v.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: 11.3 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 01:16:51 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 1 2
33 Maximum orthogonalization residual = 1.94235
34 Minimum orthogonalization residual = 0.275215
35 alpha = [ 3 0 1 1 ]
36 beta = [ 2 0 0 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 = 6.0605491858
45
46 Beginning iterations. Basis is STO-3G.
47 565 integrals
48 iter 1 energy = -38.1820699187 delta = 5.64824e-01
49 565 integrals
50 iter 2 energy = -38.4003011385 delta = 1.24674e-01
51 565 integrals
52 iter 3 energy = -38.4180544451 delta = 4.28738e-02
53 565 integrals
54 iter 4 energy = -38.4207818964 delta = 1.77645e-02
55 565 integrals
56 iter 5 energy = -38.4210039537 delta = 4.15403e-03
57 565 integrals
58 iter 6 energy = -38.4210309242 delta = 1.17802e-03
59 565 integrals
60 iter 7 energy = -38.4210325834 delta = 2.78023e-04
61 565 integrals
62 iter 8 energy = -38.4210326590 delta = 6.34829e-05
63 565 integrals
64 iter 9 energy = -38.4210326633 delta = 1.34588e-05
65 565 integrals
66 iter 10 energy = -38.4210326648 delta = 5.94892e-06
67 565 integrals
68 iter 11 energy = -38.4210326652 delta = 3.49557e-06
69
70 <S^2>exact = 2.000000
71 <S^2> = 2.004930
72
73 total scf energy = -38.4210326652
74
75 Projecting the guess density.
76
77 The number of electrons in the guess density = 5
78 Using symmetric orthogonalization.
79 n(basis): 14 2 5 9
80 Maximum orthogonalization residual = 4.53967
81 Minimum orthogonalization residual = 0.0225907
82 The number of electrons in the projected density = 4.99687
83
84 Projecting the guess density.
85
86 The number of electrons in the guess density = 3
87 The number of electrons in the projected density = 2.99893
88
89 alpha = [ 3 0 1 1 ]
90 beta = [ 2 0 0 1 ]
91
92 Molecular formula CH2
93
94 MPQC options:
95 matrixkit = <ReplSCMatrixKit>
96 filename = ./uscf_ch2ukmlyp6311gssc2v
97 restart_file = ./uscf_ch2ukmlyp6311gssc2v.ckpt
98 restart = no
99 checkpoint = no
100 savestate = no
101 do_energy = yes
102 do_gradient = yes
103 optimize = no
104 write_pdb = no
105 print_mole = yes
106 print_timings = yes
107
108 SCF::compute: energy accuracy = 1.0000000e-08
109
110 nuclear repulsion energy = 6.0605491858
111
112 Beginning iterations. Basis is 6-311G**.
113 76162 integrals
114 Total integration points = 4009
115 Integrated electron density error = -0.000033937540
116 iter 1 energy = -38.9826739921 delta = 7.15245e-02
117 76156 integrals
118 Total integration points = 4009
119 Integrated electron density error = -0.000038074819
120 iter 2 energy = -39.0542020363 delta = 1.50617e-02
121 76049 integrals
122 Total integration points = 11317
123 Integrated electron density error = -0.000000742763
124 iter 3 energy = -39.0618733054 delta = 4.66881e-03
125 76062 integrals
126 Total integration points = 11317
127 Integrated electron density error = -0.000000962933
128 iter 4 energy = -39.0633384465 delta = 1.97539e-03
129 76069 integrals
130 Total integration points = 24503
131 Integrated electron density error = -0.000001131053
132 iter 5 energy = -39.0636154607 delta = 8.08895e-04
133 76055 integrals
134 Total integration points = 24503
135 Integrated electron density error = -0.000001135975
136 iter 6 energy = -39.0636605763 delta = 2.96431e-04
137 76130 integrals
138 Total integration points = 24503
139 Integrated electron density error = -0.000001140782
140 iter 7 energy = -39.0636702695 delta = 1.27734e-04
141 76117 integrals
142 Total integration points = 46071
143 Integrated electron density error = -0.000000000112
144 iter 8 energy = -39.0636723814 delta = 4.11643e-05
145 76157 integrals
146 Total integration points = 46071
147 Integrated electron density error = -0.000000000192
148 iter 9 energy = -39.0636726046 delta = 1.44101e-05
149 76152 integrals
150 Total integration points = 46071
151 Integrated electron density error = -0.000000000150
152 iter 10 energy = -39.0636726392 delta = 5.14884e-06
153 76172 integrals
154 Total integration points = 46071
155 Integrated electron density error = -0.000000000126
156 iter 11 energy = -39.0636725474 delta = 2.30942e-06
157 76121 integrals
158 Total integration points = 46071
159 Integrated electron density error = -0.000000000112
160 iter 12 energy = -39.0636725479 delta = 6.53168e-07
161 76154 integrals
162 Total integration points = 46071
163 Integrated electron density error = -0.000000000113
164 iter 13 energy = -39.0636725479 delta = 1.41954e-07
165 76162 integrals
166 Total integration points = 46071
167 Integrated electron density error = -0.000000000113
168 iter 14 energy = -39.0636725479 delta = 7.18984e-08
169 76169 integrals
170 Total integration points = 46071
171 Integrated electron density error = -0.000000000113
172 iter 15 energy = -39.0636725479 delta = 1.32738e-07
173 76170 integrals
174 Total integration points = 46071
175 Integrated electron density error = -0.000000000113
176 iter 16 energy = -39.0636725479 delta = 8.76202e-08
177 76144 integrals
178 Total integration points = 46071
179 Integrated electron density error = -0.000000000113
180 iter 17 energy = -39.0636725479 delta = 6.98295e-08
181 76144 integrals
182 Total integration points = 46071
183 Integrated electron density error = -0.000000000113
184 iter 18 energy = -39.0636725479 delta = 3.81331e-08
185 76105 integrals
186 Total integration points = 46071
187 Integrated electron density error = -0.000000000113
188 iter 19 energy = -39.0636725479 delta = 1.71963e-08
189
190 <S^2>exact = 2.000000
191 <S^2> = 2.002393
192
193 total scf energy = -39.0636725479
194
195 SCF::compute: gradient accuracy = 1.0000000e-06
196
197 Total integration points = 46071
198 Integrated electron density error = 0.000000000045
199 Total Gradient:
200 1 C 0.0000000000 0.0000000000 -0.0667981996
201 2 H -0.0000000000 -0.0115696019 0.0333990998
202 3 H -0.0000000000 0.0115696019 0.0333990998
203
204 Value of the MolecularEnergy: -39.0636725479
205
206
207 Gradient of the MolecularEnergy:
208 1 0.0492160491
209 2 -0.0516988975
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 Molecular Coordinates:
218 IntMolecularCoor Parameters:
219 update_bmat = no
220 scale_bonds = 1.0000000000
221 scale_bends = 1.0000000000
222 scale_tors = 1.0000000000
223 scale_outs = 1.0000000000
224 symmetry_tolerance = 1.000000e-05
225 simple_tolerance = 1.000000e-03
226 coordinate_tolerance = 1.000000e-07
227 have_fixed_values = 0
228 max_update_steps = 100
229 max_update_disp = 0.500000
230 have_fixed_values = 0
231
232 Molecular formula: CH2
233 molecule<Molecule>: (
234 symmetry = c2v
235 unit = "angstrom"
236 { n atoms geometry }={
237 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
238 2 H [ -0.0000000000 0.8570000000 0.5960000000]
239 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
240 }
241 )
242 Atomic Masses:
243 12.00000 1.00783 1.00783
244
245 Bonds:
246 STRE s1 1.10402 1 2 C-H
247 STRE s2 1.10402 1 3 C-H
248 Bends:
249 BEND b1 101.83746 2 1 3 H-C-H
250
251 SymmMolecularCoor Parameters:
252 change_coordinates = no
253 transform_hessian = yes
254 max_kappa2 = 10.000000
255
256 Electronic basis:
257 GaussianBasisSet:
258 nbasis = 30
259 nshell = 13
260 nprim = 24
261 name = "6-311G**"
262 Natural Population Analysis:
263 n atom charge ne(S) ne(P) ne(D)
264 1 C -0.189860 3.312356 2.872417 0.005087
265 2 H 0.094930 0.903917 0.001153
266 3 H 0.094930 0.903917 0.001153
267
268 SCF Parameters:
269 maxiter = 100
270 density_reset_frequency = 10
271 level_shift = 0.250000
272
273 UnrestrictedSCF Parameters:
274 charge = 0.0000000000
275 nalpha = 5
276 nbeta = 3
277 alpha = [ 3 0 1 1 ]
278 beta = [ 2 0 0 1 ]
279
280 Functional:
281 Standard Density Functional: KMLYP
282 Sum of Functionals:
283 +0.5570000000000001 Hartree-Fock Exchange
284 +0.4430000000000000
285 Object of type SlaterXFunctional
286 +0.5520000000000000
287 Object of type VWN1LCFunctional
288 +0.4480000000000000
289 Object of type LYPCFunctional
290 Integrator:
291 RadialAngularIntegrator:
292 Pruned fine grid employed
293 CPU Wall
294mpqc: 21.52 23.87
295 NAO: 0.01 0.01
296 calc: 21.42 23.78
297 compute gradient: 6.71 8.24
298 nuc rep: 0.00 0.00
299 one electron gradient: 0.01 0.01
300 overlap gradient: 0.00 0.00
301 two electron gradient: 6.70 8.23
302 grad: 6.70 8.23
303 integrate: 6.56 8.09
304 two-body: 0.08 0.08
305 vector: 14.71 15.53
306 density: 0.00 0.00
307 evals: 0.01 0.01
308 extrap: 0.02 0.02
309 fock: 14.60 15.42
310 integrate: 14.30 15.10
311 start thread: 0.14 0.14
312 stop thread: 0.00 0.00
313 input: 0.08 0.08
314 vector: 0.02 0.02
315 density: 0.00 0.00
316 evals: 0.00 0.00
317 extrap: 0.01 0.00
318 fock: 0.01 0.01
319 start thread: 0.00 0.00
320 stop thread: 0.00 0.00
321
322 End Time: Tue Feb 21 01:17:15 2006
323
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