source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/uscf_ch2ubpw916311gssc2v.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: 10.1 KB
RevLine 
[0b990d]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: Sun Apr 7 06:16:34 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 USCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 1 2
30 Maximum orthogonalization residual = 1.94235
31 Minimum orthogonalization residual = 0.275215
32 alpha = [ 3 0 1 1 ]
33 beta = [ 2 0 0 1 ]
34
35 USCF::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 = 6.0605491858
42
43 iter 1 energy = -38.1820699187 delta = 5.64824e-01
44 iter 2 energy = -38.4003011385 delta = 1.24674e-01
45 iter 3 energy = -38.4180544451 delta = 4.28738e-02
46 iter 4 energy = -38.4207818964 delta = 1.77645e-02
47 iter 5 energy = -38.4210039537 delta = 4.15403e-03
48 iter 6 energy = -38.4210309242 delta = 1.17802e-03
49 iter 7 energy = -38.4210325834 delta = 2.78023e-04
50 iter 8 energy = -38.4210326590 delta = 6.34829e-05
51 iter 9 energy = -38.4210326633 delta = 1.34588e-05
52 iter 10 energy = -38.4210326648 delta = 5.94892e-06
53 iter 11 energy = -38.4210326652 delta = 3.49557e-06
54
55 <S^2>exact = 2.000000
56 <S^2> = 2.004930
57
58 total scf energy = -38.4210326652
59
60 Projecting the guess density.
61
62 The number of electrons in the guess density = 5
63 Using symmetric orthogonalization.
64 n(SO): 14 2 5 9
65 Maximum orthogonalization residual = 4.53967
66 Minimum orthogonalization residual = 0.0225907
67 The number of electrons in the projected density = 4.99687
68
69 Projecting the guess density.
70
71 The number of electrons in the guess density = 3
72 The number of electrons in the projected density = 2.99893
73
74 alpha = [ 3 0 1 1 ]
75 beta = [ 2 0 0 1 ]
76
77 Molecular formula CH2
78
79 MPQC options:
80 matrixkit = <ReplSCMatrixKit>
81 filename = uscf_ch2ubpw916311gssc2v
82 restart_file = uscf_ch2ubpw916311gssc2v.ckpt
83 restart = no
84 checkpoint = no
85 savestate = no
86 do_energy = yes
87 do_gradient = yes
88 optimize = no
89 write_pdb = no
90 print_mole = yes
91 print_timings = yes
92
93 SCF::compute: energy accuracy = 1.0000000e-08
94
95 Initializing ShellExtent
96 nshell = 13
97 ncell = 54760
98 ave nsh/cell = 1.85464
99 max nsh/cell = 13
100 nuclear repulsion energy = 6.0605491858
101
102 Total integration points = 4049
103 Integrated electron density error = -0.000032523730
104 iter 1 energy = -39.0584578261 delta = 7.15245e-02
105 Total integration points = 4049
106 Integrated electron density error = -0.000032865840
107 iter 2 energy = -39.1342113383 delta = 1.78620e-02
108 Total integration points = 11317
109 Integrated electron density error = -0.000001118162
110 iter 3 energy = -39.1385234212 delta = 4.01060e-03
111 Total integration points = 11317
112 Integrated electron density error = -0.000001264612
113 iter 4 energy = -39.1390760924 delta = 1.42644e-03
114 Total integration points = 24639
115 Integrated electron density error = -0.000000454258
116 iter 5 energy = -39.1391909095 delta = 4.73122e-04
117 Total integration points = 24639
118 Integrated electron density error = -0.000000457855
119 iter 6 energy = -39.1392109001 delta = 1.87957e-04
120 Total integration points = 46071
121 Integrated electron density error = 0.000000000428
122 iter 7 energy = -39.1392142821 delta = 6.77987e-05
123 Total integration points = 46071
124 Integrated electron density error = 0.000000000279
125 iter 8 energy = -39.1392149897 delta = 3.22222e-05
126 Total integration points = 46071
127 Integrated electron density error = 0.000000000306
128 iter 9 energy = -39.1392151004 delta = 1.19908e-05
129 Total integration points = 46071
130 Integrated electron density error = 0.000000000350
131 iter 10 energy = -39.1392151175 delta = 4.63144e-06
132 Total integration points = 46071
133 Integrated electron density error = 0.000000000365
134 iter 11 energy = -39.1392151996 delta = 2.06815e-06
135 Total integration points = 46071
136 Integrated electron density error = 0.000000000376
137 iter 12 energy = -39.1392151999 delta = 7.71587e-07
138 Total integration points = 46071
139 Integrated electron density error = 0.000000000375
140 iter 13 energy = -39.1392151999 delta = 3.09179e-07
141 Total integration points = 46071
142 Integrated electron density error = 0.000000000375
143 iter 14 energy = -39.1392151999 delta = 1.35259e-07
144 Total integration points = 46071
145 Integrated electron density error = 0.000000000375
146 iter 15 energy = -39.1392151999 delta = 9.06647e-08
147 Total integration points = 46071
148 Integrated electron density error = 0.000000000375
149 iter 16 energy = -39.1392151999 delta = 1.45134e-07
150 Total integration points = 46071
151 Integrated electron density error = 0.000000000375
152 iter 17 energy = -39.1392151999 delta = 3.73596e-08
153 Total integration points = 46071
154 Integrated electron density error = 0.000000000375
155 iter 18 energy = -39.1392151999 delta = 1.90270e-08
156
157 <S^2>exact = 2.000000
158 <S^2> = 2.002136
159
160 total scf energy = -39.1392151999
161
162 SCF::compute: gradient accuracy = 1.0000000e-06
163
164 Initializing ShellExtent
165 nshell = 13
166 ncell = 54760
167 ave nsh/cell = 1.85464
168 max nsh/cell = 13
169 Total integration points = 46071
170 Integrated electron density error = 0.000000000511
171 Total Gradient:
172 1 C 0.0000000003 -0.0000000005 -0.0508509318
173 2 H -0.0000000005 -0.0182637864 0.0254254655
174 3 H 0.0000000002 0.0182637869 0.0254254663
175
176 Value of the MolecularEnergy: -39.1392151999
177
178
179 Gradient of the MolecularEnergy:
180 1 0.0346250418
181 2 -0.0553057157
182
183 Unrestricted Kohn-Sham (UKS) Parameters:
184 Function Parameters:
185 value_accuracy = 8.135765e-09 (1.000000e-08) (computed)
186 gradient_accuracy = 8.135765e-07 (1.000000e-06) (computed)
187 hessian_accuracy = 0.000000e+00 (1.000000e-04)
188
189 Molecular Coordinates:
190 IntMolecularCoor Parameters:
191 update_bmat = no
192 scale_bonds = 1.0000000000
193 scale_bends = 1.0000000000
194 scale_tors = 1.0000000000
195 scale_outs = 1.0000000000
196 symmetry_tolerance = 1.000000e-05
197 simple_tolerance = 1.000000e-03
198 coordinate_tolerance = 1.000000e-07
199 have_fixed_values = 0
200 max_update_steps = 100
201 max_update_disp = 0.500000
202 have_fixed_values = 0
203
204 Molecular formula: CH2
205 molecule<Molecule>: (
206 symmetry = c2v
207 unit = "angstrom"
208 { n atoms geometry }={
209 1 C [ 0.0000000000 0.0000000000 -0.1000000000]
210 2 H [ -0.0000000000 0.8570000000 0.5960000000]
211 3 H [ -0.0000000000 -0.8570000000 0.5960000000]
212 }
213 )
214 Atomic Masses:
215 12.00000 1.00783 1.00783
216
217 Bonds:
218 STRE s1 1.10402 1 2 C-H
219 STRE s2 1.10402 1 3 C-H
220 Bends:
221 BEND b1 101.83746 2 1 3 H-C-H
222
223 SymmMolecularCoor Parameters:
224 change_coordinates = no
225 transform_hessian = yes
226 max_kappa2 = 10.000000
227
228 GaussianBasisSet:
229 nbasis = 30
230 nshell = 13
231 nprim = 24
232 name = "6-311G**"
233 Natural Population Analysis:
234 n atom charge ne(S) ne(P) ne(D)
235 1 C -0.182296 3.314564 2.863757 0.003974
236 2 H 0.091148 0.907839 0.001014
237 3 H 0.091148 0.907839 0.001014
238
239 SCF Parameters:
240 maxiter = 100
241 density_reset_frequency = 10
242 level_shift = 0.250000
243
244 UnrestrictedSCF Parameters:
245 charge = 0.0000000000
246 nalpha = 5
247 nbeta = 3
248 alpha = [ 3 0 1 1 ]
249 beta = [ 2 0 0 1 ]
250
251 Functional:
252 Standard Density Functional: BPW91
253 Sum of Functionals:
254 +1.0000000000000000
255 Object of type SlaterXFunctional
256 +1.0000000000000000
257 Object of type Becke88XFunctional
258 +1.0000000000000000
259 Object of type PW91CFunctional
260 Integrator:
261 RadialAngularIntegrator:
262 Pruned fine grid employed
263 CPU Wall
264mpqc: 50.68 71.66
265 NAO: 0.04 0.03
266 calc: 50.36 71.31
267 compute gradient: 12.45 16.01
268 nuc rep: 0.00 0.00
269 one electron gradient: 0.03 0.03
270 overlap gradient: 0.01 0.01
271 two electron gradient: 12.41 15.97
272 grad: 12.41 15.97
273 integrate: 11.95 15.47
274 two-body: 0.17 0.22
275 vector: 37.91 55.30
276 density: 0.00 0.01
277 evals: 0.02 0.04
278 extrap: 0.05 0.05
279 fock: 37.51 54.90
280 integrate: 36.73 54.06
281 start thread: 0.17 0.20
282 stop thread: 0.00 0.02
283 input: 0.28 0.31
284 vector: 0.11 0.10
285 density: 0.02 0.01
286 evals: 0.01 0.01
287 extrap: 0.01 0.02
288 fock: 0.06 0.06
289 start thread: 0.00 0.00
290 stop thread: 0.00 0.00
291
292 End Time: Sun Apr 7 06:17:45 2002
293
Note: See TracBrowser for help on using the repository browser.