source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/dft_sih2hfsultrafine631gsc2v.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: 10.0 KB
Line 
1
2 MPQC: Massively Parallel Quantum Chemistry
3 Version 2.3.0-alpha
4
5 Machine: i686-pc-linux-gnu
6 User: cljanss@n106
7 Start Time: Sun Jan 9 18:51:42 2005
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/cljanss/src/SC/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/cljanss/src/SC/lib/basis/6-31gS.kv.
25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv.
26
27 CLSCF::init: total charge = 0
28
29 docc = [ 5 0 1 2 ]
30 nbasis = 11
31
32 CLSCF::init: total charge = 0
33
34 docc = [ 5 0 1 2 ]
35 nbasis = 23
36
37 Molecular formula H2Si
38
39 MPQC options:
40 matrixkit = <ReplSCMatrixKit>
41 filename = dft_sih2hfsultrafine631gsc2v
42 restart_file = dft_sih2hfsultrafine631gsc2v.ckpt
43 restart = no
44 checkpoint = no
45 savestate = no
46 do_energy = yes
47 do_gradient = yes
48 optimize = no
49 write_pdb = no
50 print_mole = yes
51 print_timings = yes
52
53
54 SCF::compute: energy accuracy = 1.0000000e-08
55
56 integral intermediate storage = 132965 bytes
57 integral cache = 31862619 bytes
58 Projecting guess wavefunction into the present basis set
59
60 SCF::compute: energy accuracy = 1.0000000e-06
61
62 integral intermediate storage = 20487 bytes
63 integral cache = 31978457 bytes
64 Starting from core Hamiltonian guess
65
66 Using symmetric orthogonalization.
67 n(basis): 6 0 2 3
68 Maximum orthogonalization residual = 1.80415
69 Minimum orthogonalization residual = 0.330505
70 nuclear repulsion energy = 10.0631611498
71
72 2796 integrals
73 iter 1 energy = -286.3662581425 delta = 6.84190e-01
74 2787 integrals
75 iter 2 energy = -286.6598438145 delta = 1.78694e-01
76 2797 integrals
77 iter 3 energy = -286.6643181933 delta = 2.23560e-02
78 2795 integrals
79 iter 4 energy = -286.6644468649 delta = 4.84680e-03
80 2797 integrals
81 iter 5 energy = -286.6644522415 delta = 9.27206e-04
82 2771 integrals
83 iter 6 energy = -286.6644523382 delta = 1.08534e-04
84 2797 integrals
85 iter 7 energy = -286.6644523028 delta = 7.07504e-06
86
87 HOMO is 5 A1 = -0.229589
88 LUMO is 2 B1 = 0.220600
89
90 total scf energy = -286.6644523028
91
92 Projecting the guess density.
93
94 The number of electrons in the guess density = 16
95 Using symmetric orthogonalization.
96 n(basis): 12 1 4 6
97 Maximum orthogonalization residual = 4.39275
98 Minimum orthogonalization residual = 0.00980738
99 The number of electrons in the projected density = 15.9694
100
101 nuclear repulsion energy = 10.0631611498
102
103 39014 integrals
104 Total integration points = 5683
105 Integrated electron density error = 0.000075145180
106 iter 1 energy = -288.0645990983 delta = 3.25257e-01
107 38962 integrals
108 Total integration points = 5683
109 Integrated electron density error = 0.000178775795
110 iter 2 energy = -288.2222119482 delta = 1.21280e-01
111 39024 integrals
112 Total integration points = 14755
113 Integrated electron density error = -0.000017244090
114 iter 3 energy = -288.2361960212 delta = 4.49735e-02
115 38971 integrals
116 Total integration points = 14755
117 Integrated electron density error = -0.000019361136
118 iter 4 energy = -288.2391353265 delta = 1.45727e-02
119 39024 integrals
120 Total integration points = 31151
121 Integrated electron density error = -0.000004244998
122 iter 5 energy = -288.2391915450 delta = 1.91849e-03
123 38972 integrals
124 Total integration points = 31151
125 Integrated electron density error = -0.000004205449
126 iter 6 energy = -288.2392176418 delta = 8.33455e-04
127 39024 integrals
128 Total integration points = 55817
129 Integrated electron density error = 0.000000160436
130 iter 7 energy = -288.2392099218 delta = 1.17796e-04
131 39024 integrals
132 Total integration points = 346099
133 Integrated electron density error = -0.000000001991
134 iter 8 energy = -288.2392098172 delta = 4.47996e-06
135 39021 integrals
136 Total integration points = 346099
137 Integrated electron density error = -0.000000001991
138 iter 9 energy = -288.2392098210 delta = 5.99267e-06
139 38967 integrals
140 Total integration points = 346099
141 Integrated electron density error = -0.000000001992
142 iter 10 energy = -288.2392098211 delta = 9.57957e-07
143 39024 integrals
144 Total integration points = 346099
145 Integrated electron density error = -0.000000001990
146 iter 11 energy = -288.2392098211 delta = 7.65356e-08
147
148 HOMO is 5 A1 = -0.164441
149 LUMO is 2 B1 = -0.113839
150
151 total scf energy = -288.2392098211
152
153 SCF::compute: gradient accuracy = 1.0000000e-06
154
155 Total integration points = 346099
156 Integrated electron density error = -0.000000002327
157 Total Gradient:
158 1 Si -0.0000000000 -0.0000000000 -0.0298723692
159 2 H -0.0000000000 0.0116327396 0.0149361846
160 3 H 0.0000000000 -0.0116327396 0.0149361846
161Value of the MolecularEnergy: -288.2392098211
162
163
164 Gradient of the MolecularEnergy:
165 1 -0.0277050347
166 2 -0.0000359850
167
168 Closed Shell Kohn-Sham (CLKS) Parameters:
169 Function Parameters:
170 value_accuracy = 7.979214e-09 (1.000000e-08) (computed)
171 gradient_accuracy = 7.979214e-07 (1.000000e-06) (computed)
172 hessian_accuracy = 0.000000e+00 (1.000000e-04)
173
174 Molecular Coordinates:
175 IntMolecularCoor Parameters:
176 update_bmat = no
177 scale_bonds = 1.0000000000
178 scale_bends = 1.0000000000
179 scale_tors = 1.0000000000
180 scale_outs = 1.0000000000
181 symmetry_tolerance = 1.000000e-05
182 simple_tolerance = 1.000000e-03
183 coordinate_tolerance = 1.000000e-07
184 have_fixed_values = 0
185 max_update_steps = 100
186 max_update_disp = 0.500000
187 have_fixed_values = 0
188
189 Molecular formula: H2Si
190 molecule<Molecule>: (
191 symmetry = c2v
192 unit = "angstrom"
193 { n atoms geometry }={
194 1 Si [ 0.0000000000 0.0000000000 0.0236100000]
195 2 H [ 0.0000000000 -1.0971000000 -1.0118100000]
196 3 H [ 0.0000000000 1.0971000000 -1.0118100000]
197 }
198 )
199 Atomic Masses:
200 27.97693 1.00783 1.00783
201
202 Bonds:
203 STRE s1 1.50855 1 2 Si-H
204 STRE s2 1.50855 1 3 Si-H
205 Bends:
206 BEND b1 93.31347 2 1 3 H-Si-H
207
208 SymmMolecularCoor Parameters:
209 change_coordinates = no
210 transform_hessian = yes
211 max_kappa2 = 10.000000
212
213 GaussianBasisSet:
214 nbasis = 23
215 nshell = 9
216 nprim = 25
217 name = "6-31G*"
218 Natural Population Analysis:
219 n atom charge ne(S) ne(P) ne(D)
220 1 Si 0.483821 5.731249 7.766026 0.018904
221 2 H -0.241911 1.241911
222 3 H -0.241911 1.241911
223
224 SCF Parameters:
225 maxiter = 40
226 density_reset_frequency = 10
227 level_shift = 0.000000
228
229 CLSCF Parameters:
230 charge = 0.0000000000
231 ndocc = 8
232 docc = [ 5 0 1 2 ]
233
234 Functional:
235 Standard Density Functional: HFS
236 Sum of Functionals:
237 +1.0000000000000000
238 Object of type SlaterXFunctional
239 Integrator:
240 RadialAngularIntegrator:
241 Pruned ultrafine grid employed
242 The following keywords in "dft_sih2hfsultrafine631gsc2v.in" were ignored:
243 mpqc:mole:guess_wavefunction:multiplicity
244 mpqc:mole:multiplicity
245
246 CPU Wall
247mpqc: 17.03 17.04
248 NAO: 0.01 0.01
249 calc: 16.96 16.96
250 compute gradient: 5.77 5.77
251 nuc rep: 0.00 0.00
252 one electron gradient: 0.01 0.01
253 overlap gradient: 0.00 0.00
254 two electron gradient: 5.76 5.76
255 grad: 5.76 5.76
256 integrate: 5.55 5.56
257 two-body: 0.09 0.09
258 contribution: 0.04 0.03
259 start thread: 0.04 0.03
260 stop thread: 0.00 0.00
261 setup: 0.05 0.06
262 vector: 11.19 11.19
263 density: 0.00 0.00
264 evals: 0.00 0.01
265 extrap: 0.03 0.01
266 fock: 10.99 10.99
267 accum: 0.00 0.00
268 init pmax: 0.00 0.00
269 integrate: 10.79 10.80
270 local data: 0.00 0.00
271 setup: 0.04 0.01
272 start thread: 0.11 0.12
273 stop thread: 0.00 0.00
274 sum: 0.00 0.00
275 symm: 0.03 0.02
276 vector: 0.04 0.03
277 density: 0.01 0.00
278 evals: 0.00 0.00
279 extrap: 0.01 0.00
280 fock: 0.01 0.02
281 accum: 0.00 0.00
282 ao_gmat: 0.00 0.01
283 start thread: 0.00 0.01
284 stop thread: 0.00 0.00
285 init pmax: 0.00 0.00
286 local data: 0.00 0.00
287 setup: 0.00 0.00
288 sum: 0.00 0.00
289 symm: 0.01 0.01
290 input: 0.06 0.06
291
292 End Time: Sun Jan 9 18:51:59 2005
293
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