source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2okmlypsto3gc2v.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: 9.3 KB
Line 
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 01:12:12 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/sto-3g.kv.
25 Reading file /home/mlleinin/src/SC/mpqc-r2.3-branch/mpqc/lib/basis/sto-3g.kv.
26
27 CLSCF::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 docc = [ 3 0 1 1 ]
36 nbasis = 7
37
38 CLSCF::init: total charge = 0
39
40 Using symmetric orthogonalization.
41 n(basis): 4 0 2 1
42 Maximum orthogonalization residual = 1.9104
43 Minimum orthogonalization residual = 0.344888
44 Using guess wavefunction as starting vector
45
46 SCF::compute: energy accuracy = 1.0000000e-06
47
48 nuclear repulsion energy = 9.1571164588
49
50 integral intermediate storage = 16350 bytes
51 integral cache = 31983202 bytes
52 Beginning iterations. Basis is STO-3G.
53 565 integrals
54 iter 1 energy = -74.6468200575 delta = 7.47315e-01
55 565 integrals
56 iter 2 energy = -74.9403205745 delta = 2.28186e-01
57 565 integrals
58 iter 3 energy = -74.9595588694 delta = 6.73664e-02
59 565 integrals
60 iter 4 energy = -74.9606496999 delta = 1.99313e-02
61 565 integrals
62 iter 5 energy = -74.9607021286 delta = 4.63824e-03
63 565 integrals
64 iter 6 energy = -74.9607024815 delta = 3.51696e-04
65 565 integrals
66 iter 7 energy = -74.9607024827 delta = 2.28520e-05
67
68 HOMO is 1 B2 = -0.386942
69 LUMO is 4 A1 = 0.592900
70
71 total scf energy = -74.9607024827
72
73 docc = [ 3 0 1 1 ]
74 nbasis = 7
75
76 Molecular formula H2O
77
78 The following keywords in "./clscf_h2okmlypsto3gc2v.in" were ignored:
79 mpqc:mole:guess_wavefunction:multiplicity
80 mpqc:mole:multiplicity
81
82 MPQC options:
83 matrixkit = <ReplSCMatrixKit>
84 filename = ./clscf_h2okmlypsto3gc2v
85 restart_file = ./clscf_h2okmlypsto3gc2v.ckpt
86 restart = no
87 checkpoint = no
88 savestate = no
89 do_energy = yes
90 do_gradient = yes
91 optimize = no
92 write_pdb = no
93 print_mole = yes
94 print_timings = yes
95
96 SCF::compute: energy accuracy = 1.0000000e-08
97
98 nuclear repulsion energy = 9.1571164588
99
100 integral intermediate storage = 16350 bytes
101 integral cache = 31983202 bytes
102 Beginning iterations. Basis is STO-3G.
103 565 integrals
104 Total integration points = 4009
105 Integrated electron density error = 0.000130126989
106 iter 1 energy = -75.1917753053 delta = 7.73012e-01
107 565 integrals
108 Total integration points = 24503
109 Integrated electron density error = -0.000001911166
110 iter 2 energy = -75.1919110997 delta = 6.00285e-03
111 565 integrals
112 Total integration points = 24503
113 Integrated electron density error = -0.000001911626
114 iter 3 energy = -75.1919265784 delta = 2.22759e-03
115 565 integrals
116 Total integration points = 46071
117 Integrated electron density error = 0.000001552125
118 iter 4 energy = -75.1919263720 delta = 4.55761e-04
119 565 integrals
120 Total integration points = 46071
121 Integrated electron density error = 0.000001552157
122 iter 5 energy = -75.1919264064 delta = 1.36632e-04
123 565 integrals
124 Total integration points = 46071
125 Integrated electron density error = 0.000001552076
126 iter 6 energy = -75.1919264064 delta = 1.04178e-07
127 565 integrals
128 Total integration points = 46071
129 Integrated electron density error = 0.000001552076
130 iter 7 energy = -75.1919264064 delta = 2.10691e-08
131
132 HOMO is 1 B2 = -0.272916
133 LUMO is 4 A1 = 0.435364
134
135 total scf energy = -75.1919264064
136
137 SCF::compute: gradient accuracy = 1.0000000e-06
138
139 Total integration points = 46071
140 Integrated electron density error = 0.000001552238
141 Total Gradient:
142 1 O -0.0000000000 0.0000000000 -0.0834605014
143 2 H -0.0193618979 -0.0000000000 0.0417302507
144 3 H 0.0193618979 0.0000000000 0.0417302507
145
146 Value of the MolecularEnergy: -75.1919264064
147
148
149 Gradient of the MolecularEnergy:
150 1 0.0699130965
151 2 -0.0046960793
152
153 Closed Shell Kohn-Sham (CLKS) Parameters:
154 Function Parameters:
155 value_accuracy = 4.587663e-10 (1.000000e-08) (computed)
156 gradient_accuracy = 4.587663e-08 (1.000000e-06) (computed)
157 hessian_accuracy = 0.000000e+00 (1.000000e-04)
158
159 Molecular Coordinates:
160 IntMolecularCoor Parameters:
161 update_bmat = no
162 scale_bonds = 1.0000000000
163 scale_bends = 1.0000000000
164 scale_tors = 1.0000000000
165 scale_outs = 1.0000000000
166 symmetry_tolerance = 1.000000e-05
167 simple_tolerance = 1.000000e-03
168 coordinate_tolerance = 1.000000e-07
169 have_fixed_values = 0
170 max_update_steps = 100
171 max_update_disp = 0.500000
172 have_fixed_values = 0
173
174 Molecular formula: H2O
175 molecule<Molecule>: (
176 symmetry = c2v
177 unit = "angstrom"
178 { n atoms geometry }={
179 1 O [ 0.0000000000 0.0000000000 0.3693729440]
180 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
181 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
182 }
183 )
184 Atomic Masses:
185 15.99491 1.00783 1.00783
186
187 Bonds:
188 STRE s1 0.96000 1 2 O-H
189 STRE s2 0.96000 1 3 O-H
190 Bends:
191 BEND b1 109.50000 2 1 3 H-O-H
192
193 SymmMolecularCoor Parameters:
194 change_coordinates = no
195 transform_hessian = yes
196 max_kappa2 = 10.000000
197
198 Electronic basis:
199 GaussianBasisSet:
200 nbasis = 7
201 nshell = 4
202 nprim = 12
203 name = "STO-3G"
204 Natural Population Analysis:
205 n atom charge ne(S) ne(P)
206 1 O -0.426018 3.738409 4.687609
207 2 H 0.213009 0.786991
208 3 H 0.213009 0.786991
209
210 SCF Parameters:
211 maxiter = 100
212 density_reset_frequency = 10
213 level_shift = 0.000000
214
215 CLSCF Parameters:
216 charge = 0.0000000000
217 ndocc = 5
218 docc = [ 3 0 1 1 ]
219
220 Functional:
221 Standard Density Functional: KMLYP
222 Sum of Functionals:
223 +0.5570000000000001 Hartree-Fock Exchange
224 +0.4430000000000000
225 Object of type SlaterXFunctional
226 +0.5520000000000000
227 Object of type VWN1LCFunctional
228 +0.4480000000000000
229 Object of type LYPCFunctional
230 Integrator:
231 RadialAngularIntegrator:
232 Pruned fine grid employed
233 CPU Wall
234mpqc: 2.05 2.05
235 NAO: 0.00 0.00
236 calc: 1.99 1.99
237 compute gradient: 0.74 0.74
238 nuc rep: 0.00 0.00
239 one electron gradient: 0.00 0.00
240 overlap gradient: 0.00 0.00
241 two electron gradient: 0.73 0.73
242 grad: 0.73 0.73
243 integrate: 0.70 0.70
244 two-body: 0.01 0.01
245 contribution: 0.00 0.00
246 start thread: 0.00 0.00
247 stop thread: 0.00 0.00
248 setup: 0.00 0.00
249 vector: 1.26 1.26
250 density: 0.00 0.00
251 evals: 0.00 0.00
252 extrap: 0.01 0.00
253 fock: 1.21 1.22
254 accum: 0.00 0.00
255 init pmax: 0.00 0.00
256 integrate: 1.20 1.21
257 local data: 0.00 0.00
258 setup: 0.00 0.00
259 start thread: 0.01 0.00
260 stop thread: 0.00 0.00
261 sum: 0.00 0.00
262 symm: 0.00 0.00
263 input: 0.06 0.05
264 vector: 0.01 0.01
265 density: 0.00 0.00
266 evals: 0.00 0.00
267 extrap: 0.00 0.00
268 fock: 0.01 0.01
269 accum: 0.00 0.00
270 ao_gmat: 0.00 0.00
271 start thread: 0.00 0.00
272 stop thread: 0.00 0.00
273 init pmax: 0.00 0.00
274 local data: 0.00 0.00
275 setup: 0.00 0.00
276 sum: 0.00 0.00
277 symm: 0.00 0.00
278
279 End Time: Tue Feb 21 01:12:14 2006
280
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