source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/clscf_h2ohfksto3gc2v.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: 8.1 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: Sat Apr 6 13:15:06 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/sto-3g.kv.
22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
23
24 CLSCF::init: total charge = 0
25
26 Starting from core Hamiltonian guess
27
28 Using symmetric orthogonalization.
29 n(SO): 4 0 2 1
30 Maximum orthogonalization residual = 1.9104
31 Minimum orthogonalization residual = 0.344888
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::init: total charge = 0
36
37 Using symmetric orthogonalization.
38 n(SO): 4 0 2 1
39 Maximum orthogonalization residual = 1.9104
40 Minimum orthogonalization residual = 0.344888
41 Using guess wavefunction as starting vector
42
43 SCF::compute: energy accuracy = 1.0000000e-06
44
45 integral intermediate storage = 31876 bytes
46 integral cache = 31967676 bytes
47 nuclear repulsion energy = 9.1571164588
48
49 565 integrals
50 iter 1 energy = -74.6468200575 delta = 7.47315e-01
51 565 integrals
52 iter 2 energy = -74.9403205745 delta = 2.28186e-01
53 565 integrals
54 iter 3 energy = -74.9595588694 delta = 6.73664e-02
55 565 integrals
56 iter 4 energy = -74.9606496999 delta = 1.99313e-02
57 565 integrals
58 iter 5 energy = -74.9607021286 delta = 4.63824e-03
59 565 integrals
60 iter 6 energy = -74.9607024815 delta = 3.51696e-04
61 565 integrals
62 iter 7 energy = -74.9607024827 delta = 2.28520e-05
63
64 HOMO is 1 B2 = -0.386942
65 LUMO is 4 A1 = 0.592900
66
67 total scf energy = -74.9607024827
68
69 docc = [ 3 0 1 1 ]
70 nbasis = 7
71
72 Molecular formula H2O
73
74 MPQC options:
75 matrixkit = <ReplSCMatrixKit>
76 filename = clscf_h2ohfksto3gc2v
77 restart_file = clscf_h2ohfksto3gc2v.ckpt
78 restart = no
79 checkpoint = no
80 savestate = no
81 do_energy = yes
82 do_gradient = yes
83 optimize = no
84 write_pdb = no
85 print_mole = yes
86 print_timings = yes
87
88 SCF::compute: energy accuracy = 1.0000000e-08
89
90 Initializing ShellExtent
91 nshell = 4
92 ncell = 26912
93 ave nsh/cell = 1.20363
94 max nsh/cell = 4
95 integral intermediate storage = 31876 bytes
96 integral cache = 31967676 bytes
97 nuclear repulsion energy = 9.1571164588
98
99 Total integration points = 4049
100 Integrated electron density error = 0.000133309377
101 iter 1 energy = -74.9607024827 delta = 7.73012e-01
102 Total integration points = 46071
103 Integrated electron density error = 0.000001551687
104 iter 2 energy = -74.9607024827 delta = 1.42037e-09
105
106 HOMO is 1 B2 = -0.386942
107 LUMO is 4 A1 = 0.592900
108
109 total scf energy = -74.9607024827
110
111 SCF::compute: gradient accuracy = 1.0000000e-06
112
113 Initializing ShellExtent
114 nshell = 4
115 ncell = 26912
116 ave nsh/cell = 1.20363
117 max nsh/cell = 4
118 Total integration points = 46071
119 Integrated electron density error = 0.000001551848
120 Total Gradient:
121 1 O -0.0000000000 0.0000000000 -0.0729842491
122 2 H -0.0120904564 -0.0000000000 0.0364921246
123 3 H 0.0120904564 -0.0000000000 0.0364921246
124
125 Value of the MolecularEnergy: -74.9607024827
126
127
128 Gradient of the MolecularEnergy:
129 1 0.0601402096
130 2 0.0033737908
131
132 Closed Shell Kohn-Sham (CLKS) Parameters:
133 Function Parameters:
134 value_accuracy = 3.528192e-10 (1.000000e-08) (computed)
135 gradient_accuracy = 3.528192e-08 (1.000000e-06) (computed)
136 hessian_accuracy = 0.000000e+00 (1.000000e-04)
137
138 Molecular Coordinates:
139 IntMolecularCoor Parameters:
140 update_bmat = no
141 scale_bonds = 1.0000000000
142 scale_bends = 1.0000000000
143 scale_tors = 1.0000000000
144 scale_outs = 1.0000000000
145 symmetry_tolerance = 1.000000e-05
146 simple_tolerance = 1.000000e-03
147 coordinate_tolerance = 1.000000e-07
148 have_fixed_values = 0
149 max_update_steps = 100
150 max_update_disp = 0.500000
151 have_fixed_values = 0
152
153 Molecular formula: H2O
154 molecule<Molecule>: (
155 symmetry = c2v
156 unit = "angstrom"
157 { n atoms geometry }={
158 1 O [ 0.0000000000 0.0000000000 0.3693729440]
159 2 H [ 0.7839758990 0.0000000000 -0.1846864720]
160 3 H [ -0.7839758990 -0.0000000000 -0.1846864720]
161 }
162 )
163 Atomic Masses:
164 15.99491 1.00783 1.00783
165
166 Bonds:
167 STRE s1 0.96000 1 2 O-H
168 STRE s2 0.96000 1 3 O-H
169 Bends:
170 BEND b1 109.50000 2 1 3 H-O-H
171
172 SymmMolecularCoor Parameters:
173 change_coordinates = no
174 transform_hessian = yes
175 max_kappa2 = 10.000000
176
177 GaussianBasisSet:
178 nbasis = 7
179 nshell = 4
180 nprim = 12
181 name = "STO-3G"
182 Natural Population Analysis:
183 n atom charge ne(S) ne(P)
184 1 O -0.404502 3.732558 4.671944
185 2 H 0.202251 0.797749
186 3 H 0.202251 0.797749
187
188 SCF Parameters:
189 maxiter = 40
190 density_reset_frequency = 10
191 level_shift = 0.000000
192
193 CLSCF Parameters:
194 charge = 0.0000000000
195 ndocc = 5
196 docc = [ 3 0 1 1 ]
197
198 Functional:
199 Standard Density Functional: HFK
200 Sum of Functionals:
201 Integrator:
202 RadialAngularIntegrator:
203 Pruned fine grid employed
204 The following keywords in "clscf_h2ohfksto3gc2v.in" were ignored:
205 mpqc:mole:guess_wavefunction:multiplicity
206 mpqc:mole:multiplicity
207
208 CPU Wall
209mpqc: 1.25 1.41
210 NAO: 0.01 0.01
211 calc: 1.06 1.21
212 compute gradient: 0.72 0.84
213 nuc rep: 0.00 0.00
214 one electron gradient: 0.00 0.01
215 overlap gradient: 0.01 0.00
216 two electron gradient: 0.71 0.83
217 grad: 0.71 0.83
218 integrate: 0.55 0.67
219 two-body: 0.03 0.03
220 contribution: 0.01 0.01
221 start thread: 0.01 0.00
222 stop thread: 0.00 0.00
223 setup: 0.02 0.02
224 vector: 0.34 0.37
225 density: 0.00 0.00
226 evals: 0.00 0.00
227 extrap: 0.01 0.00
228 fock: 0.19 0.23
229 accum: 0.00 0.00
230 init pmax: 0.00 0.00
231 integrate: 0.19 0.22
232 local data: 0.00 0.00
233 setup: 0.00 0.00
234 start thread: 0.00 0.00
235 stop thread: 0.00 0.00
236 sum: 0.00 0.00
237 symm: 0.00 0.00
238 input: 0.18 0.18
239 vector: 0.03 0.04
240 density: 0.00 0.00
241 evals: 0.01 0.00
242 extrap: 0.00 0.01
243 fock: 0.02 0.02
244 accum: 0.00 0.00
245 ao_gmat: 0.00 0.01
246 start thread: 0.00 0.00
247 stop thread: 0.00 0.00
248 init pmax: 0.00 0.00
249 local data: 0.00 0.00
250 setup: 0.02 0.01
251 sum: 0.00 0.00
252 symm: 0.00 0.01
253
254 End Time: Sat Apr 6 13:15:08 2002
255
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