source: ThirdParty/mpqc_open/src/bin/mpqc/validate/METHODSINPUTS/clks_lsdax.out

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 398fcd, checked in by Frederik Heber <heber@…>, 9 years ago

Converted validate subfolder into autotest suite.

  • so long only for target check0.
  • Property mode set to 100644
File size: 8.2 KB
Line 
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 14:03:53 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 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv.
15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv.
16
17 CLSCF::init: total charge = 0
18
19 Starting from core Hamiltonian guess
20
21 Using symmetric orthogonalization.
22 n(SO): 4 0 2 1
23 Maximum orthogonalization residual = 1.91709
24 Minimum orthogonalization residual = 0.341238
25 docc = [ 3 0 1 1 ]
26 nbasis = 7
27
28 CLSCF::init: total charge = 0
29
30 Projecting guess wavefunction into the present basis set
31
32 SCF::compute: energy accuracy = 1.0000000e-06
33
34 integral intermediate storage = 31876 bytes
35 integral cache = 7967676 bytes
36 nuclear repulsion energy = 9.2104861547
37
38 565 integrals
39 iter 1 energy = -74.6502873692 delta = 7.46840e-01
40 565 integrals
41 iter 2 energy = -74.9396377448 delta = 2.26644e-01
42 565 integrals
43 iter 3 energy = -74.9587707069 delta = 6.77230e-02
44 565 integrals
45 iter 4 energy = -74.9598296477 delta = 1.97077e-02
46 565 integrals
47 iter 5 energy = -74.9598805126 delta = 4.60729e-03
48 565 integrals
49 iter 6 energy = -74.9598807963 delta = 3.15131e-04
50 565 integrals
51 iter 7 energy = -74.9598807973 delta = 2.01451e-05
52
53 HOMO is 1 B2 = -0.387218
54 LUMO is 4 A1 = 0.598273
55
56 total scf energy = -74.9598807973
57
58 Projecting the guess density.
59
60 The number of electrons in the guess density = 10
61 Using symmetric orthogonalization.
62 n(SO): 14 2 9 5
63 Maximum orthogonalization residual = 4.47996
64 Minimum orthogonalization residual = 0.0185137
65 The number of electrons in the projected density = 9.99141
66
67 docc = [ 3 0 1 1 ]
68 nbasis = 30
69
70 Molecular formula H2O
71
72 MPQC options:
73 matrixkit = <ReplSCMatrixKit>
74 filename = methods_clks_lsdax
75 restart_file = methods_clks_lsdax.ckpt
76 restart = yes
77 checkpoint = no
78 savestate = no
79 do_energy = yes
80 do_gradient = yes
81 optimize = no
82 write_pdb = no
83 print_mole = yes
84 print_timings = yes
85
86 SCF::compute: energy accuracy = 1.0000000e-08
87
88 Initializing ShellExtent
89 nshell = 13
90 ncell = 54760
91 ave nsh/cell = 1.57949
92 max nsh/cell = 13
93 integral intermediate storage = 260598 bytes
94 integral cache = 15731962 bytes
95 nuclear repulsion energy = 9.2104861547
96
97 Total integration points = 4049
98 Integrated electron density error = -0.000245176044
99 iter 1 energy = -74.8308521799 delta = 9.87174e-02
100 Total integration points = 11317
101 Integrated electron density error = -0.000003149062
102 iter 2 energy = -75.1942166389 delta = 5.22679e-02
103 Total integration points = 11317
104 Integrated electron density error = -0.000012627139
105 iter 3 energy = -75.1644088323 delta = 1.98141e-02
106 Total integration points = 11317
107 Integrated electron density error = -0.000007333794
108 iter 4 energy = -75.2189545619 delta = 1.10224e-02
109 Total integration points = 46071
110 Integrated electron density error = 0.000000604512
111 iter 5 energy = -75.2191475775 delta = 6.14679e-04
112 Total integration points = 46071
113 Integrated electron density error = 0.000000604391
114 iter 6 energy = -75.2191570220 delta = 1.48980e-04
115 Total integration points = 46071
116 Integrated electron density error = 0.000000604277
117 iter 7 energy = -75.2191571413 delta = 1.63231e-05
118 Total integration points = 46071
119 Integrated electron density error = 0.000000604286
120 iter 8 energy = -75.2191571432 delta = 2.36536e-06
121 Total integration points = 46071
122 Integrated electron density error = 0.000000604285
123 iter 9 energy = -75.2191571432 delta = 2.92686e-07
124 Total integration points = 46071
125 Integrated electron density error = 0.000000604285
126 iter 10 energy = -75.2191571432 delta = 1.28847e-08
127
128 HOMO is 1 B2 = -0.188974
129 LUMO is 4 A1 = 0.046423
130
131 total scf energy = -75.2191571432
132
133 SCF::compute: gradient accuracy = 1.0000000e-06
134
135 Initializing ShellExtent
136 nshell = 13
137 ncell = 54760
138 ave nsh/cell = 1.57949
139 max nsh/cell = 13
140 Total integration points = 46071
141 Integrated electron density error = 0.000000604546
142 Total Gradient:
143 1 O -0.0000000000 0.0000000000 -0.0415476754
144 2 H -0.0172468148 0.0000000000 0.0207738377
145 3 H 0.0172468148 -0.0000000000 0.0207738377
146
147 Value of the MolecularEnergy: -75.2191571432
148
149
150 Gradient of the MolecularEnergy:
151 1 -0.0000000000
152 2 0.0000000000
153 3 -0.0415476754
154 4 -0.0172468148
155 5 0.0000000000
156 6 0.0207738377
157 7 0.0172468148
158 8 -0.0000000000
159 9 0.0207738377
160
161 Closed Shell Kohn-Sham (CLKS) Parameters:
162 Function Parameters:
163 value_accuracy = 6.819199e-10 (1.000000e-08) (computed)
164 gradient_accuracy = 6.819199e-08 (1.000000e-06) (computed)
165 hessian_accuracy = 0.000000e+00 (1.000000e-04)
166
167 Molecule:
168 Molecular formula: H2O
169 molecule<Molecule>: (
170 symmetry = c2v
171 unit = "angstrom"
172 { n atoms geometry }={
173 1 O [ 0.0000000000 0.0000000000 0.3700000000]
174 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
175 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
176 }
177 )
178 Atomic Masses:
179 15.99491 1.00783 1.00783
180
181 GaussianBasisSet:
182 nbasis = 30
183 nshell = 13
184 nprim = 24
185 name = "6-311G**"
186 SCF Parameters:
187 maxiter = 40
188 density_reset_frequency = 10
189 level_shift = 0.000000
190
191 CLSCF Parameters:
192 charge = 0.0000000000
193 ndocc = 5
194 docc = [ 3 0 1 1 ]
195
196 Functional:
197 Object of type SlaterXFunctional
198 Integrator:
199 RadialAngularIntegrator:
200 Pruned fine grid employed
201 CPU Wall
202mpqc: 6.65 7.30
203 calc: 6.43 7.08
204 compute gradient: 2.26 2.58
205 nuc rep: 0.00 0.00
206 one electron gradient: 0.03 0.02
207 overlap gradient: 0.01 0.01
208 two electron gradient: 2.22 2.55
209 grad: 2.22 2.55
210 integrate: 1.80 2.10
211 two-body: 0.18 0.20
212 contribution: 0.08 0.10
213 start thread: 0.08 0.08
214 stop thread: 0.00 0.02
215 setup: 0.10 0.10
216 vector: 4.17 4.50
217 density: 0.00 0.00
218 evals: 0.02 0.01
219 extrap: 0.01 0.02
220 fock: 3.89 4.22
221 accum: 0.00 0.00
222 init pmax: 0.00 0.00
223 integrate: 3.61 3.91
224 local data: 0.00 0.00
225 setup: 0.03 0.04
226 start thread: 0.11 0.11
227 stop thread: 0.00 0.02
228 sum: 0.00 0.00
229 symm: 0.05 0.05
230 input: 0.22 0.22
231 vector: 0.04 0.04
232 density: 0.00 0.00
233 evals: 0.02 0.00
234 extrap: 0.01 0.01
235 fock: 0.00 0.02
236 accum: 0.00 0.00
237 ao_gmat: 0.00 0.01
238 start thread: 0.00 0.00
239 stop thread: 0.00 0.00
240 init pmax: 0.00 0.00
241 local data: 0.00 0.00
242 setup: 0.00 0.01
243 sum: 0.00 0.00
244 symm: 0.00 0.01
245
246 End Time: Sat Apr 6 14:04:00 2002
247
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