source: ThirdParty/mpqc_open/src/bin/mpqc/validate/ref/orthog_h2ohfs6311ppgssc2vt1gs.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: 9.7 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 14:14:42 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/6-311PPgSS.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 = 1.91709
31 Minimum orthogonalization residual = 0.341238
32 docc = [ 3 0 1 1 ]
33 nbasis = 7
34
35 CLSCF::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 integral intermediate storage = 31876 bytes
42 integral cache = 31967676 bytes
43 nuclear repulsion energy = 9.2104861547
44
45 565 integrals
46 iter 1 energy = -74.6502873692 delta = 7.46840e-01
47 565 integrals
48 iter 2 energy = -74.9396377448 delta = 2.26644e-01
49 565 integrals
50 iter 3 energy = -74.9587707069 delta = 6.77230e-02
51 565 integrals
52 iter 4 energy = -74.9598296477 delta = 1.97077e-02
53 565 integrals
54 iter 5 energy = -74.9598805126 delta = 4.60729e-03
55 565 integrals
56 iter 6 energy = -74.9598807963 delta = 3.15131e-04
57 565 integrals
58 iter 7 energy = -74.9598807973 delta = 2.01451e-05
59
60 HOMO is 1 B2 = -0.387218
61 LUMO is 4 A1 = 0.598273
62
63 total scf energy = -74.9598807973
64
65 Projecting the guess density.
66
67 The number of electrons in the guess density = 10
68 Using Gram-Schmidt orthogonalization.
69 n(SO): 17 2 11 6
70 n(orthog SO): 16 2 9 6
71 WARNING: 3 basis functions discarded.
72 Maximum orthogonalization residual = 1
73 Minimum orthogonalization residual = 0.0964867
74 The number of electrons in the projected density = 9.99345
75
76 docc = [ 3 0 1 1 ]
77 nbasis = 36
78
79 Molecular formula H2O
80
81 MPQC options:
82 matrixkit = <ReplSCMatrixKit>
83 filename = orthog_h2ohfs6311ppgssc2vt1gs
84 restart_file = orthog_h2ohfs6311ppgssc2vt1gs.ckpt
85 restart = no
86 checkpoint = no
87 savestate = no
88 do_energy = yes
89 do_gradient = yes
90 optimize = no
91 write_pdb = no
92 print_mole = yes
93 print_timings = yes
94
95 SCF::compute: energy accuracy = 1.0000000e-08
96
97 Initializing ShellExtent
98 nshell = 16
99 ncell = 238144
100 ave nsh/cell = 1.59663
101 max nsh/cell = 16
102 integral intermediate storage = 277872 bytes
103 integral cache = 31711472 bytes
104 nuclear repulsion energy = 9.2104861547
105
106 Total integration points = 4049
107 Integrated electron density error = -0.000265090581
108 iter 1 energy = -74.8462050272 delta = 8.45371e-02
109 Total integration points = 11317
110 Integrated electron density error = -0.000048130932
111 iter 2 energy = -75.1713120168 delta = 4.01076e-02
112 Total integration points = 11317
113 Integrated electron density error = -0.000020917885
114 iter 3 energy = -75.0604527332 delta = 2.23051e-02
115 Total integration points = 11317
116 Integrated electron density error = -0.000022800850
117 iter 4 energy = -75.2296985577 delta = 1.12989e-02
118 Total integration points = 24639
119 Integrated electron density error = -0.000010381062
120 iter 5 energy = -75.2341554605 delta = 2.40616e-03
121 Total integration points = 46071
122 Integrated electron density error = 0.000000563306
123 iter 6 energy = -75.2341563737 delta = 8.50034e-05
124 Total integration points = 46071
125 Integrated electron density error = 0.000000563430
126 iter 7 energy = -75.2341565386 delta = 1.58145e-05
127 Total integration points = 46071
128 Integrated electron density error = 0.000000565673
129 iter 8 energy = -75.2341565384 delta = 1.11660e-06
130 Total integration points = 46071
131 Integrated electron density error = 0.000000565682
132 iter 9 energy = -75.2341565386 delta = 6.05368e-07
133 Total integration points = 46071
134 Integrated electron density error = 0.000000565709
135 iter 10 energy = -75.2341565387 delta = 1.10039e-07
136
137 HOMO is 1 B2 = -0.222403
138 LUMO is 4 A1 = -0.008697
139
140 total scf energy = -75.2341565387
141
142 SCF::compute: gradient accuracy = 1.0000000e-06
143
144 Initializing ShellExtent
145 nshell = 16
146 ncell = 238144
147 ave nsh/cell = 1.59663
148 max nsh/cell = 16
149 Total integration points = 46071
150 Integrated electron density error = 0.000000541243
151 Total Gradient:
152 1 O -0.0000000000 -0.0000000000 -0.0382244588
153 2 H -0.0197333945 0.0000000000 0.0191122294
154 3 H 0.0197333945 -0.0000000000 0.0191122294
155
156 Value of the MolecularEnergy: -75.2341565387
157
158
159 Gradient of the MolecularEnergy:
160 1 0.0341249854
161 2 -0.0191692662
162
163 Closed Shell Kohn-Sham (CLKS) Parameters:
164 Function Parameters:
165 value_accuracy = 4.096201e-09 (1.000000e-08) (computed)
166 gradient_accuracy = 4.096201e-07 (1.000000e-06) (computed)
167 hessian_accuracy = 0.000000e+00 (1.000000e-04)
168
169 Molecular Coordinates:
170 IntMolecularCoor Parameters:
171 update_bmat = no
172 scale_bonds = 1.0000000000
173 scale_bends = 1.0000000000
174 scale_tors = 1.0000000000
175 scale_outs = 1.0000000000
176 symmetry_tolerance = 1.000000e-05
177 simple_tolerance = 1.000000e-03
178 coordinate_tolerance = 1.000000e-07
179 have_fixed_values = 0
180 max_update_steps = 100
181 max_update_disp = 0.500000
182 have_fixed_values = 0
183
184 Molecular formula: H2O
185 molecule<Molecule>: (
186 symmetry = c2v
187 unit = "angstrom"
188 { n atoms geometry }={
189 1 O [ 0.0000000000 0.0000000000 0.3700000000]
190 2 H [ 0.7800000000 0.0000000000 -0.1800000000]
191 3 H [ -0.7800000000 -0.0000000000 -0.1800000000]
192 }
193 )
194 Atomic Masses:
195 15.99491 1.00783 1.00783
196
197 Bonds:
198 STRE s1 0.95441 1 2 O-H
199 STRE s2 0.95441 1 3 O-H
200 Bends:
201 BEND b1 109.62251 2 1 3 H-O-H
202
203 SymmMolecularCoor Parameters:
204 change_coordinates = no
205 transform_hessian = yes
206 max_kappa2 = 10.000000
207
208 GaussianBasisSet:
209 nbasis = 36
210 nshell = 16
211 nprim = 27
212 name = "6-311++G**"
213 Natural Population Analysis:
214 n atom charge ne(S) ne(P) ne(D)
215 1 O -0.947466 3.732487 5.208488 0.006491
216 2 H 0.473733 0.523091 0.003176
217 3 H 0.473733 0.523091 0.003176
218
219 SCF Parameters:
220 maxiter = 40
221 density_reset_frequency = 10
222 level_shift = 0.000000
223
224 CLSCF Parameters:
225 charge = 0.0000000000
226 ndocc = 5
227 docc = [ 3 0 1 1 ]
228
229 Functional:
230 Standard Density Functional: HFS
231 Sum of Functionals:
232 +1.0000000000000000
233 Object of type SlaterXFunctional
234 Integrator:
235 RadialAngularIntegrator:
236 Pruned fine grid employed
237 The following keywords in "orthog_h2ohfs6311ppgssc2vt1gs.in" were ignored:
238 mpqc:mole:guess_wavefunction:multiplicity
239 mpqc:mole:multiplicity
240
241 CPU Wall
242mpqc: 9.35 10.05
243 NAO: 0.04 0.04
244 calc: 9.11 9.80
245 compute gradient: 3.50 3.88
246 nuc rep: 0.00 0.00
247 one electron gradient: 0.03 0.03
248 overlap gradient: 0.02 0.01
249 two electron gradient: 3.45 3.84
250 grad: 3.45 3.83
251 integrate: 2.20 2.55
252 two-body: 0.26 0.29
253 contribution: 0.14 0.17
254 start thread: 0.14 0.14
255 stop thread: 0.00 0.03
256 setup: 0.12 0.13
257 vector: 5.60 5.92
258 density: 0.01 0.00
259 evals: 0.01 0.01
260 extrap: 0.02 0.02
261 fock: 4.57 4.89
262 accum: 0.00 0.00
263 init pmax: 0.00 0.00
264 integrate: 4.12 4.43
265 local data: 0.01 0.00
266 setup: 0.04 0.05
267 start thread: 0.26 0.22
268 stop thread: 0.00 0.02
269 sum: 0.00 0.00
270 symm: 0.05 0.06
271 input: 0.20 0.20
272 vector: 0.04 0.04
273 density: 0.01 0.00
274 evals: 0.01 0.00
275 extrap: 0.01 0.01
276 fock: 0.01 0.02
277 accum: 0.00 0.00
278 ao_gmat: 0.00 0.01
279 start thread: 0.00 0.00
280 stop thread: 0.00 0.00
281 init pmax: 0.00 0.00
282 local data: 0.00 0.00
283 setup: 0.00 0.01
284 sum: 0.00 0.00
285 symm: 0.01 0.01
286
287 End Time: Sat Apr 6 14:14:53 2002
288
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